HST3D: A COMPUTER CODE FOR SIMULATION OF HEAT AND SOLUTE TRANSPORT

IN THREE-DIMENSIONAL GROUND-WATER FLOW SYSTEMS

By Kenneth L. Kipp, J r .
U. S. GEOLOGICAL SURVEY
Water -Resour ces Investigations Repor t 86-4095
Denver , Color ado
1987
UNITED STATES DEPARTMENT OF THE INTERIOR
DONALD PAUL HODEL, Secr etar y
GEOLOGICAL SURVEY
Dallas L. Peck, Dir ector
For additional infor mation
wr ite to:
Pr oject Chief, WRD, Centr al Region
U. S. Geological Sur vey,
MS 413, Box 25046,
Denver Feder al Center
Denver , CO 80225
Copies of this r epor t can
be pur chased fr om:
U. S. Geological Sur vey
Books and Open-File Repor ts
Feder al Center , Bldg. 810
Box 25425,
Denver , CO 80225
[Telephone: ( 303) 236-7476]
CONTENTS
Abs
1.
2.
3.
itr act-- -------------------------------- --- --- ______ ____
Intr oduction----- - -------- ____________ _______ _ ___ _____
1. 1. Over view of the simulator -- -------- -- --- _______ __
1. 2. Applicability and limitations------------------------- -----
1. 3. Pur pose and scope------ ----- ------ -- _____ ________
1. 4. Acknowledgments-------- - - ---- --- ---- - - ---
Theor y --------------------------------------------------------------
2. 1. Flow and tr anspor t equations-------------------- -----------
2. 1. 1. Gr ound-water flow equation------ - --- ---- -
2. 1. 2. Heat-tr anspor t equation-------- - ---- -----
2. 1. 3. Solute-tr anspor t equation--- ---- _________________
2. 2. Pr oper ty functions and tr anspor t coefficients-- ---- - -
2. 2. 1. Fluid-density function--- - - -- -------
2. 2. 2. Fluid-viscosity function-- --- -- ------ _______
2. 2. 3. Fluid enthalpy ----------------------------------------
2. 2. 4. Por ous-medium enthalpy- - ______ ______ ________
2. 2. 5. Por ous-medium compr essibility-------- _______________
2. 2. 6. Disper sion coefficients------------ ____---- --_- -
2. 2. 6. 1. Solute disper sion- ______ ___ -__ -__
2. 2. 6. 2. Ther mal disper sion _-_-_-- -- ____ _
2. 3. Expanded-system equations- - ---- - ---- - _---
2. 4. Sour ce or sink ter ms--the well model------------ ---------
2. 4. 1. The well-bor e model -----------------------------------
2. 4. 2. The well-r iser model ----------------------------------
2. 5. Boundar y conditions------ ---- ------------- ________ ___
2. 5. 1. Specified pr essur e, temper atur e and solute-mass
fr action------ - - ----- -- -- - - _________
2. 5. 2. Specified-flux boundar y conditions--- --- __-_
2. 5. 3. Leakage boundar y conditions---- -- ------- _______
2. 5. 3. 1. Leaky-aquifer boundar y---- -------------------
2. 5. 3. 2. River -leakage boundar y----------------- ------
2. 5. 4. Aquifer -influence-function boundar y conditions--------
2. 5. 4. 1. Pot-aquifer -influence function-------- -----
2. 5. 4. 2. Tr ansient-flow aquifer -influence function------
2. 5. 5. Heat-conduction boundar y condition- ------ ---------
2. 5. 6. Unconfined aquifer , fr ee-sur face boundar y condition -
2. 6. Initial conditions--------------- ------------ -- - --
Numer ical implementation------------------------- -----------------
3. 1. Equation discr etization- ------- ____-____-_-_ - - -
3. 1. 1. Car tesian coor dinates---------- ------- -- --- -
3. 1. 2. Cylindr ical coor dinates--- -------------- ________
3. 1. 3. Tempor al discr etization---- --- - -- _______
3. 1. 4 Finite-differ ence flow and tr anspor t equations--------
3. 1. 5. Numer ical disper sion and oscillation cr iter ia--- - -
3. 1. 6. Automatic time-step algor ithm-------- - -- ------
3. 1. 7. Discr etization guidelines- -- --- -- - -- -
3. 2. Pr oper ty functions and tr anspor t coefficients - -----
3. 3. Sour ce or sink ter ms--the well model--- - - - --------
Page
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Page
3. 3. Sour ce or sink ter ms the well model Continued
3. 3. 1. The well-bor e model 120
3. 3. 2. The well-r iser model 128
3. 4. Boundar y conditions-- ------- -_----_-__----_---------_-___
3. 4. 1. Specified pr essur e, temper atur e, and solute-mass
fr action---- ----- --_---__-------_----- ________
3. 4. 2. Specified-flux boundar y conditions-------- ---------- 132
3. 4. 3. Leakage-boundar y conditions----- ----- ------------- 133
3. 4. 4. Aquifer -influence-function boundar y conditions-------- 134
3. 4. 4. 1. Pot-aquifer -influence function----------------- 134
3. 4. 4. 2. Tr ansient-flow aquifer -influence function------ 135
3. 4. 5. Heat-conduction boundar y condition-------------------- 139
3. 4. 6. Unconfined-aquifer , fr ee-sur face boundar y condition--- 140
3. 5. Initial conditions- --------------- _________ __________ 143
3. 6. Equation solution - ------------ ---- ____ _____________ 144
3. 6. 1. Modification of the flow and tr anspor t equations------ 145
3. 6. 2. Sequential solution---- _____-_____-__------___--__ 145
3. 7. Matr ix solver s 148
3. 7. 1. The alter nating diagonal, D4, dir ect-equation
solver ----- --------------------------- ---__---__ 149
3. 7. 2. The two-line, successive-over r elaxation technique----- 152
3. 7. 3. Choosing the equation solver -------------------------- 158
3. 8. Global-balance calculations------ -------------------------- 158
4. Computer -code descr iption------------- ------------------------- - 161
4. 1. Code or ganization ---- _------_-_----------------------- - 16!
4. 2. Memor y allocation, ar r ay-size r equir ements, and subpr ogr am
communication---------------------------------------------- 166 ^
4. 3. File usage 176
4. 4. Initialization of var iables---------------------------------- 177
4. 5. Pr ogr am execution-------------------------------------------- 177
4. 6. Restar t option----------------------------------------------- 177
5. The data-input file -- 179
5. 1. List dir ected input------------------------------------------ 179
5. 2. Pr epar ing the data-input file---------------- -------------- 180
5. 2. 1. Gener al infor mation - - - 180
5. 2. 2. Input-r ecor d descr iptions --------------------------- 189
6. Output descr iption------------------ ------------- ____ _______ 230
7. Computer -system consider ations------------ _______-_--------------- 233
8. Computer -code ver ification----------- ----------------------------- 235
8. 1. Summar y of ver ification test pr oblems------------------------ 235
8. 1. 1. One-dimensional flow----------- --------------------- 235
8. 1. 2. Flow to a well 236
8. 1. 3. One-dimensional flow 239
8. 1. 4. One-dimensional solute tr anspor t--------- ----------- 241
8. 1. 5. One-dimensional heat conduction----------- ---------- 243
8. 1. 6. One-dimensional heat tr anspor t--- ------------------- 244
8. 1. 7. Ther mal injection in a cylindr ical coor dinate system-- 246
IV
Page
8. Computer -code ver ification Continued
8. 2. Two example pr oblems----------------------------------------- 247
8. 2. 1. Solute tr anspor t with var iable density and var iable
viscosity--------- -------------------------------- 247
8. 2. 2. Heat tr anspor t with var iable density and var iable
viscosity------------------------------------------- 304
9. Notation 343
9. 1. Roman- ---- - 343
9. 2. Gr eek -- - - 360
9. 3. Mathematical oper ator s and special functions----------------- 363
10. Refer ences--- -------- ___________________________________________ 355
11. Supplemental data---- --- - 372
11. 1. HST3D pr ogr am var iable list with definitions - 372
11. 2. Cr oss-r efer ence list of var iables--------------------------- 394
11. 3. Cr oss-r efer ence list of common blocks----------------------- 509
11. 4. Comment for m and mailing-list r equest----------------------- 516
FIGURES
Page
Figur e 2. 1. Sketch of well-model geometr y showing the well bor e and
well-r iser sections and the well-datum level------------- 32
2. 2. Sketch of geometr y for a leaky-aquifer boundar y
condition------------------------------------------------ 54
2. 3. Diagr ammatic section showing geometr y for a r iver -leakage
boundar y------- --------------------------------- _____ 57
2. 4. Plan view of inner - and outer -aquifer r egions and
boundar ies: A, Outer -aquifer r egion completely
sur r ounding inner -aquifer r egion; B, outer -aquifer
r egion half-sur r ounding inner -aquifer r egion------------- 61
2. 5. A, plan view, and B, cr oss-sectional view of inner - and
outer -aquifer r egions with an imper meable exter ior
boundar y for the outer -aquifer r egion-------------------- 63
3. 1. Sketch of finite-differ ence spatial discr etization of
the simulation r egion-------------- -------------------- yg
3. 2. Sketch of finite-differ ence spatial discr etization for a
cylindr ical-coor dinate system--------- -- ------------ 79
3. 3. Sketch of a node with its cell volume showing the
subdomain volumes and the subdomain faces--------------- 80
3. 4. Sketch of a node in a cylindr ical-coor dinate system
with its cell volume showing the cell faces, the
subdomain volumes, and the subdomain faces-------------- 82
3. 5. Sketch of a boundar y node with its half-cell volume
showing the cell faces and the subdomain volumes-------- 96
3. 6. Sketch of velocity vector s used for the disper sion-
coefficient calculation for a given cell-------- ------ 118
3. 7. Sketch of the matr ix str uctur e and the r ectangular
pr ism of nodes for the flow or heat-tr anspor t, or
solute-tr anspor t equation in finite-differ ence for m----- 150
Page
Figur e 3. 8. Sketch of the matr ix str uctur e with the D4 alter nating-
diagonal-plane, node-r enumber ing scheme----------------- 151
3. 9 Sketch of the matr ix str uctur e with two-line, successive-
over r elaxation node-r enumber ing scheme--- --- -------- 154
4. 1. Connection char t for the HST3D main pr ogr am and
subpr ogr am showing r outine hier ar chy and calculation . ^*
loops--------------------------------------------------- 168
8. 1. Sketch of the gr id with boundar y conditions for
example pr oblem i-------------- _____________ ________ 250
TABLES
Page
Table 2. 1. Pipe-r oughness values------ ------------------- -- _____ 42
3. 1. Tr uncation er r or s and oscillation cr iter ia for
one-dimensional par abolic equations------------ -------- n4
3. 2. Coefficients for the analytical appr oximations to the
Van Ever dingen and Hur st aquifer -influence functions----- 139
4. 1. Space allocation within the lar ge, var iably par titioned
integer ar r ay, IVPA---------------- ------ -_____-_-___ 179
4. 2. Space allocation within the lar ge, var iably par titioned
r eal ar r ay, VPA---------------------------- ----- ----- 171
5. 1. Data-input for m 182
5. 2 Inch-pound and Inter national System units used in the
heat- and solute-tr anspor t simulator -- -------- _______ jgg
5. 3. Option lists for pr ogr am-contr ol var iables----------------- 228 ^
8. 1. Repr esentative values for the pr essur e incr ease fr om
the HST3D simulator and the r esults of Car nahan and
other s ( 1969) 236
8. 2. Compar ison of dr awdown values calculated by HST3D with
those of Lohman ( 1972, p. 19) 238
8. 3. Scaled solute-concentr ation values calculated by HST3D
compar ed to the one-dimensional finite-differ ence solu-
tion of Gr ove and Stollenwer k ( 1984) and the analytical
solution of Ogata and Banks ( 1961) 242
8. 4. Scaled temper atur e values calculated by HST3D compar ed to
the one-dimensional finite-differ ence solution of Gr ove
and Stollenwer k ( 1984) and the analytical solution of
Ogata and Banks ( 1961) 245
8. 5. Input-data file for example pr oblem 1--- ----------------- 251
8. 6. Output file for example pr oblem i-------------------------- 256
8. 7. Input-data file for example pr oblem 2---------------- ---- 306
8. 8. Selections fr om the output file for example pr oblem 2 ---- 312
11. 1. HST3D pr ogr am var iable list with definitions 373
11. 2. Cr oss-r efer ence list of var iables---------------------- -- 395
11. 3. Cr oss-r efer ence list of common blocks-- ---- - _______ 510
I
VI
CONVERSION FACTORS
The HST3D simulator pr ogr am per for ms calculations in metr ic units.
However , it will accept input and pr oduce output in inch-pound units. The
conver sion factor s ar e listed below:
Multiply
kilogr am ( kg)
meter ( m)
millimeter ( mm)
second ( s)
degr ee Celsius ( C)
Kelvin ( K)
J oule ( J ) or Watt-
second ( W-s)
squar e meter ( m 2 )
cubic meter ( m 3 )
meter -second ( m-s)
Pascal ( Pa)
meter per second ( m/s)
squar e meter per second
( m 2 /s)
cubic meter per second
( m 3 /s)
liter per second ( /s)
kilogr am per second
( kg/s)
Pascal per second
( Pa/s)
cubic meter per cubic
meter -second ( m 3 /m 3 -s)
kilogr am per cubic
meter ( kg/m 3 )
Watt per cubic meter
( W/m 3 )
J oule per kilogr am
( J /kg)
J oule per kilogr am
( J /kg)
cubic meter per kilogr am
( m 3 /kg)
cubic meter per squar e
meter -second ( m 3 /m 2 -s)
Watt per squar e meter
( W/m 2 )
kilogr am per squar e
meter -second ( kg/m 2 -s)
By
2. 204622
3. 280840
3. 937008 x io~ 2
1. 157407 x 10" 5
T( F) = 1. 8T( C) + 32
T( F) = 1. 8T( K) - 459. 67
9. 478170 x io" 4
10. 76391
35. 31466
3. 797267 x io~ 5
1. 450377 x io~ 4
2. 834646 x
9. 300018 x
3. 051187 x io 6
3. 051187 x io 3
1. 904794 x io 5
12. 53126
8. 6400 x io 4
6. 242797 x io~ 2
9. 662109 x io' 2
4. 299226 x io~ 4
0. 3345526
16. 01846
2. 834646 x io 5
0. 3169983
1. 769611 x io 4
T o o btain
pound ( Ib)
foot ( ft)
inch ( in. )
day ( d)
degr ee Fahr enheit ( F)
degr ee Fahr enheit ( F)
Br itish Ther mal Unit
( BTU)
squar e foot ( ft 2 )
cubic foot ( ft 3 )
foot-day ( ft-d)
pound per squar e inch
( psi)
foot per day ( ft/d)
squar e foot per day
( ft 2 /d)
cubic foot per day
( ft 3 /d)
cubic foot per day
( ft 3 /d)
pound per day ( Ib/d)
pound per squar e inch
per day ( Ib/in 2 /d)
cubic foot per cubic
foot-day ( ft 3 /ft 3 -d)
pound per cubic foot
( Ib/ft 3 ) 1
Br itish Ther mal Unit
per hour -cubic
foot ( BTU/h-ft 3 )
Br itish Ther mal Unit
per pound ( BTU/lb)
foot-pound for ce per
pound mass
( ft-lbf/lbm)
cubic foot per pound
( ft 3 /ib)
cubic foot per squar e
foot-day ( ft 3 /ft 2 -d)
Br itish Ther mal Unit
per hour -squar e foot
( BTU/h-ft 2 )
pound per Fquar e
foot-day ( Ib/ft 2 -d)
VI1
cubic meter per meter -second
( m 3 /m-s)
kilogr am per meter -second
( kg/m-s)
J oule per kilogr am-meter
( J /kg-m)
Watt per meter -degr ee
Celsius ( W/m- C)
Watt per squar e meter -
degr ee Celsius ( W/m 2 - C)
J oule per kilogr am-
degr ee Celsius ( J /kg- C)
J oule per cubic meter -degr ee
Celsius ( J /m 3 - C)
9. 300018 x io 5
1,000
1. 310404 x 10"
13. 86941
0. 1761102
2. 388459 x 10
1. 491066 x 10
-4
-5
cubic meter per second-meter - 6. 412138 x
Pascal ( m 3 /s-m-Pa)
cubic foot per foot-day
( ft 3 /ft-d)
centipoise ( cP) 2
Br itish Ther mal Unit
per pound-foot
( BTU/lb-ft)
Br itish Ther mal Unit
per foot-hour -degr ee
Fahr enheit
( BTU/ft-h- F)
Br itish Ther mal Unit
per hour -squar e
foot-degr ee Fahr enheit
( BTU/h-ft 2 - F)
Br itish Ther mal Unit
per pound-degr ee
Fahr enheit
( BTU/lb- F)
Br itish Ther mal Unit
per cubic foot-degr ee
Fahr enheit
( BTU/ft 3 - F)
cubic foot per day-
foot-pound-squar e
inch ( ft 3 /d-ft-psi)
1 A weight density r ather than a mass density.
2 Not inch-pound but common usage.
Vlll
HST3D: A COMPUTER CODE FOR SIMULATION OF HEAT AND SOLUTE TRANSPORT
IN THREE-DIMENSIONAL GROUND-WATER FLOW SYSTEMS
By Kenneth L. Kipp J r .
ABSTRACT
The Heat- and Solute-Tr anspor t Pr ogr am ( HST3D) simulates gr ound-water
flow and associated heat and solute tr anspor t in thr ee dimensions. The HST3D
pr ogr am may be used for analysis of pr oblems such as those r elated to sub-
sur face-waste injection, landfill leaching, saltwater intr usion, fr eshwater
r echar ge and r ecover y, r adioactive-waste disposal, hot-water geother mal
systems, and subsur face-ener gy stor age. The thr ee gover ning equations ar e
coupled thr ough the inter stitial por e velocity, the dependence of the fluid
density on pr essur e, temper atur e, and solute-mass fr action, and the dependence
of the fluid viscosity on temper atur e and solute-mass fr action. The solute-
tr anspor t equation is for only a single, solute species with possible linear -
equilibr ium sor ption and linear decay. Finite-differ ence techniques ar e used
to discr etize the gover ning equations using a point-distr ibuted gr id. The
flow-, heat- and solute-tr anspor t equations ar e solved, in tur n, after a
par tial Gauss-r eduction scheme is used to modify them. The modified equations
ar e mor e tightly coupled and have better stability for the numer ical solutions,
The basic sour ce-sink ter m r epr esents wells. A complex well-flow model
may be used to simulate specified flow r ate and pr essur e conditions at the
land sur face or within the aquifer , with or without pr essur e and flow-r ate
constr aints. Boundar y-condition types offer ed include specified value,
specified flux, leakage, heat conduction, an appr oximate fr ee sur face, and two
types of aquifer -influence functions. All boundar y conditions can be
functions of time.
Two techniques ar e available for solution of the finite-differ ence matr ix
equations. One technique is a dir ect-elimination solver , using equations
r eor der ed by alter nating diagonal planes. The other technique is an iter ative
solver , using two-line successive over r elaxation. A r estar t option is
available for stor ing inter mediate r esults and r estar ting the simulation at an
inter mediate time with modified boundar y conditions. This featur e also can be
used as pr otection against computer -system failur e.
Data input and output may be in metr ic ( SI) units or inch-pound units.
Output may include tables of dependent var iables and par ameter s, zoned-contour
maps, and plots of the dependent var iables ver sus time. The HST3D pr ogr am is
a descendant of the Sur vey Waste Injection Pr ogr am ( SWIP) wr itten for the U. S.
Geological Sur vey under contr act.
1. INTRODUCTION
1. 1. OVERVIEW OF THE SIMULATOR
The computer pr ogr am ( HST3D) descr ibed in this r epor t simulates heat and
solute tr anspor t in thr ee-dimensional satur ated gr ound-water flow systems.
The equations that ar e solved numer ically ar e: ( 1) The satur ated gr ound-water
flow equation, for med fr om the combination of the conser vation of total-fluid
mass and Dar cy' s Law for flow in por ous media; ( 2) the heat-tr anspor t equation
fr om the conser vation of enthalpy for the fluid and por ous medium; and ( 3) the
solute-tr anspor t equation fr om the conser vation of mass for a single-solute
species, that may decay and may adsor b onto the por ous medium. These thr ee
equations ar e coupled thr ough the dependence of advective tr anspor t on the
inter stitial fluid-velocity field, the dependence of fluid viscosity on
temper atur e and solute concentr ation, and the dependence of fluid density on
pr essur e, temper atur e, and solute concentr ation.
Numer ical solutions ar e obtained for each of the dependent var iables:
pr essur e, temper atur e, and mass fr action ( solute concentr ation) in tur n, using
a set of modified equations that mor e dir ectly link the or iginal equations
thr ough the velocity-, density-, and viscosity-coupling ter ms. Finite-
differ ence techniques ar e used for the spatial and tempor al discr etization of
the equations. When supplied with appr opr iate boundar y and initial conditions
and system-par ameter distr ibutions, simulation calculations can be per for med
to evaluate a wide var iety of heat- and solute-tr anspor t situations.
The computer code ( HST3D) descr ibed in this documentation is a descendant
of a computer code for calculating the effects of liquid-waste disposal into
deep, saline aquifer s, developed by INTERCOM? Resour ce Development and
Engineer ing Inc. 1976) for the U. S. Geological Sur vey and r evised by INTERA
Envir onmental Consultants Inc. ( 1979) . The par ent code, known as the Sur vey
Waste Injection Pr ogr am ( SWIP) , has been completely r ewr itten with many major
and minor modifications, impr ovements, and cor r ection of sever al er r or s.
Featur es included in HST3D ar e br iefly descr ibed as follows:
1. Specified-value and specified-flux boundar y conditions
ar e independent of each other and independent of the well
or aquifer -influence-function boundar y conditions. The
boundar y conditions also may var y with time.
2. Specified heat- and solute-flux boundar y conditions ar e available.
3. The leakage boundar y conditions ar e gener alized and a r iver -
leakage boundar y condition is available.
4. Por ous-medium ther mal pr oper ties, disper sivity, and
compr essibility, may have spatial var iation defined by zones.
5. A point-distr ibuted, finite-differ ence gr id is employed, r ather than
a cell- or block-center ed gr id, for less tr uncation er r or and
easier incor por ation of boundar y conditions.
6. The heat-conduction boundar y condition is gener alized to apply
to any cell face.
7. Global-flow, and heat- and solute-balance calculations ar e per for med
including flux calculations thr ough specified pr essur e, temper -
atur e, and mass-fr action boundar ies.
8. A r obust algor ithm for the computation of the optimum
over r elaxation factor for the two-line, successive-over r elaxation,
matr ix-solution method is used, with a conver gence
cr iter ion that includes the matr ix spectr al-r adius estimate.
9. The code is or ganized for a logical flow of calculation and a
modular str uctur e.
10. The code length is about 12,000 lines, using FORTRAN 77
language constr ucts for cleaner , mor e efficient coding than
possible with FORTRAN 66. However , clar ity has not been
sacr ificed for ultimate efficiency.
11. Comments have been included liber ally for ease of under standing
the pr ogr am.
12. All ar r ays with lengths depending on the size of the pr oblem ar e
in two var iably-par titioned ar r ays, integer and r eal, to facilitate
double-pr ecision ar ithmetic.
13. Ar r ays r equir ed for ther mal or solute calculations exclusively ar e
eliminated if only one of these tr anspor ted quantities is being
simulated, which r esults in a consider able decr ease in computer
stor age.
14. Ar r ays used for a specific type of boundar y condition or sour ce-sink
condition ar e dimensioned only to the length r equir ed.
15. The allocation of space for the dir ect-equation solver is
explicitly deter mined dur ing ar r ay-space allocation, r ather
than estimated.
16. Logical var iables ar e used to contr ol the flow of pr ogr am execution
for ease of option selection.
17. The input file is in fr ee-for mat to facilitate input fr om ter minals.
18. The input file is or ganized into logical gr oups for par ameter
specifications.
19. User comments can be fr eely incor por ated into the input file
for r apid identification of the data. An input-file for m
is available which the user can fill out at the ter minal for a
given simulation.
20. A r ead-echo file may be wr itten to aid in locating er r or s in the
data-input file.
21. Char acter plots of the por ous-media zones may be cr eated on the
output file to facilitate checking the zonation.
22. Although the inter nal calculations of the pr ogr am ar e per for med in
metr ic units, the input and output can be chosen to be in
inch-pound units.
23. The output mater ial is made easily under standable by avoiding
var iable names, by logical gr ouping on the page, and by
including supplementar y infor mation.
24. Er r or tests ar e included to catch likely mistakes in data input.
25. Er r or messages ar e pr inted explicity r ather than as code number s.
26. Ther e is no limit on the number of plots that can be cr eated.
The number of calculated points in time per plot is limited to
thr ee times the total number of gr id points, while the number
of obser ved points in time is limited to two times the number
of gr id points. The user can select ever y nth point to be
plotted, if this number is limiting.
27. The solute concentr ation can be chosen to be the mass fr action
or a scaled mass fr action that r anges fr om 0 to 1. This choice
was available in the SWIP code, but the user was not clear ly made
awar e of which option was selected.
28. Two types of r estar t option ar e available: a per iodic check-point
dump for pr otection against computer -system failur e, and a
specific dump for user r eview and possible modification of
par ameter s.
29. Map-contour inter vals can be automatically deter mined to be a
multiple of 2, 5, or 10, and the contour zones ar e "zebr a str iped"
for easier r eading.
30. Initial-pr essur e conditions can be specified to be other than
hydr ostatic. For example, an initial water -table
configur ation can be used.
31. The pr ecipitation-infiltr ation option is contained in the
distr ibuted flux-boundar y conditions.
32. The conductive-heat-loss to over bur den and under bur den is a
gener al, heat-tr ansfer calculation, applicable to any
cell face in the r egion.
33. The well-r iser , heat-tr ansfer calculation is based on heat
tr ansfer fr om a known-temper atur e, cylindr ical boundar y, and
higher or der assymptotic expansions have been used.
34. The well-r iser calculation has been for mulated to solve the
total-ener gy and momentum balance equations simultaneously,
using the Bulir sch-Stoer algor ithm for integr ation of the
or dinar y differ ential equations.
35. The well-bor e equations ar e implicitly coupled to the system
equations for cases of cylindr ical geometr y.
36. The well-datum pr essur e and the well-flow r ate allocation
calculations may be per for med iter atively in conjunction with
the solution of the flow equation, or explicitly.
37. The full nine-component, or an appr oximate thr ee-component,
disper sion-coefficient tensor may be used for cr oss-disper sive
flux calculations.
The pur pose of simulation modeling the tr anspor t of heat and solute in
gr ound-water flow systems is to gain a quantitative under standing of how the
sour ces and sinks, the boundar y conditions, and the aquifer par ameter s
inter act to cause gr ound-water flow patter ns and consequent ther mal- and
solute-concentr ation movement in a system under investigation. Of par ticular
inter est ar e the magnitudes of concentr ations and dischar ges at inter faces
with the envir onment, for example, in cases of aquifer contamination.
Natur ally, the quality or degr ee of r ealism of a given simulation is str ongly
dependent on the quantity and quality of the par ameter distr ibution, boundar y-
condition, and sour ce-sink data. Acquir ing this data can be a major task of
the modeling pr oject.
1. 2. APPLICABILITY AND LIMITATIONS
The HST3D code is suitable for simulating gr ound-water flow and the
associated heat and solute tr anspor t, in satur ated, thr ee-dimensional flow
systems with var iable density and viscosity. As such, the code is applicable
to the study of waste injection into saline aquifer s, landfill-contaminant
movement, seawater intr usion in coastal r egions, br ine disposal, fr esh-water
stor age in saline aquifer s, heat stor age in aquifer s, liquid-phase geother mal
systems, and similar tr anspor t situations. If desir ed, only the gr ound-water
flow or only the heat- or the solute-tr anspor t equation may be solved in
conjunction with gr ound-water flow. Thr ee-dimensional car tesian or
axisymmetr ic, cylindr ical-coor dinate systems ar e available.
The pr imar y limitation of this code r esults fr om the use of finite-
differ ence techniques for the spatial- and tempor al-der ivative appr oximations,
Wher e longitudinal and tr ansver se disper sivities may be small, cell sizes will
need to be small to minimize numer ical disper sion or oscillation. Fur ther -
mor e, if the r egion of solute movement is somewhat convoluted and thr ee-
dimensional, the pr ojection of nodal lines fr om r egions of high-nodal density
will cause mor e nodes than ar e needed to appear in other r egions. These two
factor s can combine to cause an excessive number of nodes to be involved for a
given simulation, thus making the simulation pr ohibitively expensive because
of computer -stor age and computation-time r equir ements. In such cases, a
simple model of the system, useful for investigating mechanisms and testing
hypotheses, may be all that is pr actical.
Another limitation r esults fr om a phenomenon called gr id-or ientation
effect ( Aziz and Settar i, 1979, p. 332) , wher eby numer ical simulations of
miscible displacement conver ge to two separ ate solutions, as the mesh size is
r efined, depending on whether the major velocity vector s ar e par allel to one
of the coor dinate dir ections or ar e diagonally or iented. The effect is mor e
pr onounced for conditions of little disper sion or piston-like displacement of
the solute, and for conditions of the viscosity of the displacing fluid much
less than the viscosity of the displaced fluid. The effect vir tually is
absent if the two viscosities ar e near ly equal, or if the disper sion
coefficient is lar ge. The pr imar y cause of the gr id-or ientation effect
appear s to be the use of a seven-point differ ence for mula for the thr ee-
dimensional-flow and solute-tr anspor t equations, because this for mula
r estr icts tr anspor t in the diagonal dir ections. Use of a gr id wher e the major
velocity vector s ar e or iented par allel to one of the coor dinate dir ections,
has been found to give mor e r ealistic simulation r esults ( Aziz and Settar i,
1979, p. 336) . To completely eliminate this pr oblem, a higher -or der
differ encing scheme, or cur vilinear coor dinates need to be used, but these
modifications ar e beyond the scope of the pr esent ver sion of HST3D.
Ther e is a limitation on which boundar y conditions can be used with a
tilted coor dinate system. The fr ee sur face and leakage boundar y conditions
r equir e that the z-axis be or iented in the ver tical dir ection.
A limitation that is secondar y for most gr ound-water flow and tr anspor t
modeling is that two types of tr anspor t phenomena exist that this type of
numer ical simulation has difficulty in r epr esenting quantitatively. The fir st
phenomenon, viscous-finger ing instabilities, may occur dur ing the displacement
of a r esident fluid by an injected fluid with significantly less viscosity.
The injected fluid for ms channels or finger s thr ough the r esident fluid, as
descr ibed by Ar onofsky ( 1952) , Saffman and Taylor ( 1958) , and Sheidegger
( 1960) . The second phenomenon may occur in the situation wher e a fluid of
gr eater density over lies one of lesser density. Rayleigh-Taylor convective
cells ar e for med that mix the two fluids ( Wooding, 1959) . Numer ical
simulation tends to pr edict these tr anspor t instabilities later than they
occur in labor ator y-scale exper iments. When per tur bations ar e pr esent to
initiate the instabilities, the gener al magnitudes often ar e calculated to be
less than those that actually occur ( Scheidegger and J ohnson, 1963; and
Dougher ty, 1963) . However , labor ator y-scale viscous finger ing and convective-
cell for mation may be much mor e unstable than the cor r esponding field-scale
phenomenon, because of the smaller disper sivity at the labor ator y scale.
Ther efor e, at the field scale, numer ical simulation may not be so much in
er r or in r epr esenting these instabilities. Never theless, these limitations
need to be be kept in mind when simulating fluid flow with lar ge viscosity or
density contr asts.
Another secondar y limitation is that this is a r ather gener al computer
code. The var iety of discr etization, boundar y-condition, and sour ce-sink
options make this code not as computationally efficient as a simulation code
designed specifically for a given system being investigated. This limitation
is compensated by the ability of the HST3D simulator to r epr esent a wide
var iety of physical situations.
1. 3. PURPOSE AND SCOPE
The pur pose of this documentation is to pr ovide the user with infor mation
on the theor y, assumptions, and equations being numer ically solved, the
numer ical-solution methods employed, and the var ious pr ogr am options avail-
able. The sets of ver ification test pr oblems ar e pr esented and two example
pr oblems ar e descr ibed in detail with input and output files. Sections on the
code or ganization, input infor mation, and output infor mation, as well as a
list of var iable-definitions and a cr oss-r efer ence map ar e pr ovided. The
documentation is intended to be sufficiently complete and under standable so
the user easily can obtain successful simulations, diagnose most computational
pr oblems, develop r emedies, and incor por ate minor pr ogr am additions or
modifications to suit specific modeling needs.
Each r elease of the HST3D pr ogr am code is identified by a r elease number .
This documentation is for r elease 1. 0, and this number will change as modifi-
cations, cor r ections, and additions ar e made to the pr ogr am. Updates to the
documentation will be keyed to the r elease number .
1. 4. ACKNOWLEDGMENTS
The contr ibutions of J . E. Car r , J . B. Gillespie, and A. H. Welch, of the
U. S. Geological Sur vey who pr ovided application pr oblems that influenced
pr ogr am development, and of R. T. Miller and M. L. Mer r itt, also with the U. S.
Geological Sur vey, who helped with pr ogr am testing, ar e gr atefully
acknowledged.
10
2. THEORY
2. 1. FLOW AND TRANSPORT EQUATIONS
Der ivation of the satur ated gr ound-water flow and heat- and solute-
tr anspor t equations solved by this pr ogr am can be found in r efer ences such as
Bear ( 1972) or Huyakor n and Finder ( 1983) . Only the assumptions leading to
these equations will be pr esented her e. Explanations of the notation will
appear after the fir st usage. A complete table of notation appear s in
chapter 9. In the r epor t, all var iables will be given with metr ic ( SI) units
of measur e.
2. 1. 1. Gr ound-Water Flow Equation
The par tial-differ ential equation of gr ound-water flow is based on the
following assumptions:
Gr ound water fully satur ates the por ous medium within the r egion of
gr ound-water flow.
Gr ound-water flow is descr ibed by Dar cy' s Law.
The por ous medium is compr essible.
The fluid is compr essible.
The por osity and per meability ar e functions of space.
The coor dinate system is chosen to be alined with the pr incipal
dir ections of the per meability tensor so that this tensor is
diagonal for anisotr opic media.
The coor dinate system is or thogonal as ar e the pr incipal dir ections of
the per meability tensor .
The coor dinate system is r ight-handed with the z-axis pointing
ver tically upwar d.
The fluid viscosity is a function of space and time thr ough dependence
on temper atur e and solute concentr ation.
Density-gr adient diffusive fluxes of the bulk fluid ar e neglected
r elative to advective-mass fluxes.
11
Disper sive-mass fluxes of the bulk fluid fr om spatial-velocity
fluctuations ar e not included.
Contr ibutions to the total fluid-mass balance fr om pur e-solute-
mass sour ces within the r egion ar e not included.
Pr essur e is chosen as the dependent var iable for fluid flow, because no
potentiometr ic-head function exists for density fields that depend on
temper atur e and solute concentr ation. All pr essur es denoted by p ar e
expr essed r elative to atmospher ic pr essur e. Absolute pr essur es ar e denoted by
p. The flow equation is based on the conser vation of total fluid mass in a
volume element, coupled with Dar cy' s Law for flow thr ough a por ous medium.
Thus:
k
TT-( Vp + pg) + qp* ; ( 2. 1. 1. la)
wher e
p is the fluid pr essur e ( Pa) ;
t is the time ( s) ;
e is the effective por osity ( -) ;
p is the fluid density ( kg/m 3 ) ;
p* is the density of a fluid sour ce ( kg/m 3 ) ;
^ is the por ous-medium per meability tensor ( m 2 ) ;
p is the fluid viscosity ( kg/m-s) ;
g is the gr avitational constant ( m/s 2 ) ; and
q is the fluid-sour ce flow-r ate intensity ( m 3 /m 3 -s) ; ( positive
is into the r egion) .
Equation 2. 1. 1. la r elates the r ate of change of total mass in the fluid
phase to net fluid-inflow r ate, and sour ce fluid-and-solute flow r ate. Note
that the density of the fluid sour ce is p* for q>0, and p for q<0.
12
The inter stitial or por e velocity, v is obtained fr om Dar cy' s Law as:
v = - ( Vp + pg) ; ( 2. 1. 1. 1b)
-
wher e
v is the inter stitial-velocity vector ( m/s) .
2. 1. 2. Heat-Tr anspor t Equation
The ther mal-ener gy-balance equation, used for heat tr anspor t, is based on
the following assumptions:
Fluid kinetic ener gy is negligible.
Ther mal-disper sive tr anspor t takes place with a mechanism analogous to
solute-disper sive tr anspor t.
Ther mal conduction occur s thr ough the fluid and por ous medium in
par allel.
Radiant-ener gy tr ansfer is neglected.
Ther mal effects of chemical r eactions ar e neglected.
Changes in gr avitational ener gy fr om diffusive and disper sive fluxes
of solute species ar e neglected.
Heating fr om viscous dissipation is neglected.
Heat capacities ar e not a function of temper atur e or solute
concentr ation.
Ther mal conductivities ar e not functions of temper atur e or solute
concentr ation.
Ther mal equilibr ium exists between the fluid and solid phases.
Ener gy tr anspor t by a diffusive flux of solute is neglected.
Only a single fluid phase exists.
Pr essur e equilibr ium exists between the fluid and por ous-medium
phases.
Changes in fluid enthalpy with pr essur e, that is, pr essur e volume wor k,
r ever sible wor k, or flow wor k, as a par cel of fluid moves ar e
neglected.
13
The velocity of the por ous medium dur ing compr ession or expansion is
neglected.
Enthalpy dependence on solute concentr ation is accounted for by a
heat-capacity adjustment.
The ther mal expansion of the por ous medium is neglected.
The ener gy equation is based upon the conser vation of enthalpy in both
the fluid and solid or por ous-medium phases of a volume of the r egion.
Enthalpy is a der ived pr oper ty containing both inter nal ener gy and flow
ener gy. Temper atur e is the dependent var iable. Thus:
9 ( epc_ + ( l-e) p c ) T = V-CeK. + ( l-e) K ) ! VT Q V^K'-^ ' v x ' r ' c s Vi v ' V x ^J**-~J
' eO, VT - V* epc_vT
n I
+ qH + qp* c f T* ; ( 2. 1. 2. 1)
wher e
T is the fluid and por ous-medium temper atur e ( C) ;
T* is the temper atur e of the fluid sour ce ( C) ;
p is the density of the solid phase ( kg/m 3 ) ;
s
c is the heat capacity of the fluid phase at constant pr essur e
( J /kg- C) ;
c is the heat capacity of the solid phase at constant pr essur e
S
( J /kg- C) ;
K_ is the ther mal conductivity of the fluid phase ( W/m- C) ;
K is the ther mal conductivity of the solid phase ( W/m- C) ;
S
gu is the ther mo-mechanical disper sion tensor ( W/m- C) ;
qu is the heat-sour ce r ate intensity ( W/m 3 ) ; and
n
I is the identity matr ix of r ank 3 ( -) .
Equation 2. 1. 2. 1 r elates the r ate of change of fluid and por ous-medium
enthalpy to the net conductive-enthalpy flux, to the net disper sive enthalpy
14
flux, to the net advective-enthalpy flux, to the heat sour ce, and to the fluid
sour ce at a given temper atur e. It is wr itten for a unit volume of fluid and
solid phase together ; that is, a unit volume of satur ated, por ous medium.
Heat is injected at temper atur e, T* , and density, p* , by a fluid sour ce; but
heat is withdr awn at temper atur e, T, and density, p by a fluid sink. A
detailed der ivation of equation 2. 1. 2. 1 is given in Faust and Mer cer ( 1977) .
2. 1. 3. Solute-Tr anspor t Equation
The equation for conser vation of a single solute species is based on the
following assumptions:
Ther mal diffusion is neglected.
Pr essur e diffusion is neglected.
Solute tr anspor t by local, inter stitial, velocity-field fluctuations
and mixing at por e junctions is descr ibed by a hydr odynamic-
disper sion coefficient.
For ced diffusion by gr avitational, electr ical, and other fields is
neglected.
The only r eaction mechanism is linear decay or disappear ance of solute.
The only solute, por ous-medium, inter action mechanism is linear -
equilibr ium sor ption.
No pur e solute sour ces occur in the fluid or solid phases.
The solute mass fr action is taken to be the dependent var iable because
the density field is var iable. It is an amount per unit mass of fluid, that
is, a mass-based concentr ation. The mor e widely used concentr ation ter m is an
amount per unit volume of fluid; that is, a volume-based concentr ation. But
volume-based concentr ation is not conser ved in a var iable-density system. The
ter m "solute concentr ation," used in this r epor t, will r efer to the mass-based
concentr ation or mass fr action. The conser vation equation for the solute in
the fluid phase can be wr itten:
15
= V'epELVw + V'epD IVw - Vepvw - \epw
ij m
-pbR fg + qp*w* ; (2.1.3.la)
where
w is the mass fr action of solute in the fluid phase ( -) ;
w* is the mass fr action of solute in the fluid sour ce ( -) ;
Hq is the mechanical-disper sion-coefficient tensor ( m 2 /s) ;
D is the effective-molecular diffusivity of the solute ( m 2 /s) ;
A. is the linear -decay r ate constant ( s" 1 ) ;
R f is the tr ansfer r ate of solute fr om fluid to solid phase per
unit mass of solid phase ( kg solute/s* kg solid phase) ; and
p, is the bulk density of the por ous medium ( kg/m 3 ) .
A similar conser vation equation can be wr itten for the solute in the
solid phase:
w)
wher e
w is the mass fr action of solute on the solid phase ( -) .
The solute is immobile when it is on the solid phase. Under the
assumption of linear -equilibr ium sor ption, the fluid-phase and solid-phase
concentr ations can be r elated by an equilibr ium-distr ibution coefficient:
w =
wher e
K, is the equilibr ium-distr ibution coefficient ( m 3 /kg) .
By combining equations 2. 1. 3. 1a-c, we obtain the final solute-
conser vation equation:
16
fj: (e + P bK d )pw = V-ep[ng + DjUVw-V-epyw - \(e+pbK d )pw
+qp*w* ; (2.1.3.2)
Equation 2. 1. 3. 2 r elates the r ate-of-change of solute in the fluid phase
to the net disper sive and diffusive flux, the net advective flux, the solute-
sour ce r ate, the solute-injection r ate with a fluid sour ce, and the solute-
decay r ate. The equation is wr itten for a unit volume of fluid and solid
phase together ; that is, a unit volume of satur ated por ous medium. Note that
solute is injected into the sytem at concentr ation, w* , and density, p* , by a
fluid sour ce; but that solute is withdr awn at concentr ation w, and density p,
by a fluid sink; that is, w* = w, if q<0.
2. 2. PROPERTY FUNCTIONS AND TRANSPORT COEFFICIENTS
Befor e the thr ee conser vation equations can be solved, infor mation about
the fluid pr oper ties, por ous-matr ix pr oper ties, and tr anspor t coefficients
need to be obtained. The fluid pr oper ties ar e density, viscosity, heat
capacity, ther mal conductivity, and r efer ence-state enthalpy. The por ous-
matr ix pr oper ties ar e por osity, compr essibility, per meability, heat capacity,
ther mal conductivity, and r efer ence-state enthalpy. The tr anspor t
coefficients ar e heat- and solute-disper sion tensor s, and the effective
molecular diffusivity, decay and sor ption coefficients of the solute. In the
HST3D simulator , density, viscosity, and por osity ar e functions of the
dependent var iables: pr essur e, temper atur e, and solute-mass fr action. The
heat- and solute-disper sion tensor s ar e functions of space and the inter -
stitial velocity. The other par ameter s ar e either unifor m or functions of
space within the simulation r egion.
17
2. 2. 1. Fluid-Density Function
Fluid density is assumed to be a function of pr essur e, temper atur e, and
solute concentr ation. For fluids such as water , a linear -density function is
usually adequate over the r anges of pr essur es, temper atur es, and solute
concentr ations encounter ed. Thus, the fluid-density function incor por ated
into this simulation code is:
or
pCp. T. w) = P( P 0 ,T 0 , 0 ) +
( w-w ) ;
o o '
p( p,T,w) = p Q + P 0 Pp ( p-p Q )
( T-T )
o o
( 2. 2. 1. la)
wher e
p is the fluid density at a r efer ence pr essur e, p , temper atur e, T ,
and mass fr action, w , ( kg/m 3 ) ;
P is the fluid compr essibility ( Pa" 1 ) ;
PT is the fluid coefficient of ther mal expansion ( C~ 1 ) ; and
P is the slope of the fluid density as a function of mass fr action
divided by the r efer ence fluid density ( -) .
Now p P is given by:
p( w ) - p( w .
KV max K mm
w - w .
max mm
18
wher e
w . is the minimum solute-mass fr action ( -) ; and
mm '
w is the maximum solute-mass fr action ( -) .
max
The user needs to specify w . and w along with p( w . ) and p( w ) . The
e mm max e ^ mm r max
minimum solute-mass fr action usually will be deter mined by the initial
conditions. If linear decay is pr esent, w . must be zer o. The maximum
solute-mass fr action usually will be deter mined by sour ce or boundar y
conditions because none of the tr anspor t pr ocesses incor por ated in the HST3D
simulator will concentr ate solute in the fluid phase. For simplicity, WQ i s
taken to be equal to w . .
^ mm
The option is available in HST3D to use a scaled, solute, mass fr action
defined by:
w - w .
, = mm ( 2. 2. 1. 2)
w -w . '
max mm
wher e
w 1 is the scaled solute-mass fr action ( -) ;
The scaled solute-mass fr action also is dimensionless and r anges fr om 0 to 1.
Commonly, for input and output of mass-fr action data, it is mor e convenient to
deal with a scaled solute-mass fr action r ather than an absolute value. With a
scaled solute-mass fr action, equation 2. 2. 1. 1b becomes:
wher e
p( p,T,w' ) = p Q + P0 P( p-P 0 ) - P 0 PT ( T-T Q ) + P 0 PW ' W, ( 2. 2. 1. 3a)
p ' = p( w ) - p( w . ) . ( 2. 2. 1. 3b)
r o r w r max mm
The er r or s caused by assuming constant values for fluid compr essibility,
coefficient of ther mal expansion, and var iation of density with solute con-
centr ation can be assessed by looking at a density table for salt br ines
( Per r y and other s, 1963, p. 3-77) .
19
Over a temper atur e r ange of about 100 C and a solute-mass fr action r ange of
20 per cent, the coefficient of ther mal expansion var ies by 60 per cent and the
density-concentr ation coefficient, p , var ies by about 10 per cent ( Per r y and
other s, 1963, p. 3-77) . The var iation of the fluid compr essibility could
not be checked because of lack of data. However , the density dependence on
pr essur e for near ly incompr essible fluids like water is much less than the
density dependence on temper atur e or solute concentr ation. Ther efor e, some
er r or will be intr oduced into the simulations by the linear -density function
wher e lar ge var iations in temper atur e and solute concentr ation ar e involved.
The r elative impor tance of pr essur e, temper atur e, and solute con-
centr ation for density var iation can be seen fr om the salt-br ine density table
given in Per r y and other s ( 1963) and the compr essibility of water . A change
in pr essur e of 10 6 Pa r esults in a density change of about 0. 04 per cent,
wher eas a change in temper atur e of 100 C r esults in a density change of about
4 per cent, but a change in solute-mass fr action of 0. 25 r esults a density
change of about 20 per cent. Thus, the salt concentr ation has the gr eatest
effect on the density for typical r anges of the var iables.
2. 2. 2. Fluid-Viscosity Function
Fluid viscosity is str ongly dependent on temper atur e, and, to a lesser
extent, on solute concentr ation. The viscosity dependence on pr essur e is
neglected. The viscosity as a function of temper atur e and scaled-solute
concentr ation is wr itten as:
-3
M( T,w' ) = 10 p ( T,w' ) exp
QV
( B 0w' + Bid-w' ) ) ( -
OV J
, ( 2. 2. 2. 1)
wher e
,w' ) is the fluid viscosity at the r efer ence temper atur e ( kg/m-s) ;
BQ, B! ar e par ameter s descr ibing the temper atur e dependence of
viscosity at the concentr ation extr emes ( C) ; and
T is the r efer ence temper atur e for viscosity ( C) .
20
The scaled solute-mass fr action of equation 2. 2. 1. 2 is used in the
viscosity function as well as the density function. The par ameter s B 0 and BI
ar e obtained fr om a least-squar es fit of viscosity ver sus temper atur e data.
If data ar e available only at a single temper atur e, the gener alized viscosity
ver sus temper atur e gr aph of Lewis and Squir e as given in Per r y and other s
( 1963, p. 3-228) is used.
The concentr ation extr emes ar e chosen to be the same minimum and maximum
mass fr actions descr ibed in section 2. 2. 1. The var iation of viscosity with
solute-mass fr action is specified in tabular for m by the user . If viscosity
data at only the minimum and maximum mass-fr action values ar e available, the
equation used for viscosity as a function of concentr ation at a given
temper atur e is:
M( w' ) = Mi( T QV ) W Mo( T ^ , ( 2. 2. 2. 2)
wher e
Po is the viscosity at the minimum-mass fr action or scaled
concentr ation of zer o ( kg/m-s) ; and
Pi is the viscosity of the maximum-mass fr action or scaled
concentr ation of one ( kg/m-s) .
Equation 2. 2. 2. 2 is used with equation 2. 2. 2. 1 or alone in the case of iso-
ther mal simulation.
The viscosity ver sus temper atur e and concentr ation data that could be
available may be divided into thr ee classes. Class 1 is the gr eatest amount
available, namely u( T) at w . and w and u( w) for a r ange of w fr om w . to
' mm max r 6 mm
w . Class 2 is viscosity ver sus temper atur e, M( T) , at only w . and w
max J r * r ' mm max
Class 3 is the least amount of data r equir ed, namely two viscosity points at
a given temper atur e at w . and w
mm max
An evaluation of the accur acy of viscosity functions given in equations
2. 2. 2. 1 and 2. 2. 2. 2 was pr esented by INTERCOM? Resour ce Development and
21
Engineer ing, Inc. ( 1976) . They found er r or s r anging fr om 5 to 14 per cent over
the temper atur e r ange fr om fr eezing to boiling for pur e water . For a solution
of sodium chlor ide with a mass fr action r anging fr om 0. 0 to 0. 24, the
differ ent amounts of data available r esulted in er r or s fr om 5 to 18 per cent at
a temper atur e of 65 C. A sucr ose solution with mass fr actions r anging fr om
0. 0 to 0. 5 showed a maximum viscosity er r or of 30 per cent. Other viscosity
functions of temper atur e and solute concentr ation may be mor e suitable for
cer tain situations.
2. 2. 3. Fluid Enthalpy
Fluid-phase enthalpy is a function of pr essur e, temper atur e, and solute
concentr ation. The pr esent ver sion of the HST3D code uses the enthalpy of
pur e water obtained fr om the steam tables of Keenan and other s ( 1969, p. 2-7
and 104-107) , which can be descr ibed as:
A .
H(p,T) = H(p ,0) + LJ [1-fpJdp + J* c fodT > (2.2.3.la)
p sat H
wher e
H is the specific enthalpy of the fluid phase ( J /kg) ;
p is the absolute pr essur e ( Pa) ;
p . is the absolute pr essur e at satur ation ( Pa) ; and
sai. .
I1 is the absolute temper atur e ( K) .
c f is the heat capacity of pur e water at constant pr essur e ( J /kg- C) .
The r efer ence state for the enthalpy tables is satur ated liquid water at
0 C wher e the r efer ence enthalpy is taken to be zer o ( Van Wylen, 1959,
p. 80) . The var iation of enthalpy with solute concentr ation is tr eated in an
appr oximate fashion, by adjusting the pur e-water enthalpy by a factor that is
the r atio of the heat capacity of the solution to the heat capacity of pur e
water at 0 C, and by using an aver age heat capacity for the r ange of solute
concentr ations to be simulated. The heat capacity is assumed independent of
temper atur e and pr essur e.
22
Thus,
H( p,T,w) = H( p,T,0) ( c f ( w) /c fQ ) ( 2. 2. 3. 1b)
wher e
c_( w) is an aver age heat capacity ( J /kg- C) .
Dur ing the simulations, the enthalpy is calculated as a var iation fr om a
r efer ence state descr ibed by a pr essur e, p , and a temper atur e, T ,
selected by the user . The r efer ence state is pur e water so the r efer ence
mass fr action, w , is always zer o. Thus, the enthalpy equation becomes:
H( p,T,w) = H( p oH , T oH ,0) ( c^/c f<) ) + /P [l-tp T ] &+ ;T dT . ( 2 . 2 . 3. 1c)
oH oH
wher e
p is a r efer ence pr essur e for enthalpy ( Pa) ;
on
p is the cor r esponding absolute' pr essur e ( Pa) ; and
on
T is a r efer ence temper atur e for enthalpy ( C) .
on
The tp T ter m may be neglected for temper atur es less than 100 C ( 373 K)
and density may be r egar ded as constant for pr essur e changes less than 10 8 Pa.
The chosen r efer ence pr essur e and temper atur e needs to be within the r ange to
be calculated dur ing the simulation. The heat capacity of the fluid needs to
be an aver age value over the solute-concentr ation r ange to be simulated. Mor e
sophisticated tr eatments of the enthalpy of fluid mixtur es ar e available in
the liter atur e; for example, Hougen and other s ( 1959, p. 879) .
2. 2. 4. Por ous-Medium Enthalpy
Enthalpy of the por ous medium is taken to be a function of only temper -
atur e in the following for m:
23
H s "V1 ^ + c s tT - T oH } ; ( 2. 2. 4. 1)
wher e
H is the specific enthalpy of the solid phase ( por ous matr ix) ( J /kg) ;
S
and
c is the heat capacity of the solid phase ( por ous matr ix) ( J /kg- C) .
S
Often, the enthalpy of the por ous matr ix is taken to be zer o at a
r efer ence state of 0 C.
2. 2. 5. Por ous-Medium Compr essibility
Many types of compr essibility for por ous media have been defined ( Bear ,
1972, p. 52, 203-213; Thomas, 1982, p. 34, 40) . The por ous-medium bulk
compr essibility, OL ( Pa" 1 ) , is defined on a volumetr ic basis ( Bear , 1972,
p. 56; Eagleson, 1970, p. 268) , assuming confined-aquifer conditions, and
one-dimensional, ver tical consolidation of the por ous matr ix, as:
1 9V,
wher e
V, is the bulk or total volume of a fixed mass of por ous medium,
that is, fluid plus por ous matr ix ( m 3 ) .
Petr oleum-r eser voir engineer s use the ter m r ock compr essibility, a
( Pa -1 ) , defined as ( Thomas, 1982, p. 34) :
a = 1|^ ( 2. 2. 5. 2)
24
Rock compr essibility dir ectly expr esses the var iation of por osity with
pr essur e. It is r elated to bulk compr essibility by:
a = %^ OL : ( 2. 2. 5. 3a)
for the case of a nondefor ming contr ol volume, wher e mor e por ous medium enter s
the contr ol volume, as compr ession takes place. It is r elated by:
,
a = -f ( 2. 2. 5. 3b)
i O
for the case of a defor ming contr ol volume, or wher e imper meable medium enter s
a nondefor ming contr ol volume, as compr ession takes place.
By combining equations 2. 2. 5. 2 and 2. 2. 5. 3b we obtain:
which r elates bulk compr essibility to changes in por osity with changes in
pr essur e.
Thus we have allowed the contr ol volume to defor m as the por ous matr ix
and the fluid specific volumes expand or contr act with changes in pr essur e.
However , we neglect the velocity of defor mation, so that the inter stitial-por e
velocity is calculated with r espect to the fixed-coor dinate system.
The specific stor age is r elated to the compr essibilities of the fluid and
por ous medium by ( Eagleson, 1970, P. 270) :
S = pg( a, + ep ) ( 2. 2. 5. 5)
o b p
wher e
S is the specific stor age ( m ) .
25
However , it is mor e convenient for our pur poses to employ the com-
pr essibility par ameter s, because of the var iable density.
2. 2. 6. Disper sion Coefficients
2. 2. 6. 1. Solute Disper sion
Hydr odynamic disper sion is the name for the gr oup of mixing mechanisms
that occur on the micr o or por e scale that cause the ir r ever sible spr eading of
a solute tr acer that is obser ved at the macr o or field scale for the system.
As descr ibed by Bear ( 1972, p. 580-581) , flow within the por ous-medium
str uctur e has var iations in local flow velocity, because of the velocity
pr ofile acr oss the por e and mixing at por e junctions. The macr oscopic effect
is mechanical disper sion of a tr acer . Molecular diffusion also is pr esent
wher e solute-tr acer concentr ation gr adients exist. However , diffusion in
liquids is a r elatively slow pr ocess, pr oducing significant tr anspor t r ates
only at ver y slow gr ound-water flow velocities. In a laminar flow r egime
within the por es, diffusion of solute fr om one flow path to another
contr ibutes to the disper sion, so the separ ation of disper sion into a
mechanical and diffusive mechanisms is somewhat ar tificial. For an extensive
discussion of disper sion theor y and a r eview of pr evious wor k, see Bear ( 1972,
ch. 10) .
J L
The for m of the hydr odynamic-disper sion-coefficient tensor D_. . ( m 2 /s)
for the heat- and solute-tr anspor t simulation model is assumed to be, in
component for m:
D * = D_. . + D 6. . ; ( 2. 2. 6. 1. 1)
Sij Sij m ij
wher e
D_. . is the mechanical-disper sion-tensor component ( m 2 /s) ;
^
D is the effective molecular -diffusion coefficient ( m 2 /s) ; and
m
6. . is the Kr onecker delta function.
26
The effective molecular -diffusion coefficient is the liquid-phase
molecular diffusivity multiplied by an attenuation factor that accounts for
the effect of the tor tuosity of the por ous medium. The for m of the
mechanical-disper sion coefficient is taken fr om the wor k of Scheidegger ( 1961)
and Bear ( 1961) as pr esented by Konikow and Gr ove ( 1977) and Bear ( 1972,
ch. 10) . For an isotr opic por ous medium, two par ameter s descr ibe the
mechanical-disper sion tensor , the longitudinal disper sivity, OL. ( m) , and the
Li
tr ansver se disper sivity, a_ ( m) . Then the nine components of the mechanical-
disper sion tensor ar e given by:
DSij = ( "L - V V + "T v6 ij ' ' ( 2. 2. 6. 1. 2)
wher e
v. is the component of inter stitial velocity in the ith dir ection
( m/s) ;
2 2 2
and v = ( v + v + v ) ; ( 2. 2. 6. 1. 3)
123
wher e
v is the magnitude of the velocity vector ( m/s) .
In gener al, the subscr ipt 1 is associated with the x dir ection; the
subscr ipt 2 is associated with the y dir ection; and the subscr ipt 3 is
associated with the z dir ection. Field data have shown that longitudinal
disper sivity usually is 3 to 10 times lar ger than tr ansver se disper sivity
( Fr eeze and Cher r y, 1979, p. 396; Ander son, 1979) , and that their magnitudes
ar e dependent on the scale of obser vation distance over which the tr acer is
tr anspor ted in the system.
27
Note that while flow in the por ous medium may be gover ned by an
anisotr opic-per meability tensor , disper sion for heat and solute tr anspor t is
assumed to be descr ibed by a disper sion tensor that applies to an isotr opic-
por ous medium. This assumption is made because it is not feasible to obtain
all the disper sivity par ameter s for an anisotr opic medium. If disper sive
tr anspor t is a second-or der effect, r elative to advective tr anspor t, this
inconsistency should not intr oduce ser ious er r or s. In most cases, the er r or s
should be less than those intr oduced by uncer tainties in the disper sion
par ameter s themselves.
When the longitudinal and tr ansver se disper sivities ar e not equal,
disper sive tr anspor t will cause a solute distr ibution to enlongate in the
dir ection of flow, because the longitudinal disper sivity always is gr eater
than or equal to the tr ansver se disper sivity. Thus, anisotr opic spr eading of
solute and heat can occur in an isotr opic-por ous medium, even under conditions
of unifor m, unidir ectional flow.
2. 2. 6. 2. Ther mal Disper sion
A descr iption of ther mal disper sion is based on a dir ect analogy with
solute disper sion. Ener gy r eplaces solute mass as the quantity being tr an-
spor ted by mechanical disper sion, and ther mal conduction r eplaces molecular
diffusion. Thus, the ther mo-mechanical disper sion tensor is der ived fr om the
mechanical disper sion tensor by:
DHij = P' ' ( 2. 2. 6. 2. 1)
wher e
D. . . . is the ther mo-mechanical-disper sion tensor component ( W/m- C) .
Combining the ther mo-mechanical disper sion tensor with the net ther mal
conductivity of the fluid and solid phases gives the ther mo-hydr odynamic-
k
disper sion coefficient tensor , D. . . . ( W/m- C) , in component for m:
28
D * = D u . . + [eK. + ( l-e) K ]6. . ( 2. 2. 6. 2. 2)
Hij Hij f v ' s j ij
2. 3. EXPANDED SYSTEM EQUATIONS
When the density function, equation 2. 2. Lib, and the por ous-medium
compr essibility r elation, equations 2. 2. 5. 3a and 2. 2. 5. 3b ar e incor por ated
into the system gover ning equations, the following expanded system equations
ar e obtained:
For gr ound-water flow:
pflb It = V * P ( Vp + Pg) + qp* ; ( 2-3. la)
For heat tr anspor t:
ft - p s c s T b It + ( 1 - ) Ps c s It
V-( eK_ + ( l-e) K ) ! VT
t s
lX, VT - V-epc-vT
H I
qp* c f T* ; ( 2. 3. 1b)
29
For solute tr anspor t:
w + e+ K w
w
8 t ) dw
+ p ab w ^ + p( e+ pb Kd ) ^ = V-ep[gg + Dm! l Vw - V-epvw
,K ) pw + qp* w* ( 2. 3. 1c)
The change in the pr oduct of bulk density and equilibr ium-distr ibution
coefficient, Pr K,, with pr essur e is zer o, because these equations wer e der ived
for a fixed mass of por ous medium occupying a volume that under -goes slight
defor mation with var iations in pr essur e. These thr ee expanded equations show
the implicit coupling that occur s with var iable density and por osity.
2. 4. SOURCE OR SINK TERMS THE WELL MODEL
Most of the gr ound-water flow and heat and solute sour ces or sinks affect
the simulations thr ough the boundar y conditions. However , a line sour ce or
sink ter m is used to r epr esent injection or withdr awal by a well. Although a
well is tr eated as a line sour ce or sink for the flow and tr anspor t equations,
a well is a finite-r adius cylinder for the well-bor e model.
The well model for the HST3D simulator is mor e sophisticated than those
well models used in most gr ound-water flow simulator s. A well can be used for
fluid injection or fluid withdr awal, with associated heat and solute injection
or pr oduction. It also can be used simply for obser vation of aquifer
conditions. In the pr esent code, the well bor e can communicate with any
subset of cells along the z-coor dinate dir ection at a given x-y location.
That is, the well may be scr eened or it may be an open hole over sever al
inter vals of its depth. Sever al options ar e available for specifying pr essur e
30
or flow-r ate conditions under which the well will oper ate. A special
technique is used to r elate the local pr essur e field ar ound a well to the
pr essur es in the cells with which it communicates. Finally, a mathematical
model of the well r iser is included to calculate pr essur e and heat gains and
losses as fluid moves fr om the land sur face to the upper most scr eened
inter val, or vice ver sa.
The well can be divided into two par ts as shown in figur e 2. 1. The lower
par t, fr om the bottom of the bor ehole to the top of the upper most scr eened
inter val, will be r efer r ed to as the well bor e; the upper par t, fr om the top
of the scr eened inter val to the land sur face, will be r efer r ed to as the well
r iser . The well-r iser inter val may or may not have a r iser pipe within it,
and the well-bor e inter val may be an open hole or have cased and scr eened
sections. A scr eened section also may be just per for ated casing. The ter m
well-datum level r efer s to the location at the junction between the well r iser
and the well bor e, equivalently r efer r ed to as the bottom hole.
Focusing attention on the well bor e, we shall descr ibe the linking of the
well model to the simulation r egion as a sour ce or sink, and then descr ibe the
pr essur e and flow-r ate conditions that can be specified as bottom-hole
conditions. The incor por ation of the well-r iser calculations will then be
discussed.
Cell or nodal pr essur es r epr esent a spatially aver aged condition, when
the simulation r egion is discr etized into finite-differ ence cells. A well
located in a cell will have a pr essur e at the scr een at the nodal elevation
that is not necessar ily the same as the cell pr essur e. Var ious analytical
appr oaches have been used to avoid the computational bur den of a finer
finite-differ ence gr id ar ound each well in the r egion. They ar e summar ized by
Aziz and Settar i ( 1979, sec. 7. 7) and ar e based on steady-state r adial flow in
a cylindr ical-coor dinate system with homogeneous aquifer pr oper ties. Another
r eview may be found in Williamson and Chappelear ( 1981) .
31
EXPLANATION
rr WELL-RISER RADIUS
rw WELL-SCREEN RADIUS
L WELL-RISER LENGTH
Figur e 2. 1. --Sketch of well-model geometr y showing the well-bor e
and well-r iser sections and the well-datum level.
2. 4. 1. The Well-Bor e Model
For thr ee-dimensional car tesian coor dinates, the pr esent ver sion of the
HST3D code uses a modification of the well-bor e equation der ived by Van Poolen
and other s ( 1968) . Consider steady-state r adial flow fr om a well into a
homogeneous aquifer with flux acr oss an exter ior cylindr ical boundar y, r .
This boundar y can be r egar ded as a r adius of influence of the well. For a
car tesian-coor dinate system, the exter ior r adius, r , is taken to be the
32
r adius of a cir cle that encloses the equivalent ar ea to the x-y hor izontal
ar ea of the cell in which the well is located. The aver age pr essur e within
the annulus between the well-bor e r adius and the r adius of influence can be
calculated and the flow r ate fr om the well per unit length of well bor e can be
expr essed as a function of the pr essur e change fr om the well-bor e pr essur e to
this aver age pr essur e. At any given elevation, z, we have:
27t k ( r 2 - r 2 ) ( p - p )
q = * ? w W av ; ( 2. 4. 1. 1)
( J [r 2 In ( r e /r w ) - 0. 5 ( r 2 - r 2 ) ]
wher e
p is the pr essur e at the well bor e ( Pa) ;
W
k is the aver age per meability between r and r ( m 2 ) ;
is the aver age pr essur e between r and r ( Pa) ;
av e r w e '
r is the well-bor e r adius ( m) ;
YW
r is the r adius of influence of the well ( m) ; and
q is the volumetr ic flow r ate per unit length of well bor e
( positive is flow into the aquifer ) ( m 3 /m-s) .
The time- independent factor s that affect flow fr om a well bor e can be
combined into a single ter m. Depar ting slightly fr om petr oleum-r eser voir -
engineer ing usage, we define a modified well index as follows:
2n k ( r 2 - r 2 )
w e w ( 2. 4. 1. 2)
r 2 In ( r /r ) - 0. 5 ( r 2 - r 2 )
e e w e w
wher e
W_ is the well index per unit length of well bor e ( m 2 )
33
The aver age per meability k is taken to be
k = ( k k ) ; ( 2. 4. 1. 3)
w x y '
for car tesian-coor dinate systems, wher e
k is the per meability in the x-dir ection ( m 2 ) ; and
A
k is the per meability in the y-dir ection ( m 2 ) .
Ther e is pr esently no pr ovision for accommodating ar eally heter ogeneous
per meability distr ibutions in the vicinity of the well bor e.
Equations 2. 4. 1. 1 to 2. 4. 1. 3 will be modified for use with the finite-
differ ence discr etization in the numer ical-implementation section 3. 3.
For thr ee-dimensional and cylindr ical r egions, the total specified flow
r ate fr om the well needs to be allocated over the length of well bor e that
communicates with the aquifer . This allocation can be done in two ways; by
fluid mobility, or by the pr oduct of fluid mobility and the pr essur e
differ ence between the aquifer and the well bor e. Although ther e may be zones
of cased well bor e thr ough which ther e is no communication with the aquifer ,
we shall assume for the pr esent discussion that the well bor e is scr eened
thr oughout its depth. The total well flow r ate fr om the well to the aquifer
is given by:
u
Q = J qd ; ( 2. 4. 1. 4a)
^" \ * 7 ^T i 7
= J -TTT ( P - P ) d ; ( 2. 4. 1. 4b)
w av
34
wher e
Q is the volumetr ic well flow r ate ( positive is fr om the well
to the aquifer ) ( m 3 /s) ;
H is the distance along the well bor e ( m) ;
4L is the lower end of the scr eened inter val ( m) ; and
Li
S L , is the upper end of the scr eened inter val ( m) .
Fluid mobility at the well can be defined as:
wher e
M is the well mobility per unit length of well bor e ( m 3 /s-m-Pa) .
Allocation of the specified flow r ate by fluid mobility is obtained by
assuming that the pr essur e differ ence in equation 2. 4. 1. 4b is independent of
depth. Then
q U) = M U) / j" M U) d ; ( 2. 4. 1. 6)
* * w / n
T,
r epr esents the allocation of the total flow r ate over the well-bor e length as
a function of fluid mobility.
For wells dr illed at an angle, 6 , to the ver tical or z-axis,
Vr
dz = cos 8 d ; ( 2. 4. 1. 7)
w
35
wher e
0 is the angle between the ver tical and the well bor e ( degr ees) .
If the scr eened inter val is not continuous fr om T to TT , the mobility is set
Li U
to zer o over the appr opr iate subinter vals.
The alter native method of flow-r ate allocation over the well-bor e length
is der ived by not r egar ding the pr essur e differ ence in equation 2. 4. 1. 4b as
constant with depth. A hydr ostatic-pr essur e distr ibution in the well bor e is
assumed using an aver age fluid density. Thus, fr ictional hydr aulic-head
losses in the well bor e ar e neglected. This yields, fr om equation 2. 4. 1. 4b.
Pwd
wher e
p , is the bottom-hole or well-datum pr essur e ( Pa) ;
z , is the elevation of the well datum ( m) : and
wd
p is the aver age fluid density in the well bor e ( kg/m 3 )
Then the well flow r ate is allocated as follows:
[p wd + PW * ( z wd - Z ) -
This method is r efer r ed to as allocation by mobility and pr essur e
;r ence. The aver age pr essur e, p , will be r elatd
pr essur es in section 3. 3. 1 on numer ical implementation.
differ ence. The aver age pr essur e, p , will be r elated to the gr id-cell
36
The flow r ate can be specified with a bottom-hole pr essur e-constr aint
condition, that may affect the sour ce or sink flow r ate applied. Allocation
is by mobility and pr essur e differ ence, and equation 2. 4. 1. 8 is used to
calculate a pr edicted bottom-hole pr essur e based on the specified flow-r ate.
For an injection well, if the pr edicted pr essur e is gr eater than the bottom-
hole constr aint pr essur e, then the well is pr essur e-limited, and the flow r ate
will be less than that specified. The flow r ate will be r educed to meet the
pr essur e constr aint. If the pr edicted bottom-hole pr essur e is less than that
specified, then the desir ed flow r ate is used. For a pr oduction well, if the
pr edicted bottom-hole pr essur e is less than the constr aint pr essur e, the well
is pr essur e limited, and the flow r ate will be less than desir ed. Other wise,
the pr essur e constr aint is not limiting. In other wor ds, a well bor e can
function as either a Dir chlet or a Neumann boundar y condition, or it can
switch back and for th.
When bottom-hole ( well-datum) pr essur e is specified, equation 2. 4. 1. 9
gives the flow-r ate allocation and equation 2. 4. 1. 4b gives the total flow
r ate. No constr aints ar e applied to the calculated flow r ate.
After the flow r ate has been established and allocated, heat-injection
and solute-injection r ates ar e deter mined fr om the bottom-hole pr essur e,
specified-temper atur e, and specified solute-mass-fr action values. Heat-
withdr awal and solute-withdr awal r ates ar e deter mined by the ambient pr essur e,
temper atur e, and solute-mass fr action in the aquifer for each cell that
communicates with a well bor e.
In the case of cylindr ical coor dinates with a single well at the r adial
or igin, the inner r adius of the simulation r egion becomes the well-bor e
sur face. Thus, a specified flow r ate allocated by mobility becomes a
specified-flux boundar y condition. Allocation by mobility and pr essur e
differ ence using equation 2. 4. 1. 9 is not applicable her e, because the
well-bor e pr essur e and the pr essur e at the inner r adius of the r egion ar e
identical. Instead, the pr essur e pr ofile along the well bor e is not assumed
to be hydr ostatic, but, r ather it satisfies a steady-state momentum equation,
that includes fr ictional pr essur e losses, but neglects changes in momentum by
flow into or out fr om the well bor e. Then, we have, for a differ ential-
momentum balance along the well bor e:
37
w
dz~ + pw g
p v'
r w
( 2. 4. 1. 10)
w
wher e
f is the hydr aulic-head-loss fr iction factor ( -) ; and
v is the aver age velocity acr oss the well bor e at a given z-level
( m/s) .
The cor r esponding mass balance is obtained assuming no change in well-
bor e stor age, thus:
dpv 2p q.
r w Kw^l
dz r
w
( 2. 4. 1. 11)
wher e
p
is the volumetr ic flux fr om the well bor e ( m 3 /m 2 -s)
Equations 2. 4. 1. 10 and 2. 4. 1. 11 can be combined to give:
d
dz
" 2r 2
w
v f
w w
/dpw
1 dz
+ pw8 )
/.
( 2. 4. 1. 12)
Equation 2. 4. 1. 12 is combined with the flow equation 2. 1. 1. la by assuming
that the aquifer pr essur e and well-bor e pr essur e ar e equal at the well-bor e
r adius. The flow equation at the inner r adius of the r egion becomes:
38
fffi = v - p M ( VP + Pg ) + fj
2r 2
w /dp \ //> / i 1o^
71~ ( it + p -8 ^ ; ( z- 4 - 1 -")
W W
for the par ts of the inner r adius that ar e scr eened. A fluid-flux boundar y
condition of zer o applies over the cased-off inter vals.
Thus, the flow equation is still in its or iginal for m, but the co-
efficients of pr essur e gr adient in the z-dir ection, and of the gr avity ter m,
ar e augmented. The flow r ate to or fr om the well is implicitly incor por ated.
When the equation is conver ted to discr ete for m, the flow r ate to or fr om the
well will ar ise natur ally at the upper boundar y of the scr eened inter val. The
fr iction-head-loss factor is calculated as descr ibed in the well-r iser model,
section 2. 4. 2. The magnitude of the fr iction head-loss factor often may be
ver y small but it needs to be non-zer o, for flow to occur in the well bor e.
The total flow r ate to or fr om the well always is satisfied by this
calculation method, and the pr essur e at the top of the scr eened inter val in
the aquifer is identical to the well-datum-level pr essur e. Recall that these
pr essur es ar e not necessar ily equal in the line-sour ce appr oach used with the
car tesian coor dinate system. An examination of the r elative magnitudes of the
ter ms for advective momentum and fr ictional head-loss in the full momentum-
balance equation shows that, for a pr oducing well with unifor m inflow per unit
length, the advective-momentur n ter m dominates near the bottom of the scr een.
The fr ictional head-loss ter m dominates at distances above the bottom of the
scr een that ar e gr eater than about 1,000 times the well r adius. Thus, a
significant r egion exists in which both the momentum and fr ictional ter ms ar e
of similar magnitude. However , a mor e r igor ous development, r etaining the
momentum ter m, is beyond the scope of this wor k. The pr esent development
follows that of Aziz and Settar i ( 1979, p. 337-341) .
39
2. 4. 2. The Well-Riser Model
When flow r ate or pr essur e is specified at the land sur face for a given
well, the well-r iser calculation needs to be per for med in conjunction with the
well bor e flow-r ate allocation descr ibed above. This calculation consists of
a simultaneous solution of the macr oscopic equations of total ener gy, momentum
and mass ( Bir d and other s, 1960, p. 209-212) for the change in pr essur e and
temper atur e over the well-r iser length.
The total-ener gy or enthalpy equation is wr itten for steady flow either
up or down the well r iser as a r ate of change with distance along the r iser ,
dH dv
r + V r COS0 + V
wher e
H is the specific enthalpy of fluid in the r iser ( J /kg) ;
v is the aver age velocity acr oss the r iser at a given ^-location
( m/s) ;
6 is the angle between the well r iser and ver tical ( degr ees) ;
u is the heat tr ansfer ed per unit mass per unit length to the
jHr
fluid in the r iser ( J /kg-m) ; and
H is the distance along the well-r iser casing ( m) .
Ener gy loss by viscous dissipation has been neglected. All quantities ar e
aver ages acr oss the r iser -pipe cr oss section at a given level.
The equation for momentum along the well-r iser axis also is wr itten for
steady flow as a differ ential balance along the well r iser :
dv dp p v 2
2 P v T^ + P 8 cose + J F1 + ^-~ f = 0 ; ( 2. 4. 2. 2)
' r r d S , r r r d S , 2r r '
r
40
wher e
p is the fluid density in the r iser ( kg/m 3 ) ;
p is the pr essur e in the r iser ( Pa) ;
r is the inter nal r adius of the well r iser ( m) ; and
f is the hydr aulic-head-loss fr iction factor ( -) .
Finally, the macr oscopic-mass balance, wr itten in differ ential for m as a
r ate of change along the r iser , is:
p v = Q. . , /Tlr 2 ; ( 2. 4. 2. 3a)
r r r Fr / r '
wher e
Q_ is the total mass-flow r ate in the r iser ( kg/s) .
r r
Differ entiation with r espect to length yields:
dv dp
P r dT + \dF = ' ( 2. 4. 2. 3b)
To solve equations 2. 4. 2. 1, 2. 4. 2. 2, 2. 4. 2. 3a, and 2. 4. 2. 3b, the enthalpy
tables ( Keenan and other s, 1969, p. 2-7 and 104-107) ar e used for H ( p,T) ,
equation 2. 7a is used for the density equation of state, and the Fanning
fr iction factor , using the Moody cor r elation ( Per r y and other s, 1963,
p. 5-20) , is used to calculate f as a function of velocity. The enthalpy for
pur e water is adjusted for other fluid mixtur es accor ding to equation
2. 2. 3. 1b. For tur bulent flow, the fr iction factor is a function of pipe
r oughness. The user needs to supply a value for pipe r oughness, and some
typical values for pipe r oughness fr om Shames ( 1962, p. 300) ar e given in
table 2. 1. Changes in viscosity with temper atur e along the r iser ar e
neglected.
41
Table 2. 1. --Pipe-r oughness values
Pipe Pipe r oughness
type ( millimeter s)
Dr awn tubing 1. 3 x 10~ 4
Steel or wr ought ir on 3. 8 x 10~ 3
Galvanized ir on 1. 3 x 10~ 2
Cast ir on 2. 2 x 10~ 2
The heat tr ansfer r ed to the fluid in the r iser must pass fr om the
sur r ounding medium to the r iser pipe, then fr om the r iser pipe to the fluid.
The heat tr ansfer r ed per unit mass of fluid per unit length of r iser is then:
27tr
QHr U) = ;p- ^ U ( T ( ) - T ( ) ) ; ( 2. 4. 2. 4)
Hr 1 a r
wher e
T is the fluid temper atur e in the well r iser ( C) ;
T is the ambient temper atur e in the medium adjacent to the
a
r iser ( C) ;
U is the over all heat-tr ansfer coefficient for the fluid, r iser
pipe and sur r ounding medium ( W/m 2 - C) .
The over all heat-tr ansfer coefficient is given by:
Ar
( 2. 4. 2. 5)
r IL, r h r K K F. T ( t)
r T r r r r r e CJ
42
wher e
Ar is the wall thickness of the r iser pipe ( m) ;
Fpj( t) is the dimension! ess par t of the Car slaw and J aeger ( 1959,
p. 336) solution for heat flux to an infinite medium fr om
a constant-temper atur e cylindr ical sour ce ( -) ;
h is the local heat-tr ansfer coefficient fr om the fluid to the
r
r iser pipe ( W/m 2 - C) ;
K is the ther mal conductivity of the medium sur r ounding the r iser
pipe ( W/m- C) ; and
K is the ther mal conductivity of the r iser pipe ( W/m- C) .
Equation 2. 4. 2. 5 is a simplification of the r elation for the over all heat
tr ansfer coefficient for conduction thr ough cylindr ical walls ( Bir d and
other s, I960, p. 288) combined with the Car slaw-J aeger solution for heat flux
to an infinite medium fr om a cylindr ical sour ce ( Car slaw and J aeger , 1959,
p. 336) . It is valid for wall thicknesses that ar e small r elative to the
r iser -pipe r adius.
The dimensionless heat-flux function, Fr ,( t) , can be appr oximated by the
LJ
following two ser ies:
( 1) For shor t time, t, ( Car slaw and J aegar , 1959, p. 336) :
F CJ ~ F CJ ; for T<1 ; ( 2. 4. 2. 6a)
wher e
F CJ = ( 7lt) "* * * " * ( n } * * I * ' ( 2. 4. 2. 6b)
43
and wher e
T is the dimensionless time defined by:
D t
T = f f"1 . , ^- ; ( 2. 4. 2. 6c)
( r + Ar ) ^ ' '
r r
and wher e
DH is the ther mal diffusivity of the medium sur r ounding the well
r iser ( m 2 /s) .
( 2) For long times, the asymptotic expansion was der ived by Ritchie and
Sakakur a ( 1956) :
FCJ ~ F CJ ; f r T >3 ' 6 ; ( 2. 4. 2. 7a)
wher e
F = 2( An x) " 1 [l-. 5772Un x) " 1 - 1. 3118( n x) " 2
+ . 2520 ( An x) " 3 + 3. 9969 ( An
+ 5. 0637 ( An
-1. 1544( An X ) " 2 ]
-2 t' ^An X) " 3 ; ( 2. 4. 2. 7b)
X = ~ ; ( 2. 4. 2. 7c)
e
44
and wher e
V is Euler ' s constant: = 0. 5772.
6 -1 -"}
In equation 2. 4. 2. 7b, ter ms of higher or der than ( n x) and I ( n x)
have been dr opped. Car slaw and J aeger ( 1959, p. 336) pr esent a lower -or der
ver sion of equation 2. 4. 2. 7b that is accur ate for dimensionless time much
gr eater than 3. 6. The estimated er r or is on the or der of 10 per cent for
dimensionless time, I, gr eater than 3. 6. For a typical r ock medium, this
tr uncation means that the time must be gr eater than about 3. 6 x io 4 s, or
about 0. 4 d. The shor t-time appr oximation, equation 2. 4. 2. 6b, is good for
time less than about 0. 1 d. For inter mediate time, the heat-tr ansfer function
S L
is estimated by linear inter polation between F-, evaluated at 1=1 and F-,
evaluated at 1=3. 6.
Note that the heat-flux function in equation 2. 4. 2. 5 is a function of
time; wher eas, the mechanical and ther mal-ener gy balances ar e at steady-state.
This is a consistent appr oximation, pr ovided it is assumed that the heat
tr ansfer fr om the fluid to the r iser pipe and thr ough to its outer boundar y is
r apid, r elative to r ates of change in temper atur e at the fluid-inlet end of
the r iser pipe; and, that changes in the fluid-temper atur e pr ofile within the
r iser pipe r e-equilibr iate quickly, r elative to induced temper atur e changes in
the adjacent medium. This appr oach par allels that of Ramey ( 1962) , with the
differ ence being that the heat-flux solution fr om a cylinder at constant
temper atur e is used, instead of the temper atur e solution for the constant
heat-flux case. The for mer solution is consider ed to mor e accur ately descr ibe
the physical situation.
Values for the local heat-tr ansfer coefficient, h in equation 2. 4. 2. 5,
can be deter mined fr om cor r elations, such as those of McAdams ( 1954, p.
241-243) or Sieder and Tate ( given in Bir d and other s, 1960, p. 399) , between
the Nusselt number , the Pr andtl number , and the Reynolds number for for ced
convection in tubes.
45
The cor r elation fr om McAdams ( 1954, p. 219) that is valid for tur bulent flow
in the well-r iser pipe is:
2r h
r r - 0 023
f , \j . \j . ^ t
K f
" p rvr"
_" r _
0.8
Vr"
. K f -
0. 33
( 2. 4. 2. 8)
wher e
|J is the viscosity of the fluid in the r iser pipe ( kg/m-s) .
The well-r iser calculation is developed by combining equations
2. 4. 2. 1-2. 4. 2. 3b with equation 2. 2. 1. 1b and the der ivative of equation
2. 2. 3. la for the enthalpy function. The r esulting equations ar e:
v 2 P - - v 2 P,,,
r Kp p r KT
r r
3H 1 3H|
3p T p 3T|p
dp r
dT
J 1 * -
V 2 f
Q . r r
g cos 6 f + 2r
27tr UT v 2 f
r T /fp T , r r
CT a T r J + 2r
Fr r
( 2. 4. 2. 9)
Using the ther modynamic r elationships
-1
H
_ _ T
T p 3T
( 2. 4. 2. 10a)
and
3HI
3T|p C f
( 2. 4. 2. 10b)
46
we can r educe equation 2. 4. 2. 9 to two simultaneous or dinar y differ ential
equations:
dT
( Of
-PT T /p
HT r r r
2 -
1/p
r
27lr
g cos 6 + v 2 f /2r
r r r r
Ar
Fr r r r r
r2 _
"r e CJ
2 - 1/p ) c, - T P 2 v 2 /p
r r r f r ^T r ^
-1
( 2. 4. 2. 11)
These equations ar e coupled thr ough the density, velocity, and
temper atur e ter ms. The boundar y conditions ar e known at one end of the r iser .
For injection:
at z = z
LS
=p. . ;T=T. . ;
* ' inj '
( 2. 4. 2. 12a)
For withdr awal:
at z=z ,
wd
;T=T,;
* wd '
( 2. 4. 2. 12b)
wher e
z , is the elevation of the well datum ( m) ; and
wd
z, 0 is the elevation of the land sur face ( m) .
Li O
Equations 2. 4. 2. 6a-c and 2. 4. 2. 7a-c ar e used to evaluate the heat-tr ansfer
function F_,.
47
The mass, enthalpy, and mechanical-ener gy-balance equations ar e solved
either up or down along the well r iser , depending on the dir ection of fluid
flow, to obtain the pr essur e and temper atur e at the r iser bottom for injection
conditions, or at the r iser top for pr oduction conditions. Coupling this
well-r iser calculation to the well-bor e model enables specified pr essur e,
temper atur e, and solute concentr ation, or specified flow-r ate conditions at
the land sur face, to be employed.
When the flow r ate at the land sur face is specified as an injection, the
sur face temper atur e and solute concentr ation also need to be specified. The
well-r iser calculation will give the necessar y sur face pr essur e to achieve the
specified flow r ate. If a pr oduction or withdr awal flow r ate is specified,
the sur face pr essur e, temper atur e, and solute concentr ation ar e deter mined by
the well-bor e and well-r iser calculations.
When the sur face pr essur e is specified, the well-bor e and well-r iser
calculations deter mine the flow r ate, sur face temper atur e, and solute
concentr ation for a pr oduction well. Sur face temper atur e and solute
concentr ation also need to be specified in the case of an injection well. The
ambient-temper atur e pr ofile with depth along the well r iser is specified by
the user .
A flow r ate and pr essur e constr aint at the sur face can be specified and
the slower of the specified flow r ate or the flow r ate that r esults fr om the
specified-pr essur e constr aint will be applied to the aquifer and appor tioned
as descr ibed pr eviously.
A well also can be used as an obser vation well. In this case, none of
the well-bor e or well-r iser calculations ar e necessar y. The pur pose of an
obser vation well is to r ecor d dependent var iable data ( pr essur e, temper atur e,
solute-mass fr action) for plotting ver sus time at the conclusion of the
simulation. The r ecor ded data ar e the aquifer values at the well-datum level,
which is at the top of the upper most scr eened inter val.
48
In summar y, a well can be a pr oduction well, an injection well, or an
obser vation well. The flow r ate can be specified with or without a pr essur e
constr aint, or the pr essur e can be specified either at the land sur face or at
the well-datum level. For thr ee-dimensional car tesian coor dinates, the
allocation of the flow to each layer can be deter mined by the r elative
mobility of the layer , or by the pr oduct of the mobility times the pr essur e
differ ence. For cylindr ical coor dinates, the allocation is deter mined by the
pr oduct of the mobility times pr essur e differ ence, with allowance for
gr avitational effects, because the well-bor e equations ar e solved
simultaneously with the gr ound-water flow equations for the r egion adjacent to
the scr eened inter vals. Application of the well-flow ter ms for each layer to
the gr ound-water flow equation can be explicit or semi-implicit in time for
thr ee-dimensional car tesian coor dinates; it is fully implicit for cylindr ical
coor dinates.
2. 5. BOUNDARY CONDITIONS
2. 5. 1. Specified Pr essur e, Temper atur e, and Solute-Mass Fr action
The fir st type of boundar y condition, known as a Dir chlet boundar y
condition, is a specified pr essur e condition for the gr ound-water flow
equation, a specified temper atur e condition for the ener gy-tr anspor t equation,
and a specified-mass fr action for the solute-tr anspor t equation. These
conditions can be specified independently as functions of location and they
also can var y independently with time. Mathematically, we have:
49
p = P B ( x,t) , for x on S* ; ( 2. 5. 1. la)
1 = 1. , ( x,t) , for x on S* ; and ( 2. 5. 1. 1b)

w = w^ ( x,t) , for x on S 1 ; ( 2. 5. 1. 1c)
is w
wher e
p_ is the pr essur e at the specified boundar y ( Pa) ;
T R is the temper atur e at the specified boundar y ( C) ;
WR is the mass fr action at the specified boundar y ( -) ;
S 1 is the par t of the boundar y with specified pr essur e;
S,* , is the par t of the boundar y with specified temper atur e; and
S 1 is the par t of the boundar y with specified mass fr action.
W
Car e needs to be used in specifying the temper atur e and mass fr action at
fluid-outflow boundar ies, because, on boundar y sur faces acr oss which fluid
flow occur s, the advective tr anspor t of heat and solute is assumed to dominate
over any diffusive or disper sive tr anspor t. Thus, it is physically
unr ealistic to specify a temper atur e or solute concentr ation at an outflow
boundar y because the ambient fluid will deter mine the temper atur e, and solute
concentr ation ther e.
2. 5. 2. Specificd-Flux Boundar y Conditions
The default boundar y condition for the numer ical model is no fluid, heat,
or solute flux acr oss the boundar y sur faces. Nor mal fluxes of fluid, heat,
and solute, known as Neumann boundar y conditions, can be specified over par ts
of the boundar y as functions of time and location. However , they cannot be
50
specified independently, because, on boundar y sur faces wher e a specified fluid
flux exists, the advective tr anspor t of heat and solute is assumed to dominate
over any specified diffusive or disper sive flux of these quantities. This
assumption means that, on fluid-inflow boundar ies, the temper atur e and mass
fr action of the inflowing fluid needs to be specified. These specifications
deter mine the heat and solute fluxes. At fluid-outflow boundar ies, the
temper atur e and mass fr action ar e deter mined by the ambient fluid values in
the r egion, thus giving the heat and solute fluxes. Ther efor e, it is not
physically r ealistic to specify temper atur es and mass fr actions at outflow
boundar ies. On boundar y sur faces wher e no fluid flux is given, heat and
solute fluxes may be specified. Heat fluxes r epr esent ther mal conduction and
solute fluxes r epr esent solute diffusion.
For the r easons discussed in section 2. 5. 1, it also is not physically
r ealistic to specify disper sive heat or solute fluxes acr oss boundar y sur faces
that have specified pr essur es. However , total heat or solute fluxes may be
specified for inflow boundar ies. These fluxes ar e the advective fluxes
appr oaching the boundar y fr om outside the r egion, and they ar e equal to the
advective plus the disper sive fluxes leaving the boundar y and enter ing the
r egion. For outflow boundar ies, the boundar y condition r equir es that the
disper sive fluxes be zer o. Thus, only advective flux of heat and solute
occur s at outflow boundar ies. Again, the advective tr anspor t of heat and
solute is assumed to dominate over disper sive flux.
Specified fluxes ar e expr essed mathematically as:
qFn = ( qFx> qFy' qFz ) f r - n S p ; ( . 2. 5 . 2. la)
= C<4> qHy> 4> for ^ S T ' ( 2. 5. 2. 1b)
qSn =( <4' qSy' <4 } f r 5 n S w ' ( 2. 5. 2. 1C)
51
wher e
D
q_. is the component of the fluid flux in the ith dir ection at the
r i
boundar y ( m 3 /m 2 -s) ;
p
q. . . is the component of the heat flux in the ith dir ection at the
Hi
boundar y ( W/m 2 ) ;
n
q_. is the component of the solute flux in the ith dir ection at the
ol
boundar y ( kg/m 2 -s) ;
q,. , is the nor mal component to the boundar y sur face of the fluid-flux
vector ( kg/m 2 -s) ;
q. , is the nor mal component to the boundar y sur face of the heat-
nn
flux vector ( W/m 2 ) ;
qc is the nor mal component to the boundar y sur face of the solute-
t>n
flux vector ( kg/m 2 -s) ; and
S 2 ar e par ts of the boundar y with specified-fluid, heat, or solute
fluxes r espectively; u = p,T,w.
Note that the specified-fluid flux, q_, is given as a volumetr ic flux. A
r
fluid density also needs to be specified for the case of inflow to the r egion.
The density in the r egion at the boundar y is used for computation of mass
outflow r ates. Also note that flux is a vector quantity with components
expr essed r elative to the coor dinate system of the simulation r egion.
Examples of physical-boundar y conditions that can be r epr esented as specified-
flux boundar ies include infiltr ation fr om pr ecipitation, later al boundar ies
wher e the pr essur e gr adients can be estimated, and simple steady-state flow
fields wher e r echar ge- and dischar ge-boundar y flow r ates ar e known.
2. 5. 3. Leakage Boundar y Conditions
A leakage boundar y condition has the pr oper ty that a fluid flux occur s in
r esponse to a differ ence in pr essur e and gr avitational potential acr oss a
confining layer of finite thickness. Usually the per meability of this layer
will be or der s of magnitude smaller than the per meability of the simulation
r egion and the aquifer r egion on the other side of the confining layer .
52
Repr esentation of leakage boundar y conditions is based on the appr oach of
Pr ickett and Lonnquist ( 1971, p. 30-35) , which has been gener alized to include
var iable-density and var iable-viscosity flow. The mathematical tr eatment of
leakage boundar ies is based on the following simplifying assumptions:
( 1) Changes in fluid stor age in the confining layer ar e neglected;
( 2) confining-layer capacitance effects on heat and solute tr anspor t ar e
neglected; ( 3) flow, heat, and solute tr anspor t ar e affected by the leakage
fluxes that enter the r egion, but flow, heat, and solute conditions that exist
on the far side of the confining layer outside the simulation r egion ar e not
affected by fluxes that enter or leave the simulation r egion; and ( 4) flow and
tr anspor t pr oper ties in the confining layer ar e based on the aver age of the
fluid density and viscosity on either side. These assumptions ar e quite
r estr ictive; but, in cases wher e they ar e not valid, some of the r egion
outside the boundar y pr obably needs to be included in the simulation r egion.
Flow and tr anspor t r ates ar e functions of differ ences in pr essur e, temper -
atur e, and solute-mass fr action at a point in time and ar e not affected by the
pr evious values of these differ ences.
2. 5. 3. 1. Leaky-Aquifer Boundar y
A leaky-aquifer boundar y can be adjacent to any par t of the simulation
r egion. For illustr ation, assume that it is par t of the upper boundar y
sur face that is over lain by a confining layer . Another aquifer lies above the
confining layer with a pr essur e distr ibution at its contact with the confining
layer which is a known function of time. The geometr y is shown in figur e 2. 2.
We ar e inter ested in the flux nor mal to the boundar y between the confining
layer and the simulation r egion, located at elevation z n in figur e 2. 2. Under
15
these assumptions, the leakage boundar y flux is given by:
5 3
PRESSURE
TEMPERATURE
SOLUTE-MASS FRACTION
FLUID DENSITY
FLUID VISCOSITY
POTENTIAL ENERGY
CONFINING LAYER THICKNESS
ELEVATION
PERMEABILITY
NOT TO SCALE
Figur e 2. 2. Sketch of geometr y for a leaky-aquifer boundar y condition.
-( P e - PB ) g ( zfi + zfi ) /2], for x on S 3 ; ( 2. 5. 3. 1. la)
54
with
M e ) 5
wher e
qT is the fluid flux acr oss the leakage boundar y ( m 3 /m 2 -s) .
L I
<t> is the potential ener gy per unit mass of fluid in the outer
aquifer ( N-m/kg) ;
p D is the pr essur e at the simulation-r egion boundar y ( Pa) ;
D
p is the pr essur e at the top of the confining layer ( Pa) ;
p n is the fluid density at the simulation-r egion boundar y ( kg/m 3 ) ;
D
p is the fluid density in the outer aquifer ( kg/m 3 ) ;
k T is the per meability of the confining layer ( m 2 ) ;
L I
|J T is the fluid viscosity in the confining layer ( kg/m-s) ;
Li
b T is the thickness of the confining layer ( m) ;
L i
z_ is the elevation of the simulation-r egion boundar y ( m) ;
t>
z is the elevation at the top of the confining layer ( m) ; and
S 3 is the r egion boundar y sur face over which a leakage-
boundar y condition exists.
The ter ms <t> , p , k T , p T , b T , and z_ ar e specified functions of position
G 6 L i L i L i D
along the leakage boundar y; <t> and p also can be functions of time. The mass
flux is calculated using p if the flux is into the simulation r egion, and
using p_ if the flux is out fr om the simulation r egion. This choice of
D
density is an appr oximation because it will take some time for the fluid in
the confining layer to attain the limiting value after a change in flow
dir ection takes place. However , this appr oximation is consistent with the
neglect of tr ansient flow and stor age effects within the confining layer .
The heat and solute fluxes ar e assumed to be pur ely advective. They ar e
obtained fr om enthalpies and mass fr actions of the outer aquifer or at the
boundar y of the simulation r egion depending on the flux dir ection. Thus:
qUT = H p qT , if qT > 0, for x on S 3 ; ( 2. 5. 3. 1. 2a)
HLi e e Li Li
= HPq, if q < 0 ; ( 2. 5. 3. 1. 2b)
55
qSL = W e P e qL> lf qL > f r - n S * ' ( 2. 5. 3. 1. 3a)
' if qL < ; ( 2. 5. 3. 1. 3b)
wher e
q is the heat flux acr oss the leakage boundar y ( W/m 2 ) ;
H is the specific enthalpy of the fluid in the outer aquifer ( J /kg) ;
HR is the specific enthalpy of the fluid at the r egion boundar y
( J /kg) ;
q CT is the solute flux acr oss the leakage boundar y ( kg/m 2 -s) ;
oJ _i
w is the solute mass fr action in the outer aquifer ( -) ; and
w_ is the solute mass fr action at the r egion boundar y ( -) .
Note that H and w ar e specified functions of position along the leakage
boundar y and time.
2. 5. 3. 2. River -Leakage Boundar y
The r iver -leakage boundar y condition is a second type of leakage-boundar y
condition that is ver y similar to a leaky-aquifer condition, with the
following differ ences: ( 1) This boundar y condition is appr opr iate only for
unconfined aquifer r egions and is at an upper - or later al-boundar y sur face;
( 2) the less-per meable boundar y layer is now the r iver bed-sediment layer , that
is basically a piecewise-linear featur e that tr aver ses the upper boundar y of
the aquifer r egion; ( 3) a limit on the maximum flux fr om the r iver to the
aquifer is imposed. Additional assumptions for the r iver -leakage option ar e:
( 1) The r iver bed thickness is assumed constant over each cr oss section of the
r iver ; and ( 2) pr essur e and elevation differ ences and fluid pr oper ties ar e
taken at the r iver center line, r epr esenting conditions acr oss the r iver bed.
An ar ea factor is intr oduced to account for the fact that the r iver bed ar ea is
only a fr action of the r egion boundar y tr aver sed by the r iver . The flux limit
is set by not allowing the flux to incr ease after the aquifer pr essur e plus
gr avitational potential decr eases to less than the gr avitational potential at
56
the bottom of the r iver . Physically, this means that if the water table
declines below the bottom of the r iver bed, the incr eased r esistance to flow,
because of the por ous medium becoming par tially satur ated, pr events fur ther
incr eases in flux fr om the r iver to the aquifer . Thus, the flux limitation is
a cr ude appr oximation to the physical situation. The simplified geometr y of a
NOT TO SCALE
PRESSURE
T TEM PERATURE
w SOLUTE-M ASS FRACTION
p FLUID DENSITY
M FLUID V ISCOSITY
* POTENTIAL ENERGY
b R RIV ER-BED THICKNESS
2 ELEV ATION
k PERM EABILITY
Figur e 2. 3. --Diagr ammatic section showing geometr y for a
r iver -leakage boundar y.
57
r iver -leakage boundar y is shown in figur e 2. 3. Note that the z-axis is
positive in the ver tically upwar d dir ection. The pr esent ver sion of the HST3D
pr ogr am cannot simulate r iver leakage with a tilted coor dinate system.
With the above assumptions, equations 2. 5. 3. 1. la and 2. 5. 3. 1. 1b become:
qR = YRqL J for x on S 4 ; ( 2. 5. 3. 2. la)
with
; ( 2. 5. 3. 2. 1b)
and I = %p = 0 ; ( 2. 5. 3. 2. Ic)
D
wher e
qR is the fluid flux acr oss the r iver -leakage boundar y fr om the r iver
to the aquifer ( m 3 /m 2 -s) ;
qn is the maximum fluid flux fr om the r iver to the
Kmax
aquifer ( m 3 /m 2 -s) ; and
4> is the potential ener gy per unit mass of fluid in the r iver
( Nt-m/kg) ;
YD is the fr action of r iver bed ar ea per unit ar ea of aquifer
K
boundar y ( -) ;
Z RFS is the e l evation of the water sur face of the r iver ( m) ; and
S 4 is the r egion boundar y sur face over which a r iver -leakage boundar y
condition exists.
Note that <J > , p , k_, b_, M , z_, and YD ar e specified as functions of
e e L L e u K
position along the r iver length, and at 4> and p also can be functions of
time. For calculating 4> , the value of atmospher ic pr essur e can be taken as
zer o, because pr essur es ar e r elative to atmospher ic pr essur e. The mass flux
is calculated using p if the flux is into the aquifer , and using p if the
flux is out fr om the aquifer . The heat and solute fluxes ar e assumed to be
pur ely advective, and ar e obtained fr om the enthalpies and mass fr actions of
58
the r iver fluid, or fr om the aquifer at the leakage boundar y, depending on the
flux dir ection, as given by equations 2. 5. 3. 1. 2a-b and 2. 5. 3. 2. 3a-b with qT
LI
r eplaced by q^. The enthalpy var iation with pr essur e is neglected for the
K
r iver -leakage boundar y condition, as this var iation is assumed to be small.
2. 5. 4. Aquifer -Influence-Function Boundar y Conditions
The aquifer -influence-function ( AIF) boundar y conditions have been
pr esented in the petr oleum r eser voir -simulation liter atur e. Sever al methods
have been used to calculate water influx at r eser voir -aquifer boundar ies. For
a summar y, the r eader is r efer r ed to Cr aft and Hawkins ( 1959, ch. 5) and Aziz
and Settar i ( 1979, sec. 9. 6) .
The utility for gr ound-water flow simulation of fluid-flux calculations
using aquifer -influence functions r esults fr om the fact that they enable a
simulation r egion to be embedded within a finite or infinite sur r ounding
r egion, for which the aquifer pr oper ties ar e known only in a gener al sense,
and wher e the outer -aquifer -r egion flow field influences the inner -aquifer
r egion of inter est only in a gener al way. The pr imar y benefit of using AIF
boundar y conditions is the r eduction in size of the simulation r egion,
r esulting in a savings in computer -stor age r equir ement and computation time.
Suppose that an aquifer r egion can be divided into subr egions ( fig. 2. 4) ,
wher e the inner -aquifer r egion is the one of pr imar y inter est, and the
outer -aquifer r egion is less completely identified with r espect to aquifer
pr oper ties and geometr ical configur ation. The outer -aquifer r egion may
completely or par tially sur r ound the inner -aquifer r egion, as shown in figur es
2. 4A and 2. 4B. Var iable density and nonisother mal flow may be simulated in
the inner -aquifer r egion, but not in the outer -aquifer r egion. The actual
simulation r egion may be r educed to only the inner -aquifer r egion, and the
boundar y condition at the boundar y between the two r egions ( the AIF boundar y)
is taken to be the AIF boundar y condition r epr esenting the outer -aquifer
r egion. Aquifer -influence functions ar e analytical expr essions that descr ibe
the flow r ate, pr essur e, and cumulative flow at the boundar y between the
59
inner -aquifer and outer -aquifer r egions, in r esponse to pr essur e var iations at
the boundar y. For the pur poses of gr ound-water flow simulation descr ibed
her ein, the cumulative-flow aquifer -influence functions ar e not of concer n.
Flow fr om the outer -aquifer r egion is assumed to influence the inner -aquifer
r egion of simulation, but flow to the outer -aquifer r egion does not affect any
conditions ther e.
The aquifer -influence functions that descr ibe tr ansient flow acr oss the
AIF boundar y ar e based upon analytical solutions to the gr ound-water flow
equation in the outer -aquifer r egion. To obtain an analytical solution, the
aquifer and fluid pr oper ties of the outer -aquifer r egion ar e assumed to be
constant and unifor m, and the geometr y of the boundar ies between the inner -
and outer -aquifer r egions need to be appr oximated by simple shapes.
Two types of aquifer -influence functions cur r ently ar e available for the
heat- and solute-tr anspor t simulator ; one type tr eats the outer -aquifer r egion
as a "pot;" the other type uses a tr ansient-flow solution for simple-geometr y
and simple-boundar y conditions. An aquifer -influence function based on the
assumption of steady-state flow also exists in the petr oleum-r eser voir
simulation liter atur e, but it only is a r estr icted for m of the leakage-
boundar y condition pr esented in section 2. 5. 3. 1. Only one type of aquifer -
influence function is allowed in any given simulation.
2. 5. A. I. Pot-Aquifer -Influence Function
The pot-aquifer -influence function is based on the assumption of an
outer -aquifer r egion with exter ior boundar ies that ar e imper meable ( fig. 2. 5) .
The outer -aquifer r egion needs to have volume and compr essibility that ar e
sufficiently small so that the pr essur e in this outer -aquifer r egion always
will be vir tually in equilibr ium with the pr essur e distr ibution along the
boundar y sur face between the inner - and outer -aquifer r egions. Then, flow
will occur in r esponse to the r ate of change of pr essur e at this boundar y.
The gover ning equation is obtained fr om mass conser vation in a ver tically
defor ming, compr essible, por ous medium. Using the Gauss diver gence theor em
( Kar amcheti, 1967, p. 73) and assuming a unifor m, constant, fluid density and
60
EQUIVALENT CYLINDRICAL BOUNDARY
BOUNDARY WHERE AQUIFER-INFLUENCE
FUNCTIONS ARE APPLIED
i \- - i-jf.\:- . v ~ ' " ' ! L
^'^fc':--''&--':'< -''- :' :\ ' EQUIVALENT
&r?< \i]^3&&.:.iyCYLINDRICAL BOUNDARY
'- r> \V^r; '. ^ f li^ '^ i
\Vv-/Vfc:.v.-::-.i3a^ ,
BOUNDARY WHERE AQUIFER-INFLUENCE
FUNCTIONS ARE APPLIED
EXTERIOR BOUNDARY OF
OUTER-AQUIFER REGION
IMPERMEABLE BOUNDARY
EXTERIOR BOUNDARY OF
OUTER-AQUIFER REGION
Figur e 2. 4. --Plan view of inner - and outer -aquifer r egions and
boundar ies: A, Outer -aquifer r egion completely sur r ounding
inner r egion; B, Outer -aquifer r egion half-sur r ounding inner -
aquifer r egion.
61
por osity, we obtain by integr ation over the outer -r egion volume:
A ' < b, * VW r l V . ( 2. 5. 4. 1. 1)
ot
wher e
QA is the volumetr ic flow r ate acr oss the boundar y between
the inner - and outer -aquifer r egions; ( positive is into the
inner -aquifer r egion) ; ( m 3 /s) .
9p is the spatial aver age of the r ate of pr essur e change in the
at
outer r egion ( Pa/s) ;
CL is the bulk compr essibility of the por ous medium in the outer -
aquifer r egion ( Pa ) ;
is the fluid compr essibility in the outer -aquifer r egion
( Pa" 1 ) ;
" 1
8 is the por osity in the outer -aquifer r egion ( -) ; and
V is the volume of the outer -aquifer r egion ( m 3 ) .
Because pr essur e equilibr ium is assumed:
9p e = 8p B ; ( 2. 5. 4. 1. 2)
at at
wher e
P B is the spatial aver age r ate of pr essur e change at the
3t
boundar y of the inner -aquifer r egion ( Pa/s) .
Equation 2. 5. 4. 1. 1 is in a for m suitable for calculating over all fluid
flow balances but it is difficult to distr ibute the flow over the AIF boundar y
62
'^ <r X, $&l^
>LAND SURFACE
AQUIFER-INFLUENCE-FUNCTION BOUNDARY
Figur e 2. 5. A, plan view, and B, cr oss-sectional view o f inner -
and outer -aquifer r egions with an imper meable exter ior boundar y
for the outer -aquifer r egion.
63
of the simulation r egion, par ticular ly when the r ate of change of boundar y
pr essur e is not unifor m over the boundar y. Allocation of the flow r ate will
be explained in section 3. 4. 4 on numer ical implementation.
2. 5. 4. 2. Tr ansient-Flow, Aquifer -Influence Function
The tr ansient-flow solution method employs the Car ter -Tr acy AIF
calculation technique ( Car ter and Tr acy, 1960) and analytical solutions
pr esented by Van Ever dingen and Hur st ( 1949) . A br ief summar y of the method
follows. A detailed pr esentation is given by Kipp ( 1986) .
Let the AIF boundar y between the inner -aquifer or simulation r egion and
the outer -aquifer r egion be appr oximated by a cylinder of a given r adius and
height. A plan view is pr esented in figur e 2. 5A. For a simulation r egion
that is a r ectangular pr ism, this boundar y cylinder will be a sever e
appr oximation of the actual boundar y shape. The outer boundar y of this
outer -aquifer r egion is a cylinder at a finite or infinite r adius. The
thickness of the outer -aquifer r egion is assumed to be unifor m, with
imper meable upper and lower boundar y sur faces. Gr ound-water flow in this
outer -aquifer r egion is r adial at a given elevation, and the pr essur e
satisfies:
3p
~ 1 ' ( 2. 5. 4. 2. 1)
wher e
r is the r adial coor dinate ( m) ;
p is the pr essur e in the outer -aquifer r egion ( Pa) ;
k is the per meability in the outer -aquifer r egion ( m 2 ) ;
|J is the viscosity in the outer -aquifer r egion ( kg/m-s) ;
a, is the bulk compr essibility of the por ous medium in the outer -
aquifer r egion ( Pa" 1 ) ;
64
is the compr essibility of the fluid in the outer -aquifer
r egion ( Pa" 1 ) ; and
e is the effective por osity of the outer -aquifer r egion ( -)
The initial condition is:
at t = 0, p = p ; ( 2. 5. 4. 2. 2)
wher e
o
p is the initial unifor m pr essur e ( Pa) .
Van Ever dingen and Hur st ( 1949) used two differ ent boundar y conditions at
the AIF cylindr ical boundar y: one condition was constant pr essur e, and the
other condition was constant flow r ate.
The boundar y conditions ar e either specified pr essur e:
at r = r , p = p ; ( 2. 5. 4. 2. 3a)
wher e
r is the inter ior r adius ( m) ; and
p,, is the constant, specified pr essur e at the boundar y ( Pa) ;
D
or specified flow r ate:
9p e QA M e
at r - V> 8r ^ = 2* r T b k 5 ( 2. 5. 4. 2. 3b)
lee
65
wher e
Q A is the constant, specified flow r ate at the boundar y ( positive
is fr om the outer -aquifer r egion to the inner -aquifer r egion)
( m 3 /s) ; and
b is the thickness of the outer -aquifer r egion ( m) .
At the exter ior cylindr ical boundar y, the condition is, for an infinite
r egion:
as r -> oo, p -> p ; ( 2. 5. 4. 2. 4a)
and, for a finite r egion, either no flow,
3P C
at r = = ; ( 2. 5. 4. 2. 4b)
wher e
r is the exter ior r adius ( m) ; ^
or specified pr essur e:
o
at r = r _, p = p . ( 2. 5. 4. 2. 4c)
he e
Solutions to the dimensionless for m of equations 2. 5. 4. 2. 1-2. 5. 4. 2. 4 ar e
given in Van Ever dingen and Hur st ( 1949) and wer e der ived using Laplace
tr ansfor m techniques. For example, the flow-r ate r esponse to a unit change in
pr essur e boundar y condition ( eq. 2. 5. 4. 2. 3a) and the pr essur e r esponse to a
unit withdr awal flow-r ate boundar y condition ( eq. 2. 5. 4. 2. 3b) for an infinite
outer -aquifer r egion ar e:
66
-\ V,
J ( 2. 5. 4. 2. 5a)
and
-\2 t'
P^( t' ) = ^| A> * " 2 e ^ 5 ( 2. 5. 4. 2. 5b)
r espectively, with
k t
t' = -^ - ; ( 2. 5. 4. 2. 5c)
r ( a, + eB ) u
I be e^pe ' e
wher e
J . is the Bessel function of the fir st kind of or der i;
Y. is the Bessel function of the second kind of or der i; and
t' is the dimensionless time ( -) .
Equation 2. 5. 4. 2. 5a was pr esented by J acob and Lohman ( 1952) in a
differ ent for m as a solution to the constant dr awdown pr oblem for flow to a
well. These two aquifer -influence functions will be r efer r ed to as the
flow-r ate r esponse to a unit-step pr essur e change Q' , and the pr essur e
r esponse to a unit-step withdr awal flow r ate, P' , r espectively.
The concept of super position or convolution ( Tychonov and Samar ski, 1964,
p. 209) is used to der ive the aquifer -influence functions fr om the unit-step
r esponse functions for a tr ansient-pr essur e function at the boundar y between
the inner - and outer -aquifer r egions. Thus, the flow-r ate r esponse of this
gr ound-water flow system to a time-var ying pr essur e at the inner boundar y of
the outer -aquifer r egion can be wr itten as:
67
. . 3Q' ( t' - T)
QA = " ^o P B ( T) ~ ^F dT ; ( 2. 5. 4. 2. 6a)
wher e
0
P B ( r T ,O - p
Pg( t' ) = -2-<r 0 - J ( 2. 5. 4. 2. 6b)
p ' P
and wher e
p' is the dimensionless pr essur e ( -) ; and
p_ is the boundar y pr essur e at time zer o that initiates flow ( Pa) .
15
In pr inciple, equation 2. 5. 4. 2. 6a could be used to calculate the flow
r ate into the simulation r egion fr om the outer -aquifer r egion. However , this
is not pr actical when p~ ( t) is not known in advance as in the pr esent case of
15
numer ical simulation of gr ound-water flow in the inner -aquifer r egion. The
integr al needs to be r ecomputed r epeatedly fr om the initial time to the
cur r ent time, because time is a par ameter in the integr and as well as being
the upper limit of the integr ation var iable. Car ter and Tr acy ( 1960) , using
an appr oach given by Hur st ( 1958) , developed an appr oximate algor ithm to
avoid the r epeated computation of equation 2. 5. 4. 2. 6a as the simulation
calculation pr ogr esses. However , it r equir es the discr etization of time and
will be tr eated in section 3. 4. 4. 2.
2. 5. 5. Heat-Conduction Boundar y Condition
A boundar y condition is available for pur e-heat conduction without fluid
flow or solute tr anspor t. This boundar y condition pr ovides for the simulation
of heat gain or loss at a boundar y which confines the gr ound-water flow. The
boundar y heat flux depends on the evolving temper atur e pr ofile in the con-
ducting medium exter ior to the simulation r egion. One-dimensional conduction
is assumed per pendicular to the boundar y sur face and conduction in the
adjacent medium par allel to the boundar y because of later al temper atur e
68
var iation is neglected. The penetr ation of heat into or the withdr awal of
heat fr om the boundar y medium is assumed to pr ogr ess only a finite distance
out fr om the boundar y. Beyond this distance, the temper atur e is assumed to
r emain at its initial unifor m value. This assumption is for convenience in
the numer ical implementation. Constant, unifor m ther mal pr oper ties ar e
assumed in the exter ior medium. Based on these assumptions, the one-
dimensional heat-conduction equation can be used to r epr esent the boundar y
condition. This equation is:
3T 3 2 T
pc ^ = K ^ -^ ; ( 2. 5. 5. la)
K se se 3t e d z '
n
wher e
pc is the heat capacity per unit volume of the adjacent medium ( J /m 3 - C) ;
se se
K is the ther mal conductivity of the adjacent medium ( W/m- C) ;
T is the temper atur e in the adjacent medium ( C) ; and
z is the coor dinate in the outwar d nor mal dir ection to the boundar y ( m) .
The initial condition is:
0
t = 0; T = T ( z ) ; ( 2. 5. 5. 1b)
e en
wher e
T is the initial temper atur e pr ofile ( C) .
The boundar y conditions ar e:
at Z Q = 0 ; T g = T fi ( t) ; ( 2. 5. 5. 1c)
69
and at
= b HC' T e = T e ' "EC* ' ( 2. 5. 5. Id)
wher e
T-, is the boundar y temper atur e at the aquifer boundar y ( C) ,
D
b fff, is the effective thickness of the conducting medium outside the
r egion ( m) .
The ther mal pr oper ties of the adjacent medium ar e assumed constant and
unifor m. Thus:
DHe=
se se
wher e
D ff is the ther mal diffusivity for the adjacent medium ( m 2 /s) .
Since the heat flux depends on the temper atur e pr ofile in the exter ior
medium which in tur n depends on the ther mal histor y of the simulation, a
simplifying appr oximation is used. This appr oximation eliminates the need to
r ecompute or save the temper atur e-pr ofile histor y dur ing the cour se of the
simulation.
The boundar y-value pr oblem specified by equations 2. 5. 5. 1a-d can be
r esolved into simpler pr oblems, as shown by Sneddon ( 1951, p. 162-165) or
Tychonov and Samar ski ( 1964, p. 203-209) , using var ious for ms of Duhamel' s
Theor em. Two simpler pr oblems, for a gener al time inter val, ar e:
70
If1 = Du ir ^i; on 0< Z K < b ur and t < t < t! . ( 2. 5. 5. 33)
ot ne oz h HC o
n
Boundar y conditions:
at z = 0 ; T! = 0 ; ( 2. 5. 5. 3b)
at z = b ; T! = 0 . ( 2. 5. 5. 3c)
Initial condition:
at t = t 0 ; T! = T ( z ) ; ( 2. 5. 5. 3d)
e n
and
= D a~ T" on 0< z < b. . - and t < t< t t ( 2. 5. 5. 4a)
ne oz n liL. o
n
Boundar y conditions:
at z n = 0 ; T 2 = T_( t) ; ( 2. 5. 5. 4b)
n D
at z = b_. _ ; T 2 = 0 . ( 2. 5. 5. 4c)
n iiL
Initial condition:
at t = t 0 ; T 2 = 0 ; ( 2. 5. 5. 4d)
wher e
TjCzjt) is the temper atur e solution to the fir st heat-conduction
pr oblem ( C) ; and
is the temper atur e solution to the second heat-conduction
pr oblem ( C) .
71
The total temper atur e solution is the sum of TI and T 2 and the boundar y
heat flux is der ived fr om the gr adient of this temper atur e. However ,
because the boundar y-temper atur e function is not known in advance the
following appr oximation is made
qHC " " Ke 8z
n
Z = 0
n
( 2. 5. 5. 5a)
- K
z
n
z = 0
n
T 2 =T B ( t o )
3 3(T!+T 2)
91- 3z
B n
6T B
z =0
n
T 2=T B (t0)
( 2. 5. 5. 5b)
wher e
-j-
nL
is the heat flux at a heat-conduction boundar y at a given
boundar y temper atur e and time ( W/m 2 ) ; and
,, is the change in boundar y temper atur e in the time inter val t to
D O
Equation 2. 5. 5. 5b is simply a Taylor -ser ies expansion of the flux as a
function of the var iable boundar y temper atur e.
72
By inter changing the or der of differ entiation and using the facts that
8T,
= 0 ;
( 2. 5. 5. 6a)
and
( 2. 5. 5. 6b)
wher e
T TT is the solution to equations 2. 5. 5. 4a-d with T,= 1 ( C) ;
U a
we obtain:
8T
e
8z
n
8T
+ u
n 8 *
z = 0 n
n
6T B
z = 0
n
T=T B (t0)
, for x on S 5 ; ( 2. 5. 5. 7)
wher e
S 5 is the par t of the boundar y that is a heat-conduction boundar y.
The temper atur e, T, now satisfies equations 2. 5. 5. 1a-d with the time
dependence of the boundar y condition r emoved in equation 2. 5. 5. 1c. This
appr oach to the tr eatment of heat-conduction boundar y conditions was pr esented
by Coats and other s ( 1974) in the appendix to their paper . A heat-conduction
boundar y condition also could be tr eated like the tr ansient AIF boundar y
condition, but that is beyond the scope of this wor k.
73
2. 5. 6. Unconfined Aquifer , Fr ee-Sur face Boundar y Condition
For an unconfined aquifer , a fr ee-sur face boundar y exists with a position
in space and time that is unknown befor e the flow equations ar e solved.
Ther efor e, two boundar y conditions need to be imposed. The fir st is that
pr essur e is atmospher ic at the fr ee sur face. The second is the kinematic
condition expr essing the fact that the movement of this sur face of atmospher ic
pr essur e needs to satisfy a continuity equation at the fr ee sur face.
The fr ee-sur face boundar y is assumed to be a shar p inter face between the
fully satur ated r egion of simulation and the unsatur ated por ous medium
outside. The zone of capillar y fr inge that is par tially satur ated and the
sur faces of seepage that exist with fr ee-sur face gr avity flow ar e neglected.
Delayed yield effects also ar e neglected, ther efor e, the specific yield is
equal to the effective por osity, e, in the vicinity of the fr ee sur face. The
effective por osity under dr aining conditions is less than the por osity used to
calculate inter stitial velocity ( Bear , 1972, p. 255) but the differ ence is
assumed negligible for the HST3D simulator . Finally, the z-axis is assumed to
point ver tically upwar d when an unconfined aquifer is being simulated. ^1
The heat- and solute-tr anspor t simulator tr eats the fr ee-sur face boundar y
in an appr oximate fashion. The appr oach follows the ideas of Pr ickett and
Lonnquist ( 1971, p. 43-45) extended to a thr ee-dimensional flow and
var iable-density system. The pr essur e condition:
p = 0, on S 6 ( x,t) ; ( 2. 5. 6. 1)
wher e
S 6 is the fr ee-sur face location that var ies in space and time;
is employed, but the kinematic boundar y condition is neglected. The absolute
pr essur e on the fr ee sur face is atmospher ic, so the r elative pr essur e is zer o.
Hydr ostatic conditions ar e assumed to exist in the immediate vicinity of the
fr ee sur face. The location of the fr ee sur face is deter mined by inter polation
in the calculated pr essur e field to deter mine the location wher e equation
2. 5. 6. 1 is satisfied. Under this appr oximate tr eatment, the fr ee sur face
74
moves in r esponse to a net gain or loss of fluid in its vicinity. Thus, fluid
mass is conser ved, but the kinematics of the fr ee-sur face movement ar e
neglected. This appr oximation is acceptable when the velocity of fr ee-sur face
movement is small r elative to the hor izontal inter stitial velocity.
In addition, the computational r egion is fixed for the dur ation of the
simulation. Boundar y pr essur es less than atmospher ic imply that the fr ee
sur face is below the boundar y of the r egion; wher eas boundar y pr essur es
gr eater than atmospher ic imply that the fr ee sur face is above this boundar y.
As will be explained in section 3. 4. 6, the fr ee sur face is allowed to r ise
above the r egion boundar y a shor t distance which is a function of the ver tical
discr etization. This allowance enables the fr ee sur face to move within a
r easonable r ange dur ing a simulation. The fluid- and por ous-matr ix compr es-
sibilities usually ar e taken to be zer o for unconfined flow systems, and the
user may specify compr essibility values of zer o for the HST3D simulator .
2. 6. INITIAL CONDITIONS
This heat- and solute-tr anspor t simulation code solves only the tr ansient
for ms of the gr ound-water flow and the two tr anspor t equations, thus initial
conditions ar e necessar y to begin a simulation. Sever al options ar e
available.
For the flow equation, an initial-pr essur e distr ibution within the r egion
needs to be specified. This can be done as a function of position or can be
set to hydr ostatic conditions, with the pr essur e given at one elevation. In
the case of near ly unifor m and constant density, an initial potentiometr ic-
head distr ibution can be specified, which is the water -table elevation. The
water -table elevation is specified for the upper layer of cells only. No
option to specify a velocity field as an initial condition exists.
75
For the heat-tr anspor t equation, the initial-temper atur e field needs to
be specified. Again, this can be done as a function of position, or
inter polated along the z-coor dinate dir ection fr om a specified geother mal
pr ofile.
For the solute-tr anspor t equation, the initial mass-fr action field needs
to be specified. This can be done only by specifying values as a function of
position.
As will be descr ibed in section 4. 6, pr essur e, temper atur e, and mass-
fr action fields calculated by one simulation can be used as the initial
conditions for another simulation, using the r estar t option. This often is
the easiest way to establish a steady-state flow field befor e tr anspor t is
simulated. Of cour se, one needs to deter mine whether or not an initial
steady-state flow field exists for the physical situation being simulated. It
should be noted that, with a hydr ostatic or other estimate of initial pr essur e
conditions, it could take some time to establish the steady-state flow field.
Mathematically, the initial conditions can be stated as follows:
At t=0:
p = p ( x) , in V ; ( 2. 6. la)
T = T ( x) , in V ; ( 2. 6. 1b)
w = w ( x) , in V ; ( 2. 6. 1c)
wher e
x is the vector of position ( m) ,
V is the simulation r egion; and
p , T , w ar e the initial dependent var iable distr ibutions ( Pa, C,-) .
76
3. NUMERICAL IMPLEMENTATION
In or der to per for m numer ical calculations that solve the gover ning
equations, we fir st need to discr etize the par tial-differ ential equations and
boundar y condition r elations in space and time. Var ious algor ithms ar e used
to deter mine par ameter s and to implement the boundar y conditions. Then the
flow and two tr anspor t equations ar e solved sequentially after they have been
modified by a par tial Gauss r eduction. Finally, the sets of discr etized
equations ar e solved r epeatedly, as the simulation time advances, using a
dir ect or an iter ative equation solver . This chapter will cover each of these
steps for the numer ical-simulation calculation.
3. 1 EQUATION DISCRETIZ ATION
The classical method of finite differ ences is used to discr etize the
par tial-differ ential equations and boundar y conditions in space and time.
Sever al options ar e available for the differ encing.
The fir st step in spatial discr etization is to constr uct a mesh or gr id
of node points and their associated cells, that cover s the simulation r egion
to a close appr oximation ( fig. 3. 1) . The gr id of node points is for med by
specifying the distr ibution of nodes in each of the thr ee coor dinate dir ec-
tions; ( two dir ections, if a cylindr ical-coor dinate system) . The volume
associated with each node will be called a cell; it is for med by the cell
boundar ies, which ar e planes that bisect the distance between adjacent node
points. Thus, for the case of unequal nodal spacing, the node points do not
lie at the center s of their r espective cells. Boundar ies ar e r epr esented by
planes containing node points. Thus, half-, quar ter -, and eighth-cells appear
at var ious sides, edges, and cor ner s of the mesh, for ming the simulation
r egion ( fig. 3. 1) . The minimum number of nodes r equir ed to define a r egion is
eight, one node at each cor ner of the r ectangular pr ism. The mesh or gr id
descr ibed is called a point-distr ibuted gr id. Other ter ms that have been used
ar e face-center ed mesh and lattice-center ed mesh or gr id. Another ter m that
has been used for cell is block.
77
FULL CELL
\
ONE-EIGHTH CELL
ONE-HALF CELL
NODE POINT
ONE-QUARTER CELL
Figur e 3. 1. Sketch of finite-differ ence spatial discr etization
of the simulation r egion.
The simulation r egion is discr etized into r ectangular pr isms for the
car tesian-coor dinate case ( fig. 3. 1) and into annuli with r ectangular cr oss
sections for the cylindr ical-coor dinate case ( fig. 3. 2) . Four types of
r egional volume subdivisions ar e defined ( fig. 3. 3) . The pr imar y subdivision
is the cell that is the volume over which the flow, heat, and solute balances
78
ar e made to give the nodal finite-differ ence equations. The second sub-
division is the element that is the volume bounded by eight cor ner nodes in
car tesian coor dinates and four cor ner nodes in cylindr ical coor dinates. The
element is the minimum volume with unifor m por ous-medium pr oper ties. The
thir d subdivision is the zone that is a continuous set of elements with the
ONE-HALF CELL RING
ONE-QUARTER CELL RING
Figur e 3. 2. --Sketch of finite-differ ence spatial discr etization for a
cylindr ical-coor dinate system.
79
same por ous-medium pr oper ties. The one r estr iction is that zones need to be
convex. In other wor ds, they need to be r ectangular pr isms. One zone may not
bor der another zone on mor e than one side. Sometimes multiple, adjacent zones
will have to be specified that have the same pr oper ties in or der to adher e to
this r estr iction of convex shape. The four th subdivision is the subdomain
that is the inter section or common volume of an element with a cell. A cell
may have as many as eight subdomains, if it is an inter ior cell, or as few as
one subdomain, if it is a cor ner cell. The finite-differ ence equations ar e
EXPLANATION
( ^ 1 LOCAL CELL-FACE NUM BER
LOCAL SUBDOM AIN-V OLUM E NUM BER
2 LOCAL SUBDOM AIN-FACE NUM BER
Figur e 3. 3. --Sketch of a node with its cell volume showing the cell faces,
the subdomain volumes, and the subdomain faces.
80
assembled by adding the contr ibutions of each subdomain in tur n to the
equation for a given cell. The pr imar y r eason for intr oducing the concepts of
elements and zones for assigning por ous-medium pr oper ties is so that
por ous-medium pr oper ties can be defined easily at the cell boundar ies without
the need for har monic-mean calculations.
A number ing scheme local to the cell is used dur ing coefficient cal-
culation and assembly. Figur e 3. 3 shows the subdomain local number ing fr om
one to eight. The six faces ar e number ed as shown in figur e 3. 3 and each face
is subdivided into four subdomain faces with number s for the visible faces as
shown. For the cylindr ical system, the cor r esponding volumes and faces ar e
number ed in figur e 3. 4.
A common alter native method for constr ucting the mesh is to specify the
locations of the planes that for m the cell walls. Their inter sections for m
the cells; then the node points ar e located in the center of each cell. This
is called a cell-center ed or block-center ed gr id. One advantage of this gr id
is that fewer cells ar e r equir ed to span a given simulation r egion, because
fr actional cells do not appear at the boundar ies.
The point-distr ibuted gr id was selected for this simulator , because the
finite-differ ence spatial appr oximations to the disper sive ter ms in the flow
and tr anspor t equations ar e consistent and conver gent for the point-
distr ibuted gr id under conditions of var iable-gr id spacing; wher eas, these
appr oximations ar e not necessar ily consistent and conver gent for the cell-
center ed gr id. As shown by Settar i and Aziz ( 1972, 1974) , the local tr unca-
tion er r or for the cell-center ed gr id has a ter m that does not necessar ily
vanish as the gr id spacing is r efined. A second r eason for selecting the
point-distr ibuted gr id is that the pr esence of nodes on the boundar y sur faces
simplifies the tr eatment of cer tain boundar y conditions. It is common to
appr oximate spatially distr ibuted, aquifer pr oper ties as unifor m zones. A
disadvantage of the point-distr ibuted gr id is that it is difficult to locate
the cell boundar ies, so that they coincide with the zoned-pr oper ty boundar ies.
This difficulty can be avoided by making the pr oper ties unifor m over an
element r ather than a cell. This will be descr ibed in the par ameter -
discr etization section.
81
NEIGHBOR
NODE
EXPLANATION
LOCAL CELL-FACE NUM BER
LOCAL SUBDOM AIN-V OLUM E NUM BER
2 LOCAL SUBDOM AIN-FACE NUM BER
Figur e 3. 4. --Sketch of a node in a cylindr ical-coor dinate system
with its cell volume, showing the cell faces, the subdomain
volumes, and the subdomain faces.
82
A car tesian-coor dinate gr id for a r egion is shown in figur e 3. 1. Note
that the basic cell is a r ectangular pr ism; thus, r egion boundar ies that ar e
not par allel to a coor dinate axis must be appr oximated by a stair case-like
patter n of cell boundar ies. No pr ovision for boundar y faces that ar e
diagonally or iented to the coor dinate axes exists in the pr esent ver sion of
the HST3D code. It can also be seen that the entir e simulation r egion needs
to be contained in a lar ge r ectangular pr ism. The nodal dimensions of this
pr ism ar e the maximum number of nodes along the thr ee coor dinate axes, N , N ,
and N . Appr oximation of diagonal boundar ies by a stair case-like patter n will
z
cause a set of cells to be within the lar ge pr ism that ar e excluded fr om the
simulation r egion. These cells will be r efer r ed to as excluded cells.
The method used for spatial discr etization is a subdomain weighted-
r esidual method with appr oximating functions that ar e piecewise linear for
the dependent var iables. The unknown par ameter s in the appr oximating
functions ar e the nodal values of the dependent var iables. The r esiduals ar e
the er r or s in the gover ning equations that r esult fr om using appr oximating
functions to the exact solutions, and equations for the unknown par ameter s
r equir e that the aver age r esidual over each cell is zer o ( Cr andall, 1956, p.
149; Finlayson, 1972, p. 7-9, 137, 142) . The par tial-differ ential equations
ar e discr etized in space by integr ating them over each cell volume. Then the
diver gence theor em of Gauss ( Kar amcheti, 1967, p. 73) is used to tr ansfor m the
volume integr als of the diver gence ter ms into sur face integr als of a nor mal
der ivative. The spatial der ivatives in the sur face integr als ar e appr oximated
by centr al or upstr eam differ ences. The volume integr als ar e appr oximated
easily, using the mean value theor em of integr al calculus, because all fluid
and por ous medium pr oper ties ar e assumed to be constant thr oughout the sub-
domain volumes of a cell. For the integr al of the time der ivative, we assume
that the time der ivative evaluated at the node appr oximates the spatial
aver age of the der ivative over the volume of the cell. Thus, the capacitance-
coefficient matr ix of the tempor al der ivative ter ms is diagonalized. This
method for spatial discr etization is conceptually similar to the integr ated-
finite-differ ence method pr esented by Nar asimhan and Wither spoon ( 1976) .
83
The por ous-matr ix hydr aulic, ther mal-tr anspor t, and solute-tr anspor t
pr oper ties ar e discr etized on an element basis, with a set of elements for ming
a zone of constant pr oper ties. The dependent var iables that ar e pr oper ties of
the fluid ar e discr etized on a cell basis. Boundar y- condition fluxes and
sour ce flow r ates also ar e discr etized on a cell basis.
To illustr ate the discr etization of the flow, heat, and solute equations,
we shall use a gener al tr anspor t equation. The pr ocedur e follows that of
Var ga ( 1962, sec. 6. 3) , Spanier ( 1967, p. 218-222) , Cooley ( 1974, p. 10-13) or
Roache ( 1976, p. 23-28) extended to include spatial fir st-der ivative ter ms, to
thr ee dimensions for car tesian coor dinates, and to handling disper sive tensor s
that ar e not necessar ily diagonal. The r estr iction exists that all cell-
boundar y planes need to be per pendicular to a coor dinate dir ection. The
gener al tr anspor t equation has the for m of a par abolic, par tial-differ ential
equation:
_ ( A( x,t) u( x,t) ) = V-I( x,t) -Vu( x,t) -V-C( x,t) u( x,t) ( 3. 1. la)
3t
N
s
+ D( x,t) u( x,t) + I E ( t) 6( x-x ) ;
1 S S
s=l
wher e
x is the vector of position, ( x,y,z) , ( m) ;
A is the capacitance coefficient ( appr opr iate units) ;
g is the tensor of diffusion or disper sion of r ank 3
( appr opr iate units) ;
C is the vector of inter stitial velocity ( m/s) ;
D is the sour ce factor for chemical r eaction ( appr opr iate units) ;
E is the sour ce-ter m intensity ( appr opr iate units) ;
S
N is the number of sour ce ter ms;
s
u is the dependent var iable ( appr opr iate units) ; and
6( x-x ) is the delta function for a point sour ce at x=x ( -) .
s s
84
Initial condition is:
at t = 0; u = u ( x) ; ( 3. 1. 1b)
Boundar y conditions ar e:
specified value:
u = uB ( x,t) , for x on S 1 ; ( 3. 1. 1c)
D
specified flux:
-fi( x,t) s^ + C( x,t) -nu = J ( x,t) -n for x on S 2 ; ( 3. 1. Id)
wher e
u is the initial distr ibution of u;
u- is the boundar y distr ibution of u;
D
is the der ivative in the dir ection of the outwar d nor mal at the
boundar y;
J * n is the specified total flux nor mal to the boundar y sur face; and
C n is the advective flux nor mal to the boundar y sur face.
3. 1. 1 Car tesian Coor dinates
Integr ation of equation 3. 1. la over the cell volume associated with a
mesh point, m, at a given location with indices i, j, k, gives:
^ Au dV = Jv V-( I-Vu) dV - Jv V-CudV ( 3. 1. 1. 1)
m m m
N
sm
+ Jv D udV + I Jv E6( x-x g ) dV ;
m s=l m
85
wher e
V is the volume of cell m.
m
Now, using the pr eviously stated assumption about the integr al of the time
der ivative:
/V AudV= JV AudV ( 3. 1. 1. 2)
m m
Use of the Gauss diver gence theor em on the disper sive and advective
ter ms yields:
V-( -Vu) dV = J g ( Vu) -ndS ; ( 3. 1. 1. 3)
m m
and
Jv V-( Cu) dV = J g ( Cu) -ndS ; ( 3. 1. 1. 4)
m m
wher e
S is the boundar y of cell m; and
n is the outwar d unit nor mal vector to the boundar y
Then equation 3. 1. 1. 1 becomes:
|^ Jv AudV = J s [-Vu - Cu] -ndS + Jy 0udV
mm m
/ B f , 6( x-x f , ) dV . ( 3. 1. 1. 5)
J V s( m) - -s( m)
m
86
We have consolidated all the line sour ces within cell m into a single
equivalent line sour ce, thus eliminating the summation. Since consider able
ar bitr ar iness exists in selecting the finite-differ ence appr oximation of
equation 3. 1. 1. 5, we shall choose finite differ ences that pr eser ve the con-
ser vation of u for each cell.
Following Var ga, 1962, p. 253, or Cooley, 1974, p. 16, we appr oximate the
r ate of change of u in the cell using the mean-value theor em giving:
J AudV S ^ ( u( x^,t) J AdV) ; ( 3. 1. 1. 6)
m m
wher e
x is the vector of the node point location ( m) .
m
This appr oximation diagonalizes the coefficient matr ix of the tempor al-
der ivative ter ms. The value of the dependent var iable at the node is taken to
r epr esent the aver age value over the cell. Now each cell may consist of up to
eight subdomains, as shown in figur e 3. 3, and each subdomain may have
differ ent spatial pr oper ties. Thus, the integr al of A in equation 3. 1. 1. 6 is
actually:
8 8
I /,. AdV = I A V ; ( 3. 1. 1. 7)
- V . ms ms '
s=l ms s=l
wher e
A is the value of A in subdomain s of cell m; and
ms
V is the volume of subdomain s of cell m ( m 3 ) .
ms
87
The disper sive-flux ter m is appr oximated, r ecognizing that the sur face of
cell m is composed of six faces, and that each face belongs to four elements,
each of which may have differ ent spatial pr oper ties ( fig. 3. 3) . Thus:
6 4
J s ( I-Vu) -ndS = I I J g ( I-Vu) -ndS ; ( 3. 1. 1. 8)
m p=l q=l mpq
wher e
S is the par t of the cell sur face that belongs to face p in element
mpq
q ( m 2 ) .
A typical integr al over a cell face is of the for m, for p = 2, as an
example:
; s d-vuvads = i ; [B X X + B + B X Z ] ds ; 0.1.1.9)
m2 q=l m2q J J
wher e
B. . ( t) ar e the tensor components of B . for a face whose outwar d
J
nor mal points in the ith dir ection, i=x,y, or z.
A sample subdomain volume for subdomain s=l in figur e 3. 3 is:
V l = * ^i-' i-P %( yj' yj-l } %K-' W ( 3. 1. 1. 10)
8 8
A sample cell-face ar ea belonging to face p=2 and zone q=l in figur e 3. 3
is:
S m21
Equation 3. 1. 1. 9 is based on the fact that each cell face has a nor mal vector
that is alined with one of the car tesian-coor dinate dir ections. Note that B. .
is assumed to be spatially constant over the element q. The par tial
der ivatives ar e appr oximated by centr al differ ences acr oss each face. Thus,
for the face midway between x. and x. , denoted by p=2, the outwar d nor mal is
in the positive x-dir ection. An integr al over this cell face becomes:
4
wher e
J ( B-V) -ndS = I [B( <l)
m2 q=l
8u
S m2q+ g
q m2q
+ B ( q) S 0 ] ; ( 3. 1. 1. 12)
xz ^ 8z| q m2q *
9ul is the gr adient of u in the x-dir ection acr oss the p=2
9x i+ J g,j,k face at y , z fc ;
9uj is the gr adient o f u in the y-dir ection for the subface
3y| q in the qth element; and
9ul is the gr adient of u in the z-dir ection for the subface
3z| q in the qth element.
89
Now
wher e
u. . . is the value of u at node x. , y. f z, .
ik i' * ' k
The appr oximation for = depends on q. For example, for the element
dy
bounded by the planes at x. and x. -, y. and y. + 1 ; and z, and
denoted by p=2, q=4 in figur e 3. 3, we have:
9u| ~ i+ ,, ,,, , q . - -,,
<N I / -~ v* ? A J L x " J
8yl q=4 y - y
u. ^i . , = ^( u. ,. , . , + u. . . ) . ( 3. 1. 1. 15)
i+ ^,J ,k ^ i+ l,j,k y
wher e
Similar ly,
PU | A * 1' . i t J t KT J ____J -" * " ^! J i K / -i i
: r I / = . 1. 3. 1. 1.
9z| q=4 - - v
The advective-tr anspor t ter m is tr eated in a similar fashion, but it is
somewhat simpler . Fir st, we br eak it into a sum over the faces and zones:
6 4
J s ( Cu) -ndS = I I J s ( Cu) -ndS . ( 3. 1. 1. 17)
m p=l q=l mpq
90
A typical integr al over a cell face, p=2, is:
4
J s ( Cu) -ndS = I J s Cx udS ; ( 3. 1. 1. 18)
m2 q=l m2q
wher e
C is the vector component of C for a face whose outwar d nor mal points
in the x-dir ection.
Now if the integr al is appr oximated, for the same example face as above,
p=2, by:
4
J C udS = I C ( m,2,q) %( u + u ) S ; ( 3. 1. 1. 19)
m2 q=l 1 ^1 >J K ijJ jK mzq
wher e C ( m,2,q) is the value of C on the face p=2 in element q.
A A
This will lead to a centr al differ ence for the advective ter m of equation
3. 1. 1. 5. If, instead, the following appr oximation is used:
4
J C udS = I C ( m,2,q) u S for C > 0 ; ( 3. 1. 1. 20a)
m2 q=l X
or
^ Cx ( m,2, q ) u. S ) for G < 0 ; ( 3. 1. 1. 20b)
this will lead to an upstr eam differ ence for the advective ter m. Centr al
differ encing may pr oduce oscillations in the solution, wher eas upstr eam
91
differ encing cannot ( Pr ice and other s, 1966; Roache 1976, p. 161-165) . But
the penalty to eliminate oscillation r esulting fr om spatial differ encing is
the addition of ar tificial disper sion ( Roache, 1976, p. 64-66; Lantz, 1970) ,
which can be r egar ded as smear ing out of steep concentr ation or temper atur e
gr adients caused by the numer ical method r ather than the disper sive mixing
ter m.
An appr oximation has the tr anspor tive pr oper ty, if a distur bance in the
field of pr oper ty u, is advected only in the dir ection of the velocity.
Recall that C r epr esents the velocity in these equations. The centr al appr ox-
imation of equation 3. 1. 1. 19 does not have the tr anspor tive pr oper ty, wher eas
the upstr eam appr oximation of equations 3. 1. 1. 20a and 3. 1. 1. 20b does. How-
ever , not all upstr eam appr oximations have the tr anspor tive pr oper ty ( Roache,
1976, p. 69) . While the tr anspor tive pr oper ty is desir able on physical
gr ounds, the gr id spacing must be limited to avoid excessive ar tificial
disper sion caused by the numer ical method. The cr iter ia for avoidance will be
pr esented in a later section. The numer ical implementation of the heat- and
solute-tr anspor t simulator offer s the choice of centr al or upstr eam differ enc-
ing for the advective ter ms. If upstr eam differ encing is selected, the user
must deter mine the gr id spacing that limits numer ical disper sion to an
acceptable amount.
The sour ce ter m in equation 3. 1. 1. 5 that is linear ly pr opor tional to the
value of the dependent var iable, u, is aver aged thr oughout the cell volume to
obtain the finite-differ ence appr oximation. The mean-value theor em is used to
appr oximate the integr al, with x being the node-point location. The volume
integr al is split into the contr ibutions fr om the eight subdomains. Thus:
8
Du dV = u( xm ,t) I Jy D( s) dV ;
m s=l s
8
u. , ,_ I D V ; ( 3. 1. 1. 21b)
i,j,k _ 1 ms ms
S"* J .
92
wher e
D is the value of D in subdomain s of cell m.
ms
The sour ce ter m at the end of equation 3. 1. 1. 5 is assumed to be a line
sour ce in the z-dir ection of constant intensity, that fully penetr ates the
cell at x=x ; y=y . Discr etization is achieved by car r ying out the
S S
integr ation. Thus:
Jv E sm6( x-x s ) 6( y-y g ) dV = Em . ( 3. 1. 1. 22)
m
This shows that a line sour ce becomes distr ibuted thr oughout the cell volume,
and the pr ecise location is lost in the finite-differ ence equation.
Combining equations 3. 1. 1. 6 thr ough 3. 1. 1. 22 gives the finite-differ ence
appr oximation to equation 3. 1. 1. la for an inter ior node or cell. It is of the
for m:
u. ,. ,,,+ a* u. . , t ,+ 33 u. . ,. ,,
-l,j-l,k-l 2 i,j-l,k-l 3 i+ l,3-l,k-
+ a 4 u. 1 . . - + 35 u. . , 1 + ae
i-lk-l " ik-l b
+ a? u. , . ,, , . , + as u. . ,, , , + ao u.
7 -- 8 - 9
u. , . , i . -. + aoft u. . - i . , + aoi u
93
,k+ l
+ a Q . ( 3. 1. 1. 23)
It is impor tant to obser ve that the dependent var iable for each inter ior
node is r elated to 26 other nodal values of that var iable, thr ough the finite-
differ ence equation in space. The six near est neighbor s to a given node
appear in the ter ms with coefficients 35, an, ajs, ajs, aj7, and 823- The
centr al node is in the ter m with a 14 . All of the other ter ms r esult fr om the
cr oss-disper sive flux integr als of equations 3. 1. 1. 8 and 3. 1. 1. 9. Thus it
will be advantageous to r educe the bandwidth of the final finite-differ ence
equations by tr eating the cr oss-der ivative disper sive-flux ter ms in an
appr oximate manner . This will be cover ed in section 3. 2.
Boundar y cells with specified flux ar e handled similar ly to inter ior
cells. With the point-distr ibuted gr id, nodes will be located on boundar y
faces, edges, and cor ner s. The cells associated with these boundar y nodes
will not have all eight subdomains ( fig. 3. 5) . For example, a later al
boundar y cell will have only four subdomains, while a cor ner boundar y cell
will have only one. The volume integr ations over the cell ar e car r ied out as
befor e, with the appr opr iate r eduction in the number of subdomains. Flux-
boundar y conditions enter the finite-differ ence appr oximations thr ough the
sur face integr ations.
Consider a side node wher e par t of the r egional boundar y is an x-plane;
that is, the outwar d nor mal to the r egional-boundar y sur face points in the
positive x-dir ection. The associated half-cell for the node consists of four
subdomains shown in figur e 3. 5. The discr etization of equation 3. 1. 1. 5
pr oceeds as follows. The tempor al ter m for the r ate-of-change-of-u becomes:
a a' 4
5T J AudV = sr u. . . Z A V . ( 3. 1. 1. 24)
3t J V 3t i,j,k =1 ms ms
94
The disper sive- and advective-flux ter ms ar e still given by equations
3. 1. 1. 8 and 3. 1. 1. 17, but now one of the faces, denoted by p=2 in figur e 3. 5,
is a boundar y face for the r egion. Note that its outwar d nor mal points in the
positive x-dir ection. Using equation 3. 1. 1. Id for the flux-boundar y
condition, the integr al over this face becomes:
[fi' Vu-Cu]-ndS = - J _ J -ndS ; ( 3. 1. 1. 25a)
Sm2 S m2 ~
J xqS m2q ' ( 3. 1. 1. 25b)
wher e
J is the component of vector J in the x-dir ection in the qth
element.
Nor mally J is constant over the entir e cell face. Thus, the
specified-flux boundar y conditions has been incor por ated in the finite-
differ ence equation as a sour ce ter m.
The distr ibuted-sour ce and line-sour ce ter ms simply ar e adjusted to
account for the r educed cell volume. Thus equation 3. 1. 1. 22 is unchanged, but
equation 3. 1. 1. 21b becomes:
/ DudV S u. . . I D V . ( 3. 1. 1. 26)
Vm x ' J ' k s=l ms ms
95
_ NEIGHBOR
NODE
REGIONAL-BOUNDARY FACE
EXPLANATION
.31 LOCAL HALF-CELL-FACE NUM BER
LOCAL SUBDOM AIN-V OLUM E NUM BER
Figur e 3. 5. --Sketch of a boundar y node with its half-cell volume
showing the cell faces and the subdomain volumes.
96
In the flow equation, ther e is no advective ter m to cancel the
cor r esponding ter m in the specified-flux boundar y-condition equation. Inside
the r egion, this means C = 0; but some of the boundar y conditions have C 0.
Then equation 3. 1. 1. 9 takes the for m:
L ( -Vu) -ndS = J [( Cu) -n - J -n]dS ; ( 3. 1. 1. 27a)
m2 m2
which discr etizes to:
L ( -Vu) -ndS
m2
I [C u. . ,S - J S ] . ( 3. 1. 1. 27b)
q=1 x i,j,k q xq q
No centr al or upstr eam appr oximation for u is necessar y, because the
boundar y face contains the node point.
3. 1. 2 Cylindr ical Coor dinates
The discr etization of equation 3. 1. la in cylindr ical coor dinates is
analogous to what has just been pr esented. We make the assumption of
cylindr ical symmetr y, so no angular dependence exists. No line sour ce ter ms
can be pr esent so E=0. A cell volume becomes a r ing bounded by r . , and r . . i
and z, i and z, , , wher e r ^. . , is the r adius of the cell wall between r ^. and
K ^J K" ^J "*
( fig. 3. 4) .
An option is pr ovided for automatic placement of the r adial-gr id lines
between the inter ior and exter ior r adius. With this option the gr id lines ar e
spaced accor ding to:
r .
i
( 3. 1. 2. 1)
97
wher e
N is the number of gr id points ( lines) in the r adial dir ection;
N is the exter ior r adius ( m) ; and
r is the inter ior r adius ( m) .
This equation gives logar ithmic-node spacing in the r adial dir ection.
The cell boundar ies for the cylindr ical faces ar e chosen to be at the log-
ar ithmic mean r adii; for example:
" r i
T^-TJ ( 3. 1. 2. 2)
'
for both the automatic and user -specified r adial-gr id distr ibution. A loga-
r ithmic-gr id spacing will make the pr essur e dr op unifor m between adjacent gr id
points for steady r adial flow in a homogenous medium ( Aziz and Settar i, 1979,
p. 88) . The dischar ge flux at r . , matches the analytical solution under
IT ^
these conditions.
Each cell r ing is composed of four subdomain r ings ( shown in fig. 3. 5) .
Thus, the tempor al r ate-of- change of u in the cell is appr oximated by:
/ AudV s |r u. . Z A V ; ( 3. 1. 2. 3)
J V 8t ik , ms ms '
m s=l
wher e a sample subdomain volume is, for subdomain s=l:
V X = 71 ( r j - r * _^) \ ( z fc - z^) . ( 3. 1. 2. 4)
The sur face of cell m is composed for four faces, and each face belongs
to two elements. Each element in the z-dir ection may have differ ent por ous-
medium pr oper ties, but these pr oper ties must be constant in the r -dir ection.
98
Equation 3. 1. 1. 8 for the disper sive-flux ter m becomes:
4 2
( I-Vu) -ndS = Z Z J g
m p=l q=l mpq
( 3. 1. 2. 5)
and typical integr al over a face of a cell sur face, p=2, is
L ( B-Vu) -ndS = I L [B + B dS ;
J S 0 = - J S 0 r r 8r r z 3z *
m2 q=l m2q
( 3. 1. 2. 6a)
q=l
S m2q + B r z ( q) a^
8 ] . ( 3. 1. 2. 6b)
u
3r
Equation 3. 1. 1. 13, with r taking the place of x, is used to appr oximate
, and equations 3. 1. 1. 14 and 3. 1. 1. 15 ar e used to appr oximate 9u
Repr esentative cell face ar eas ar e, for the face p=l:
S = 271 r . j^Cz, - z, . ) ;
mn i-% k k-1
( 3. 1. 2. 7)
and, for the face p=3:
S = 7t( r ? - r
m 31 i ]
( 3. 1. 2. 8a)
99
= 7l( r 2 - r . 2 ) . ( 3. 1. 2. 8b)
The advective ter m is tr eated as in the car tesian-coor dinate case, with
appr opr iate r eduction in the number of faces and zones. Again, centr al or
upstr eam differ encing in space can be selected. The distr ibuted sour ce ter m
pr opor tional to u is also handled as in equations 3. 1. 1. 21a and 3. 1. 1. 21b with
appr opr iate r eduction in the number of subdomains fr om eight to four .
Finally, the finite-differ ence appr oximation to equation 3. 1. 1. la for
cylindr ical coor dinates with angular symmetr y takes the for m:
If ( aio ' u i,k ) = "i' Vi. k-1 + 32 ' u i,k-i + a3 ' u i+ i,k-i
+ a * ' U i,k+ l + a9 ' U i+ l,k+ r ( 3. 1. 2. 9)
Note that no a 0 ' ter m exists because annular -r ing sour ces nor mally ar e
not encounter ed. The ter ms a 2 ' , a 4 ' , a 6 ' , and a g ' ar e contr ibutions fr om the
closest neighbor s to the centr al node point appear ing in the 35' ter m. The
other ter ms ar ise fr om the cr oss-der ivative disper sive-flux integr als, and
they may be tr eated in an appr oximate fashion to r educe the matr ix-band
width. The specified-flux boundar y conditions ar e discr etized in the same
manner as for the car tesian-coor dinate system, with appr opr iate r eduction in
the number of subdomains and sur face faces.
3. 1. 3 Tempor al Discr etization
To appr oximate the time der ivative, two options ar e offer ed. The fir st
is center ed-in-time differ encing, commonly known as the Cr ank-Nicholson
method. The time der ivative is appr oximated by the finite differ ence:
100
/ m -vn+ 1 , m >. n
( a u ) - ( a )
m m / i i N
: ( 3. 1. 3. 1)
t tn+ l . n
wher e t is the time at level n.
n
The r ight-hand-side, F, of the equation concer ned is evaluated as
follows:
F ^( Fn+ + Fn ) ; ( 3. 1. 3. 2)
wher e
F is the spatial-differ ence function evaluated at time n.
The other option is backwar d-in-time differ encing, which has the for m:
F S Fn+ 1 ( 3. 1. 3. 3)
As with the advective spatial differ encing, centr al-in-time differ encing
has the potential for causing oscillations in the solution ( Pr ice and other s,
1966; Smith and other s, 1977) , wher eas backwar ds-in-time differ -encing does
not. However , backwar ds-in-time differ encing does intr oduce numer ical dis-
per sion that must be kept under contr ol by limiting the time-step size ( Lantz,
1970; Pr ice and other s, 1966; Smith and other s, 1977; Br iggs and Dixon, 1968) .
Equations 3. 1. 3. 1 thr ough 3. 1. 3. 3 for the time discr etization can be
combined into a gener al for m as:
101
f . f x
( a u ) - ( a u ) . ,
m m ^J L_ = eFn+ 1 + ( l-6) Fn ; ( 3. 1. 3. 4)
wher e 6=1 gives the fully implicit or backwar d-in-time ( BT) differ encing,
and 6 = \gives the Cr ank-Nicholson or center ed-in-time ( CT) differ encing.
The next step is to expr ess the differ ence equation in r esidual for m by
wr iting:
un+ 1 = un + 6u ; ( 3. 1. 3. 5)
wher e
6u is the tempor al change in u.
Equation 3. 1. 3. 5 is inser ted in equation 3. 1. 3. 4 and the following ex-
pansions of the tempor al-differ ence ter ms ar e used. These ar e consistent
differ encing expansions that cor r espond to the differ entials of pr oducts. For
ter ms of the for m ( a. u) we have:
i
( a. u) n+ 1 - ( a. u) n = a. n+ 1 6u + u1^ ; ( 3. 1. 3. 6)
for ter ms of the for m ( a. a. u) , we have:
f vn+ 1 , >. n n+ 1 n+ l x . n+ 1 n* . n n* , 0 - 0 . . N
( a. a. u) - ( a. a. u) = a. a. ou + a. u oa. + a. u oa . . ( 3. 1. 3. 7)
v ij' i J iJ i J J i
3. 1. 4 Finite-Differ ence Flow and Tr anspor t Equations
Combining equations 3. 1. 3. 4, 3. 1. 3. 6, and 3. 1. 3. 7 with 3. 1. 1. 23 or
3. 1. 2. 9, we obtain the for m of the gener al finite-differ ence equation for an
inter ior node. The r ather lar ge number of ter ms makes pr esentation of the
102
gener al equation impr actical. It is mor e instr uctive to pr esent the dis-
cr etized flow, and heat and solute- tr anspor t equations individually, showing
the x-dir ection ter ms only. The additional disper sive and convective ter ms
for the y and z-dir ections follow the same patter n as their counter par ts in
the x-dir ection.
The finite-differ ence appr oximation to the flow equation ( 2. 3. la) is, for
an inter ior node m:
c 32 6Tm + c 3t 6 m = erF . + %( 6P . + 1 - 6P . ) -
? - Pi -1 * Pi V ( X i - i -
n
P*
y and z dir ection differ ence ter ms; ( 3. 1. 4. la)
where
8
s 8 o
s =l r s =l
8
C 32 = tPA* e vmj/6t J (3.1.4.1c)
o j. 4 s nis
s =l
8
C 3i = [P 0P W ^ VmJ/6t J (3.1.4.Id)
U W _ > HID
s =l
103
9=
n ,
p. , 4
I k , S , ; ( 3. 1. 4. If)
' v
_. , , ,
F -L -\ n , ^ - mlq mlq '
p. j ( x. -x. ) q=l H H
r l-s s l 1-1 ^
wher e
C. . ar e the capacitance factor s ( var ious) ;
_. ar e the conductance ter ms for flow ( m-s) ; and
n
in is the volumetr ic sour ce flow r ate for cell m ( m 3 /s)
The flow-conductance factor s, T . , ( m 3 ) , ar e defined as:
^3. 1. 4. 2)
These factor s contain the spatial infor mation and ar e constants.
In equation 3. 1. 4. la, the sour ce-sink flow r ate has been made
semi-implicit in time by including a ter m that accounts for changes in flow
r ate with changes in cell pr essur e. It is semi-implicit, because only the
flow r ate that contr ibutes to the equation for cell m is tr eated implicitly.
The effect of a change in pr essur e in cell m on the sour ce-sink flow r ates for
other cells coupled to the cell thr ough a well bor e ar e not included; this
appr oach avoids enlar ging the bandwidth of the system equation matr ix,
equation 3. 6. la.
104
The finite-difference approximation to the heat-trans port equation
(2.3.1b) is , for an interior node, m:
+ c 21 6wm = erH. +!s (6T.+1-6T.) - er
-Tn1 - T (T n-T
J Hi-i i
- e s c,6 T... - 66s .^ C-T
Xl+% f l+3g Xl+^ fl
6S c.6 T. , + 66S . , c rT
Xl-ij f l-3g Xl-lj f1-
4. C ^T
,. i..i +5 . i c,. r.
f 1+Jg Xl-% f l
fT n + T n - T n - n
Hxy i+Jg ^
T fT n + T n - T n - T n
* V1
(Tn + T n - T n - n
Hxy i-% U
CT n + T n - T n - T n
Hxz i-Jg ui
105
8Qn
*n
where
c.T + 6 p* 6p T + 6Q c,6T
nr f m 3 ra m rar f m
6 ^ p* c,6p 6T
9p r f *m m
+ y and z direction dis pers ive, cros s -dis pers ive
and advective flux terms ; (3.1.4.3a)
8 8
C 23 = [p p Hn+ 1 I en V + p n+ 1 Ha+ 1 I a, V
^^ r o r p m . s s r m m , bs ms
s=l s=l
8
- T n L I ( p c ) a, V ]/6t ; ( 3. 1. 4. 3b)
m . * s s s bs ms
s=l
8 8
C 2 2 = [P c, Z e n V + I ( l-en ) ( p c ) V +
^^ f , s s , s K s s s ms
s=l s=l
8
p p_,Hn Z e n V ]/6t ; ( 3. 1. 4. 3c)
r o KT m . s ms '
s=l
8
C 2 i = [p P Hn I en V ]/6t ; ( 3. 1. 4. 3d)
1 K o r w m . s ms '
s=l
106
q=]
K
I ( l-e n ) K S 0 ]/( x. -x. ) ;
<1 sq m2q i+ l i
( 3. 1. 4. 3e)
t
I ( l-en ) K S , ]/( x. -x.
. a sa mla i i-l
q=l
( 3. 1. 4. 3f)
m2q '
( 3. 1. 4. 3g)
( pv ) n x I e u
X 1- * q=l q
( 3. 1. 4. 3h)
S m2q ' >
( 3. 1. 4. 31)
6S , = p? , 6v
H
I s n S ,
1 q mlq
( 3. 1. 4. 3J )
( 3. 1. 4. 3k)
107
4
u . . . = [ I e n Du ( 2,q) S 0 ]/( z, -z. ) ; ( 3. 1. 4. 3)
Hxz i+ * & _ 1 q Hxz ' ^ m2q k+ 1 k
H = H( T oH ) + c f ( T-T oH ) ; ( 3. 1. 4. 3m)
wher e T ar e the ther mal conductance ter ms ( W/ C) .
Hi
In equation 3. 1. 4. 3a, the same semi-implicit tr eatment of the sour ce-sink
flow r ate has been incor por ated as in equation 3. 1. 4. la.
The centr al-or upstr eam-weighted value for the var iables v , 6v , T and
6T is given by the gener al for m:
u. = ( l-o) u. + a u. + J ( 3. 1. 4. 4)
wher e
a is the spatial weighting coefficient.
Centr al weighting is obtained with a = ^; upstr eam weighting is obtained with
a = 0 for a positive v .
The finite-differ ence appr oximation to the solute-tr anspor t equation
( 2. 3. 1c) is, for an inter ior node, m:
108
C 13 6p m + C 12 6Tm + Cll 6wm = ers . + %( 6w. + 1 - 6w. )
- 06S .
,-. _ ~ . n t
+ 8S . 6w. + 6 6S . ,w.
_n n . _n n
S - J_1 W - J_1+ S.j W.
-
+ n n
W
( j_
Irj TW W W
Sxy i. -\
r n + n - n
Sxz i-\ lwi "
AW11 wn - 6A(wn+1 6M + if 6w )
mm m m m m
e
+ 6 5-5 6p 6( p* w* )
3p ^m K m
+ y and z dir ection disper sive, cr oss-disper sive and
advective-f lux ter ms; ( 3. 1. 4. 5a)
109
where
where
8 8
= [p P wn I K 11 V + pn L wn A I OL V ] /6t (3.1.4.5b)
LK o*p m , s s K m m - bs ms j/ v }
S I S l
; ( 3. 1. 4. 5C)
0
s = l
8
Cn = [p P wn + pn A] I K 11 V /6t ; (3.1.4.5d)
11 tr o*w m M n , s ms '
s=l
4 4 p n
r c . . . = [ I e n D 0 ( 2,q) S 0 + D I e n S 0 ] -^1 ; ( 3. 1. 4. 5e)
Si+ ^ L q=1 q Sxx v Hy m2q m j q m2q j x i+ 1 ~ Xi
4 4 p n
r o . ! = [ I e n D 0 ( l,q) S , + D I e n S , ] -^ ; ( 3. 1. 4. 5f)
Si-% . q Sxx v >H/ mlq m - q mlq j x. -x. . '
q=l ^ ^ q=l ^ ^ i 1-1
(3.1-4.5g)
8
M 11 = pn I if V ; (3.1.4.51)
m M n , s s '
s =l
+ 1 8
6M = pn I a, V 6p
m ^m - bs s rm
s =l
8
+ I (K 11 V )[p p 6p + p P T 6T + p p 6w ] ; (3.1.4.5J)
- s s K orp rm rorT m ^orw m J J
s =l ^
<= E s + (PbVs ' (3.1.4.5k)
n is the mass of fluid plus the effective additional fluid
m r
mass fr om sor ption in cell m at time level n ( kg) ;
T . ar e the conductance ter ms for solute tr anspor t ( kg/s) ; and
o i
1C is the augmented por osity factor for subdomain s( -) .
S
no
In equation 3. 1. 4. 5a, the same semi-implicit tr eatment of the sour ce-sink
flow r ate has been incor por ated as in equation 3. 1. 4. la. In equations
3. 1. 4. 1a-f, 3. 1. 4. 3a-, and 3. 1. 4. 5a-k, subscr ipts per taining to the y and z
dir ections have been omitted for clar ity, unless necessar y. The sour ce den-
sity, p* , temper atur e, T* , and mass fr action, W* , ar e specified functions of
time and sour ce location. When the sour ce-flow r ate is negative, so that it
becomes a sink, the density, temper atur e, and mass fr action become those of
the cell. In the abbr eviated subscr ipt notation, u and u. become identical
r ' mi
for a given var iable, u. Note that the cr oss-disper sive flux ter ms have been
evaluated explicitly, that is, at time n, to limit the number of elements in
the coefficient matr ix of the unknowns, A to a maximum of seven for each
equation. The coefficients 2* . , S. , and M. ar e evaluated at time n.
The pr eceding flow and tr anspor t equations ar e valid for confined flow.
The for ms of the capacitance ter ms that contain the por ous-medium bulk com-
pr essibility ar e based on a slightly compr essible por ous matr ix and a cell
volume that defor ms slightly in space. The coefficients C. . , and the cell
* J
facial ar eas S ar e modified for the case of unconfined flow, as will be
mpq
shown in section 3. 4. 6.
The per meability tensor in the flow equation is a diagonal matr ix in the
numer ical implementation, because the coor dinate dir ections ar e chosen to be
along the pr incipal dir ections of this tensor . These dir ections ar e assumed
not to change with position in the simulation r egion. The finite-element
discr etization technique must be used for the mor e gener al situation of
spatially var iable, anisotr opic, per meability dir ections.
In summar y, the pr oper ties and var iables that ar e spatially discr etized
on a cell-by-cell basis include pr essur e, temper atur e, solute-mass fr action,
density, viscosity, enthalpy, and specified fluxes. Por ous-matr ix pr oper ties
that ar e discr etized on an element-by-element or zonal basis include por osity,
per meability, ther mal conductivity, heat capacity, bulk compr essibility, bulk
density, equilibr ium-distr ibution coefficient, longitudinal disper sivity, and
tr ansver se disper sivity. Well-completion inter vals also ar e designated on a
zonal basis.
Ill
3. 1. 5 Numer ical Disper sion and Oscillation Cr iter ia
For guidance in selecting the spatial and tempor al discr etization method,
the following r esults have been obtained by Lantz ( 1970) , Roache ( 1976, p. 19,
48) , Smith and other s ( 1977) and Pr ice and other s ( 1966) , expr essing the
tr uncation er r or s that give r ise to numer ical disper sion and cr iter ia for
avoiding oscillations in the solution. They wer e der ived for the one-
dimensional for m of equation 3. 1. la with constant coefficients and no sour ce
ter ms; that is:
. 8u 8 2 u 8u f .
A * B ^ ' C " ( 3. 1. 5. 1)
Similar analyses can be per for med for the mor e gener al equation:
wher e B , C, D, and E ar e functions of x and t, and A is positive.
The tr uncation er r or s and oscillation cr iter ia for both equation for ms
ar e given in table 3. 1. The maximum values of A, B , and C should be used in
the var iable coefficient case, equation 3. 1. 5. 2. All of the methods ar e
stable in the sense that er r or s do not gr ow without bound. However , oscil-
lations in space and time may per sist without gr owth or decay. The oscil-
lation cr iter ion for the center ed-in-time differ encing was pr esented by Keller
( I960, p. 140) and Br iggs and Dixon ( 1968) . They ar e sufficient conditions;
thus, they may be conser vative. Alter nate conditions appear in Pr ice and
other s ( 1966) but they r equir e knowledge of the maximum or minimum eigenvalue
of the spatial-discr etization matr ix that cannot be expr essed analytically.
An impor tant thing to note fr om table 3. 1 is that it is possible for oscil-
lations in the solution to ar ise fr om both spatial and tempor al discr eti-
zation. For the flow equation with no advective ter m, oscillations fr om
tempor al discr etization ar e still possible. For the flow equation in
112
cylindr ical coor dinates, an advective-type ter m appear s so oscillations can
also be caused by spatial discr etization. If a sour ce ter m that depends on u
appear s in equation 3. 1. 5. 2, the oscillation cr iter ia for the center ed-in-time
discr etization ar e modified as shown.
When using the backwar ds-in-space ( upstr eam) or backwar d-in-time differ -
encing, one needs to check that the tr uncation-er r or ter ms that cause
numer ical disper sion do not become lar ge r elative to the physical-disper sion
coefficient. Mathematically, for a disper sion coefficient given by equation
2. 2. 6. 1. 2; one needs to adher e to the following cr iter ia:
- ; ( 3. 1. 5. 3)
2 L
and
C6t
aT ; ( 3. 1. 5. 4)
wher e
2 L
Ax = X. . - - x. ; and ( 3. 1. 5. 5a)
i+ l i '
6t = t n+ 1 - t n . ( 3. 1. 5. 5b)
Note that these r esults ar e fr om a one-dimensional analysis with constant
coefficients, but they give guidance for gr id and time-step selection. Table
3. 1 shows that, in the case of var iable coefficients, additional tr uncation-
er r or ter ms occur with backwar ds-in-time differ encing, that can give r ise to
numer ical-disper sion er r or s.
113
Table 3. 1. Tr uncation er r or s and oscillation cr iter ia for one-
dimensional par abolic equations
[BS, backwar d-in-space; BT, backwar d-in-time; CS, center ed-in-space;
CT, center ed-in-time;
u
xx
8u
lx " 8x
Discr etization
Method
Tr uncation
Er r or
Oscillation
Cr iter ion
Equation 3. 1. 5. 1
BS
BT
CS
CT
CAxu
X X
X X
C 2 Atu
2
0( Ax 2 )
0( At 2 )
Ax <
28
At < A
___
( Ax) 2 - B
Equation 3. 1. 5. 2
BS
BT
CAxu
2
C 2 Atu
X X
_ xx + B^A t u + BDu
2 t xx xx
+ 3B Cu + 2B 2 u
X X X X X X
CS
CT
0( Ax 2 )
0( At 2 )
Ax <
2B
At<MIN (
B_ D
Ax 2 " 2
/ D
or
At<
B _ D
Ax 2 " 2 '
114
3. 1. 6 Automatic Time-Step Algor ithm
Manual time-step selection can be difficult, when many sour ce ter ms and
boundar y conditions change consider ably with time. In gener al, the mor e
r apidly the conditions change, the smaller the time steps will need to be for
an accur ate solution. Ther efor e, the heat- and solute-tr anspor t simulator has
an automatic time-step option that uses an empir ical algor ithm ( INTERCOM?
Resour ce Development and Engineer ing, Inc. , 1976) . The user specifies the
maximum values of change in pr essur e, temper atur e, and mass fr action
consider ed acceptable as well as the maximum and minimum time step allowed.
Then, at the beginning of each time step, the following adjustments ar e made,
depending on the conditions:
X S
ou
if: |6u |>6u ; 6t = ^6t ( 1 + , ' "* * , ) ; ( 3. 1. 4. 1)
max max ' o |ou | '
other wise, if:
0<|6u | < 6u ; 6t = 6t ( 0. 2 + 0. 8 , A , ) ; ( 3. 1. 4. 2)
max max ' o ou
max
max
other wise, if:
6u = 0; 6t = 1. 56t ; ( 3. 1. 4. 3)
max ' o '
wher e
u is pr essur e, temper atur e, or mass fr action;
o
6u is the specified maximum change in u;
max * & '
6t is the new time step;
6t is the pr evious time step; and
|6u I is the absolute value of the maximum-calculated change in u over the
max
pr evious time step.
115
The new time step is selected to be the minimum of the thr ee that wer e
calculated on the basis of change in the pr essur e, temper atur e, and mass
fr action. The time step is constr ained to a user -specified r ange, and the
maximum incr ease in 6t is limited to a factor of 1. 5. This algor ithm tends to
incr ease the time step such that the maximum acceptable change in pr essur e,
temper atur e, or mass fr action is achieved as the simulation pr ogr esses. The
minimum r equir ed time step, set by the user , is maintained for the fir st two
steps after boundar y-condition changes occur or after the automatic time-step
algor ithm is invoked.
3. 1. 7 Discr etization Guidelines
No complete set of discr etization r ules exists that will guar antee an
accur ate solution discr etization with a minimum number of nodes and time
steps, even for the case of constant coefficients. However , the following
empir ical guidelines should be useful.
1. If using the backwar d-in-space or backwar d-in-time differ encing,
make some estimates of the tr uncation er r or , using par ameter
values at their limits expected for the simulation. Thus,
ver ify that the gr id-spacing and time-step selection do
not intr oduce excessive numer ical disper sion.
2. If using center ed-in-space and center ed-in-time differ encing,
pr int r esults ever y time step for a shor t simulation
per iod, 5-10 time steps. Examine the r esults for spatial
and tempor al oscillations that ar e caused by the time or
space discr etization being too coar se.
3. Check on spatial-discr etization er r or by r efining the mesh.
However , this often is impr actical for lar ge r egions. A
check on tempor al-discr etization er r or is r elatively easy to
make by r efining the time-step length for a shor t simulation.
116
4. At each change of boundar y condition or sour ce flow r ates, r educe the
time step until the abr upt changes have had time to pr opagate
into the r egion. The automatic time-step algor ithm does this.
5. To adequately r epr esent a shar p solute-concentr ation or temper a-
tur e fr ont, span it with at least 4-5 nodes. A lar ge number of
nodes may be r equir ed if a shar p fr ont moves thr ough much of the
r egion over the simulation time. Compr omises often will have
to be made. An advantage of the center ed-in-space differ encing
is that oscillations will r eveal when the gr id is too coar se
r elative to the gr adients of solute concentr ation or temper atur e.
6. Well flows that highly str ess the aquifer r equir e a small time
step after a change in flow r ate, to contr ol er r or s fr om explicit
flow-r ate allocation or explicit well-datum pr essur e calculation.
7. Sometimes, the global-balance summar y table will indicate that the
time step is too lar ge by exhibiting lar ge r esiduals, par ticular ly
if the density and viscosity var iations ar e lar ge.
8. To check for unusual r esults that could indicate discr etization
er r or , pr int out all of the r esults some of the time, and
some of the r esults all of the time.
3. 2 PROPERTY FUNCTIONS AND TRANSPORT COEFFICIENTS
Numer ical implementation of the fluid-density function is simply the
evaluation of equation 2. 2. 1. 1b or 2. 2. 1. 3a. Fluid viscosity is obtained by
evaluation of equation 2. 2. 2. 1 and equation 2. 2. 2. 2 if necessar y. The
enthalpy of pur e water at the selected r efer ence values of pr essur e and
temper atur e, H( p v t T TT O) is obtained by a two-step inter polation. Fir st, the
On On
enthalpy of satur ated fluid at the given temper atur e is calculated by linear
inter polation in the table of satur ated enthalpy as a function of temper atur e;
then, adjustment to the given pr essur e is made by bilinear inter polation in
117
the table of enthalpy deviation fr om satur ation as a function of pr essur e and
temper atur e. This pr ocedur e is given by equation 2. 2. 3. la. A sequential
sear ch is made for each inter polation, since the number of pr essur e or
temper atur e entr ies is 32 or less in both tables. Equation 2. 2. 3. 1c is used
for all subsequent fluid-enthalpy calculations. It is possible that
simulation of wide var iations in pr essur e and temper atur e could r equir e a
table look-up for all enthalpy calculations, and the algor ithm in the pr ogr am
code would need to be modified.
Figur e 3. 6. Sketch of velocity vector s used for the disper sion-
coefficient calculation for a given cell.
118
The hydr odynamic-disper sion coefficient is calculated by equation
2. 2. 6. 1. 1 with equations 2. 2. 6. 1. 2 and 2. 2. 6. 1. 3. A separ ate value of
D -( p>q) is associated with each element, q, of each cell face, p. Inter -
sij
stitial velocities ar e obtained fr om the pr essur e and elevation differ ences
acr oss the face for the velocities nor mal to the face. Velocities par allel to
the face ar e deter mined by aver aging velocities fr om each side of the face.
An x-face, with the y and z velocities inter polated to get the effective
values on the subface appear s in figur e 3. 6. Aver age values ar e used, since
the face lies midway between x. and x. ,,.
3 i i+ l
The ther mo-hydr odynamic-disper sion tensor is calculated by equations
2. 2. 6. 2. 1 and 2. 2. 6. 2. 2. The por osity and the ther mal conductivities ar e
defined by zones and the inter stitial velocities ar e obtained the same as for
the hydr odynamic disper sion.
Two methods ar e available in the HST3D simulator for computation of the
cr oss-der ivative disper sive-flux ter ms. The most r igor ous tr eatment of the
cr oss-der ivative ter ms involves explicit calculation. They ar e lagged one
iter ation in the solution cycle of the flow, heat, and solute equations. The
cr oss-der ivative disper sive fluxes ar e r ecalculated for each iter ation based
on the conditions existing at the end of the pr evious iter ation and then they
ar e incor por ated into the r ight-hand-side vector . Ther efor e at least two
iter ations in the solution cycle ar e r equir ed at each time step. This full
tr eatment r equir es stor age of the nine disper sion-coefficient ter ms for
ther mal and solute disper sion. An appr oximate empir ical tr eatment of the
cr oss-der ivative disper sion ter ms is available also, that consists of lumping
the cr oss-der ivative disper sion coefficients into the diagonal disper sion-
coefficient ter ms. The thr ee augmented disper sion coefficients for ther mal
and solute disper sion ar e the only coefficients stor ed, and extr a iter ations
ar e not r equir ed, because the cr oss-der ivative disper sive fluxes ar e not
computed.
119
3. 3 SOURCE OR SINK TERMS THE WELL MODEL
In the pr esent ver sion of the HST3D pr ogr am, only one well can exist in a
par ticular cell. Multiple wells in a cell must be r epr esented by an
equivalent single well, or the spatial gr id must be r efined to separ ate them.
This r estr iction includes wells that ar e located in the same ar eal cell that
ar e completed in differ ent ver tical inter vals.
Recall that a cell may contain up to four zones of differ ent por ous-media
pr oper ties over a given ar eal plane. If a well is completed in a cell with
multiple zones, the effective ambient per meability is taken to be that of the
lowest zone number . This is because no algor ithm pr esently exists to
calculate the effective ambient per meability for a well in ar eally
heter ogeneous por ous media.
3. 3. 1 The Well-Bor e Model
The volumetr ic flow r ate per unit length of well bor e is given by
equation 2. 4. 1. 1. Discr etization for a given cell, m, is achieved by choosing
the aver age pr essur e to be the cell pr essur e, and multiplying by the length of
well bor e in that cell. Since the well bor e is usually scr eened over the mor e
per meable zones of the for mation r egion, the scr eened inter vals ar e specified
by zones or sets of elements r ather than by cells. The upper and lower par ts
of a scr eened inter val will be one-half of the cell thickness in length,
unless the cell in question is an upper or a lower boundar y cell for the
r egion. Thus:
( Pw -Pm ) [W^i + W^l ( 3311)
w* " IV* )
120
In the case of an unconfined aquifer with a well scr eened thr ough the fr ee
sur face, the scr eened length, L-, is adjusted as the satur ated thickness
var ies in time.
wher e
L2 = * + ! ' Z P ; ( 3. 3. 1. Ic)
and wher e
Q 9 is the volumetr ic-flow r ate fr om the well to the aquifer in cell m
at well-bor e level ( m 3 /s) ;
p is the pr essur e at node m ( Pa) ;
p - is the pr essur e in the well bor e at elevation of node m ( Pa) ;
m( ) is the cell number associated with the well-bor e level H\
I-. . is the length of well bor e in the lower half of cell m( ) ( m) ;
and
L is the length of well bor e in the upper half of cell m( ) ( m) .
Equations 3. 3. 1. 1b and 3. 3. 1. 1c ar e valid for the z-coor dinate dir ected
ver tically upwar d.
For wells dr illed at an angle 6 to the ver tical:
w
s ( Zn -Zo. J
hi = cos 6 * ( 3. 3. 1. 2. )
W
L
2 cos 6
w
121
The well indices may be differ ent in the upper and lower halves of the
cell, because the por ous-medium zone boundar ies pass thr ough planes of node
points. The two-ter m sum in equation 3. 3. 1. la accounts for this. When the
cell is at the upper or lower boundar y of the r egion, or at the ends of the
scr eened inter val for the well, the appr opr iate ter m in equation 3. 3. 1. la
becomes zer o.
For notational convenience, we define:
wher e M is the well mobility defined by equation 2. 4. 1. 5.
Flow-r ate allocation by mobility is obtained by discr etizing equation
2. 4. 1. 5 to give:
; ( 3. 3. 1. 4)
wher e
J L is the index of the bottom level of the well scr een; and
J L is the index of the top level of the well scr een.
If the scr eened inter val is not continuous fr om J L to J L. , the length, L . is
set to zer o over the appr opr iate subinter vals. For an obser vation well, the
dependent var iable data in the aquifer ar e taken fr om the cell at location
V
122
Flow-r ate allocation by the pr oduct of mobility and pr essur e differ ence
is obtained by discr etization of equations 2. 4. 1. 9 using equation 2. 4. 1. 8. The
pr essur e at the well datum is given by ( Thomas, 1982, p. 156) :
*~*L
L
w a
wd ( 3. 3. 1. 5)
and the flow r ate fr om the well to the aquifer at each layer is given by:
0 0 - M 0 L 0 [p , + p g( z , - zj - p ] ; ( 3. 3. 1. 6)
T? w H ^wd Kwe wd & ^m
wher e z is the elevation of the well node at level & ( m) .
Similar expr essions wer e der ived by Bennett and other s ( 1982) for
constant-density fluids.
For simulations with a well completed in mor e than one layer , and
explicit calculation of the well-datum pr essur e, a lar ge well index or
mobility can cause computational instabilities ( Chapplear and Williamson,
1981) . A lar ge flow r ate will be allocated to a layer with lar ge mobility,
and the cell pr essur e can become near ly equal to the well-bor e pr essur e. This
will make the flow-r ate allocation small dur ing the next time step, and an
oscillation may develop. To avoid a sever e time-step limitation, a semi-
implicit, well flow-r ate allocation can be used. It is available as a
calculation option in the HST3D pr ogr am. Equation 3. 3. 1. 6 becomes:
= M 0 L 0 ( p n , + p n g( z ,-z 0 ) - p n ) - M 0 L 0 6p . ( 3. 3. 1. 7)
w H ^wd * w 6 wd ^m w A ^m
123
This gives an implicit coefficient that is included in the matr ix element
for node m in the finite-differ ence equations. Note that well-datum pr essur e
still is tr eated explicitly. This can put a r estr iction on the time step for
stability par ticular ly when the aquifer is being str essed heavily. Also the
total flow r ate in the well will not be maintained over the time step.
Ther efor e, iter ations ar e necessar y.
A fully implicit appr oach would eliminate the iter ations, but would
intr oduce additional coefficients in the flow equation for all the cells that
wer e communicating with the given well. The band-width of the finite-
differ ence flow equations, would be incr eased, thus making the two matr ix-
solution techniques, much mor e difficult to implement. However , Bennett and
other s ( 1982) employ the fully implicit appr oach with a compatible matr ix-
solution technique.
A compr omise algor ithm was developed star ting fr om equation 3. 3. 1. 5
expr essed as a well constr aint to maintain specified well-flow r ate:
M . L^p -
i * 7 v v f n
WA * X* Ul
M 0 L 0 6p' = 0.
w x , * wd
( 3. 3. 1. 8)
Equation 3. 3. 1. 8 is wr itten for each well in the r egion.
The matr ix r epr esentation of the flow- and well-constr aint equations being
solved simultaneously is bor der ed as shown by:
wher e
( 3. 3. 1. 9)
4 is the coefficient matr ix fr om the discr etized flow equation;
Hi is the coefficient matr ix linking the pr essur es in each of
the cells which communicate with a well;
H 2 is the coefficient matr ix linking the well-datum pr essur es to
the flow equation thr ough the sour ce ter m;
124
HS is the coefficient matr ix ( diagonal) for the well-datum pr essur es
in the well constr aint equation ( eq. 3. 3. 1. 8) ; and
bi is the vector of known quantities fr om the discr etized flow
equation.
The two equations ar e solved iter atively at each time step for 6p and 6p ,.
The well-datum pr essur es ar e lagged one iter ation in the solution of the flow
equations. The initial value for 6p , is taken to be 0. The iter ations ar e
ter minated when the maximum fr actional change in 6p , is less than 0. 001.
Usually, only two or thr ee iter ations ar e r equir ed for conver gence. This
algor ithm has the advantage that the spar se str uctur e of the matr ix A is
pr eser ved, so that the implemented matr ix-equation solver s can be employed.
At the fir st time step, equation 3. 3. 1. 4 is used to calculate the flow
r ates at each layer for each well. Equation 3. 3. 1. 6 is used ther eafter .
A r ever sal of flow between the well and the aquifer at any layer
communicating with a well is allowed. However , difficulties ar ise if ther e is
a r ever sal of flow within the well bor e. An algor ithm to compute a r ealistic
density pr ofile in the well bor e under flow-r ever sal conditions has not yet
been developed; ther efor e, the following algor ithm is cur r ently used in HST3D
to compute heat and solute flow r ates in a well bor e.
For a pr oduction well, heat and solute balance calculations ar e done fr om
the bottom to the top of the well-scr een inter val. If injection occur s at a
given layer , the density, temper atur e, and solute concentr ation injected ar e
based on the cur r ent values coming up the well bor e fr om below. Any fluid
flowing down the well bor e to that layer is neglected. Density, temper atur e,
and solute concentr ation values based on well-datum conditions ar e used if
ther e is no upwar d flow in the well bor e below the given injection layer .
This algor ithm is suitable for pr oducing wells which leak into the aquifer but
have net upwar d flow along the entir e well bor e. It may be a poor appr oxi-
mation if ther e ar e lar ge density, temper atur e, or solute concentr ation
var iations within the well and flow r ever sals occur in the well bor e.
125
For an injection well, no account is taken of the effect of pr oducing
layer s on the density, temper atur e, or solute concentr ation in the well bor e.
The conditions at the well-datum level ar e used for all injection layer s.
Clear ly, this appr oximation is valid only for injection wells with slight
invasion fr om pr oducing layer s and no flow r ever sals in the well bor e. A mor e
r ealistic algor ithm will r equir e a complex, iter ative calculation.
In the pr esent ver sion of the HST3D simulator , when a pr oduction or in-
jection well becomes inactive, by having its flow r ate set to zer o, no cir -
culation of fluid fr om one aquifer -discr etization layer to another is computed
Removing this r estr iction would r equir e the algor ithm, descr ibed pr eviously,
to handle flow r ever sals in the well bor e.
For the case of a single well in the cylindr ical-coor dinate system,
equation 2. 4. 1. 12, for the well bor e, is discr etized in space and time in the
same manner as the system flow equation. Flow- r ate allocation by mobility and
pr essur e gr adient or specified pr essur e at the well datum ar e the options
available. The augmented- flow equation 2. 4. 1. 13, is discr etized in space and
time in the manner that led to equation 3. 1. 4. la. At a node along the well
scr een below the top of the scr een, k<J L,, the equation is:
+ C 31 6wm =
( p k+ i - # +
( p k ' k
n f \
P i i s( z i ~ 2 i i)
$ wk-% k k-1
+ r -dir ection disper sive ter ms; ( 3. 3. 1. 10a)

126
wher e
v f ( z. . - - z,
w w k+ 1 k
( 3. 3. 1. 1Gb)
4nr 3
W ( 3. 3. 1. 10c)
v f ( z, - z,
w w k k-1
and wher e
T _ ar e the conductances for flow at the well bor e ( m-s) .
Wr
For the node at the top of the well-scr een inter val, k= & TT> the dis
cr etized, augmented flow equation ( 2. 4. 1. 13) becomes:
* c 32 6Tm + c 31 6wm = -
+ r -dir ection disper sive ter ms; ( 3. 3. 1. 11)
wher e
Q is the specified volumetr ic flow r ate of the well ( positive is
injection to the aquifer ) ( m 3 /s) .
In the case of specified pr essur e at the well datum, equation 3. 3. 1. 11
is r eplaced by:
= P MJ ( 3. 3. 1. 12)
127
The well-bor e velocity and fr iction factor ar e calculated explicitly at
the beginning of the time step. Since the fr iction factor is a weak function
of velocity, this causes no instabilities. Evaluating the well-conductance
factor s explicitly is consistent with the tr eatment of the aquifer -conductance
factor s.
3. 3. 2 The Well-Riser Model
The well-r iser calculation is done by numer ically solving equation
2. 4. 2. 11. These or dinar y differ ential equations ar e integr ated using the
midpoint method with r ational-function extr apolation, developed by Bulir sch
and Stoer ( 1966) and pr esented by Gear ( 1971, p. 96) .
The following algor ithm is applied to the well-r iser calculations:
- P r k + F( "r k' T r k' V ' ( 3. 3. 2. 1. )
= T r k + 6( "r k' T r k' V' ( 3. 3. 2. 1b)
, T* , A, + 2% ) ; ( 3. 3. 2. 1c)
j r j k 2 '
AO
T vj. 1 = T w + MG( p* , T* , H, + ~ ) ; ( 3. 3. 2. Id)
r k+ 1 r k ^r * r ' k 2 '
wher e
M = J L . , - , . ( 3. 3. 2. 1e)
Boundar y conditions ar e:
at k = 0 ; p . = p ; T . = T ; p = p (3.3.2.2a,b,c)
7 i v*ly * v ' *l^ * ' * V* ' V* //*
128
The pr essur e at the well datum used in evaluating equation 3. 3. 2. 2a for
pr oduction conditions is explicitly calculated at time plane n. Equations
3. 3. 2. 1a-d ar e integr ated over the length of the well r iser , L , yielding the
desir ed quantities p ( L ) and T ( L ) . The functions F and G ar e evaluated by
the r ight-hand-side of equation 2. 4. 2. 11 with the following equations used for
calculating density and velocity:
p = p + p P ( p -p ) - p^CT -T ) ; ( 3. 3. 2. 3a)
r r r r r r p r * r r r r T r r
P Q
' ( 3. 3. 2. 3b)
The midpoint method of integr ation is a second-or der method, which means that
the er r or in p ( L ) and T ( L ) decr eases as ( M) 2 . The extr apolation
pr ocedur e impr oves the accur acy of the numer ical integr ation by estimating
r esults for p ( L ) and T ( L ) that would be obtained if the step length, M,
wer e r educed to zer o. Pr essur e and temper atur e at the end of the well r iser
ar e expr essed by power -ser ies expansions as a function of step length along
the r iser :
wher e
P r ( L r ,M) = P r ( L r ) + 1 d M Z 1 ( 3. 3. 2. 4a)
i = 1 p
2i
= T ( L r ) + 1 dTi M ( 3. 3. 2. 4b)
i = 1
d . ar e the coefficients in the ser ies expansion for
pr essur e ( Pa/m) ; and ( 3. 3. 2. 4c)
d_. ar e the coefficients in the ser ies expansion for
temper atur e ( C/m) . ( 3. 3. 2. 4d)
129
Equations 3. 3. 2. 4a and 3. 3. 2. 4b can be wr itten in vector for m by
defining:
Vf T A0 ^
" " r'
y. =
i
d .
Pi
.V
P (L ,M )
rr r'
T (L ,M )
r r'
so that:
m
y( L ,M) = y( L ) + I y
i = 1
,2i
( 3. 3. 2. 5a)
( 3. 3. 2. 5b)
( 3. 3. 2. 6)
The r ight-hand-side of equation 3. 3. 2. 6 is appr oximated by a r ational
function, R , that is, a quotient of two polynomials. The coefficients of the
r ational function ar e deter mined so that:
,M. . ) ; j = 0,1. . . m ( 3. 3. 2. 7)
wher e
M . is the spatial-step length for the jth integr ation fr om 0 to L ( m) .
Then, the desir ed solution, V ( L) , is r elated to the appr oximating
r ational function by:
y( L ) = R ( L ,0)
- r ' m r *
( 3. 3. 2. 8)
The algor ithm is for med by defining J ( M) as the r ational appr oximation
which agr ees with y( L ,M) at M = M. , M. + . , . . . , A. + , wher e M. >M. ,
* jj j* " jj^
and defining fi j ( 0) = R* . Then the R^ give better appr oximations to Y( L ) as j
m m m r
and( or ) m incr ease. The extr apolation pr ocedur e is initiated by integr ating
equations ( 3. 3. 2. 1 a-d) for a sequence of step lengths, L/2, L/4, L/6, L/8,
. . . to obtain values for R , R 1 , R 2 , . . . . Values of R^ for incr easing j
o o o m
130
and m ar e calculated by the r ecur r ence r elation given in Gear , 1971, p. 95.
m k
The pr ocedur e is ter minated when two successive appr oximations, R. and
R, , ar e sufficiently close. The toler ance estimate for the fr actional
er r or can be set by the user with a default value of 10~ 3 .
Depending on the r ate of conver gence, the step size may be incr eased or
decr eased for successive well-r iser calculations. Sixth-or der polynomials ar e
the maximum or der used for the r ational appr oximation with a maximum of 10
differ ent step sizes.
3. 4 BOUNDARY CONDITIONS
All boundar y conditions ar e specified on a cell-by-cell r ather than on a
zone-by-zone basis. The default-boundar y condition is that of no disper sive
or advective flux thr ough the boundar y faces of the cell. For a cell with
thr ee boundar y faces, up to thr ee differ ent types of flux-boundar y conditions
can be applied, each to a differ ent face. For example, a specified flux, an
aquifer -influence function, and a leakage-boundar y condition could be applied
to the faces of a cor ner cell.
3. 4. 1 Specified Pr essur e, Temper atur e, and Solute-Mass Fr action
Specified-value boundar y conditions ar e incor por ated by r eplacing the
flow and tr anspor t equations for those nodes, by equations of the for m of
equation 3. 1. 1c defining the specified values. These nodes could be r emoved
fr om the set of simultaneous equations to be solved, by incor por ating the
known boundar y values into the r emaining equations; that has not been done in
the pr esent ver sion of the HST3D simulator . For boundar y conditions that
change discontinuously with time, the value at time t is taken to be the
limit of the value at t - 6t, as 6t -> 0; that is, the jump in the boundar y-
condition value takes place after the time of change. This means that the
effective value of a boundar y condition over a time inter val when a change
occur s is the aver age value under center ed-in-time differ encing and the later
value under backwar d-in-time differ encing.
131
It should be noted that an initial hydr ostatic-pr essur e boundar y condi-
tion over depth will not be maintained under conditions of var iable-density
flow. Specification of hydr ostatic-pr essur e boundar y conditions over depth
using a unifor m initial density can cause disconcer tingly lar ge ver tical flows
to occur , when r ealistic fluid compr essibility effects ar e incor por ated dur ing
the simulation. Even if the compr essibility is ver y small, the boundar y
pr essur e values need to be specified to four or five significant digits to
avoid ver tical flows caused by r oundoff er r or .
Since a specified-value boundar y condition r emoves the equation for the
cor r esponding var iable ( pr essur e, temper atur e, or mass fr action) fr om the set
to be solved, some constr aints do exist on what boundar y conditions can be
specified for a cell that has mor e than one boundar y face. For example, if
the pr essur e is specified, then the ability to specify a fluid flux, an
aquifer -influence function, or a leakage boundar y condition on the other
boundar y faces is lost.
3. 4. 2 Specified-Flux Boundar y Conditions
Discr etization of the flow equations and tr anspor t equations causes the
specified-flux boundar y conditions to be incor por ated as sour ce ter ms in the
finite-differ ence equations, as descr ibed by equation 3. 1. 1. 25a and b. The
specified fluxes ar e input as vector components at each of the r espective
boundar y faces. Thus they ar e descr ibed on a cell-face basis, not by zone
boundar y. Fluid fluxes ar e input as volume fluxes; heat fluxes ar e input as
ener gy fluxes; solute fluxes ar e input as mass fluxes.
Recall that a boundar y cell can have up to thr ee boundar y faces, each
with an outwar d nor mal vector pointing in one of the coor dinate dir ections.
The flux-vector components can specify flux only thr ough a face whose nor mal
is par allel to the vector component. Thus, the number of specified-flux
vector components must be less than or equal to the number of boundar y faces
for a given cell. If the nor mal and the vector component point in opposite
dir ections, flux is added to the boundar y cell; if they point in the same
dir ection, flux is withdr awn.
132
A per sistent numer ical er r or can ar ise in the case wher e only specified-
flux boundar y conditions ar e employed for the entir e r egion, because of the
occur ance of a zer o eigenvalue for the discr etized equation ( Mitchell, 1969,
p. 39-44) . Er r or s gener ated by discontinuous changes in the boundar y condi-
tions with time or by discontinuities between the initial conditions and the
boundar y conditions will per sist. If a specified-value boundar y condition or
flux-dependent-on-value boundar y condition is applied over some par t of the
boundar y, this pr oblem vanishes, because the zer o eigenvalue disappear s.
A one-dimensional analysis shows that the integr al for m of der ivation
used for the specified-flux boundar y conditions gives a discr etization er r or
of or der AtAx. Thus, the finite-differ ence equations ar e only fir st-or der
accur ate at the boundar y cells in ter ms of specified flux.
3. 4. 3 Leakage-Boundar y Conditions
Leakage-boundar y conditions ar e tr ansfor med into sour ce-sink ter ms in a

similar fashion to specified-flux conditions. They also ar e incor por ated on a
cell basis r ather than on a zone basis. Equations 2. 5. 3. 1. 1a-c and
2. 5. 3. 2. la-c, when applied on a discr ete gr id, become for boundar y cell, m:
- ( " + P ( 3. 4. 3. 1. )
Lm Lm
Z m ) /21 S BLm
~
U T b T BLm
Lm Lm
( 3. 4. 3. 1W
133
wher e
Q_ is the volumetr ic flow r ate at a leakage boundar y ( m 3 /s) ;
Qj, is the volumetr ic flow r ate at a r iver -leakage boundar y ( m 3 /s) ; and
S-_ is the par t of the boundar y cell sur face that is a leakage
cLiin
boundar y ( m 2 ) .
The leakage-flow r ate, of equation 3. 4. 3. la, has an explicit ter m for the
r ight-hand-side of the discr etized system-flow equation, 3. 1. 4. la, and an
implicit factor for the left-hand-side.
3. 4. 4 Aquifer -Influence-Function Boundar y Conditions
3. 4. 4. 1 Pot-Aquifer -Influence Function
The aquifer -influence-function boundar y conditions for a pot aquifer ar e
discr etized by wr iting equation 2. 5. 4. 1. 1 for each cell face over which the
pot-aquifer boundar y condition applies. Let ther e be M. pot-aquifer boundar y
A
condition cells. Then:
Q A = t v + e P ) -J E?5 V , m = 1, M A ; ( 3. 4. 4. 1. 1)
j( Vm be e^pe ot em' ' A '
wher e
6p
T Q
- is the r ate of pr essur e change at the boundar y of the inner
r egion for cell m ( Pa/s) ;
V is the volume of the outer -aquifer r egion that influences
em ie
boundar y cell m ( m 3 ) ; and
Q A is the volumetr ic flow r ate acr oss the boundar y face for cell
J nJ u
m between the inner - and outer -aquifer r egions; ( positive
is into the inner r egion) , ( m 3 /s) .
134
The volume of outer aquifer that influences boundar y cell m usually is
taken to be the per meability-weighted fr actional ar ea of the boundar y face:
V I k S A
e 1 mpq Ampq
V = r r -3^ 7 ' ( 3. 4. 4. 1. 2)
em M A n 4
A p
I I I k S A
111 mpq Ampq
m=l p=l q=l * H ^H
wher e
S. ia the ar ea of the aquifer -influence function boundar y face
for cell m, face p, sub domain q ( m 2 ) ; and
k is the per meability for cell m, face p, subdomain q ( m 2 ) .
This aquifer -influence-function flow r ate gives only an implicit
coefficient for the left-hand-side of the flow equation, 3. 1. 4. la.
3. 4. 4. 2 Tr ansient-Flow Aquifer -Influence Function
The tr ansient-flow, aquifer -influence function is discr etized by wr iting
equations 2. 5. 4. 2. 6a-b for each cell at which this boundar y condition applies.
Thus, a differ ent pr essur e histor y may occur at each boundar y node. The
aquifer -influence-function flow r ate must be suitably appor tioned among the
boundar y cell faces. The method used for HST3D is to make the fr action of the
total flow r ate that is appor tioned to a given boundar y cell the same as the
r atio of that boundar y-cell facial ar ea to the total boundar y facial ar ea
between the inner -and outer -aquifer r egions. For cases wher e the inner -
aquifer r egion is str ongly heter ogeneous, appor tionment by the pr oduct of
hydr aulic conductivity and facial ar ea, using equation 3. 4. 4. 1. 2, would be
mor e r ealistic. This would r equir e modification to the pr ogr am code.
The der ivation of the flow r ate given by equation 2. 5. 4. 2. 6a also was
based upon a unifor m pr essur e plus gr avitational potential over the appr oxi-
135
mating cylindr ical inter face. A finite-differ ence flow simulation in the
inner -aquifer r egion will yield a nonunifor m distr ibution of pr essur es at the
boundar y nodes, except in special cases. In the numer ical implementation of
this aquifer - influence- function calculation, the pr essur e at each inter facial
boundar y node is taken to be the value computed by the discr etized simulation
calculation. This intr oduces an additional appr oximation, because any later al
or ver tical flow in the outer -aquifer r egion, induced by the nonunifor m
pr essur e plus gr avitational potential distr ibution over the inter facial
boundar y, is neglected.
Another appr oximation used is that the boundar y between the inner - and
outer -aquifer r egions is r epr esented by a cylindr ical inter face ( fig. 2. 5a) ;
wher eas, the actual boundar y is a set of r ectangular faces for the finite-
differ ence discr etization in car tesian coor dinates of a thr ee-dimensional,
inner -aquifer r egion. In contr ast, a two-dimensional, cylindr ical gr idding
for the inner -aquifer r egion would have an exact cylindr ical boundar y. For a
car tesian-coor dinate system with the x-y axes hor izontal, the equivalent
r adius, r _ , for the appr oximate inter facial boundar y is calculated, so that
the r ectangular ar ea and the equivalent cir cular ar ea ar e the same; that is:
( 3. 4. 4. 2. 1)
Equation 3. 4. 4. 2. 1 will be a poor appr oximation for long, slender
r ectangular ar eas in the x-y plane. For boundar ies between the inner - and
outer -aquifer r egions that do not completely sur r ound the inner aquifer
later ally, the appor tionment factor YA > must contain an angle-of -influence
factor , f A . Then:
D
* = f* S A ( 3. 4. 4. 2. 2)
Am 6 Ampq ;
wher e
S
Ampq is the ar ea of the aquifer -influence function boundar y
face for cell m, face p, subdomain q ( m 2 ) ; and
f n is the angle-of-influence factor for the simulation r egion
D
136
This factor is the fr action of a full cir cle that the boundar y between
the inner - and outer -aquifer r egions subtends. For example, an outer -aquifer
r egion that sur r ounds half of the inner -aquifer simulation r egion ( fig. 2. 5b)
would have an angle-of-influence factor of \.
The Car ter -Tr acy appr oximation is used to avoid successive r ecomputation
of the convolution integr al that gives the flow r ate at the tr ansient aquifer -
influence-function boundar y. After discr etization of time, the expr ession for
the flow r ate acr oss the boundar y between the inner -aquifer r egion and the
outer -aquifer r egion is [Kipp ( 1986) ]:
27lk b
e e
M *
" " no U
m m dt
4.1 dPTT
p' n+1 - U
_ U dt
n+1
27lr?(a,
I be
w11
m
+ 6 P )b
e rpe e
+ 6p
rm
n+1 ,n
n+ 1
( 3. 4. 4. 2. 3)
The Car ter -Tr acy appr oximation is based on r epr esenting the continuous
flow r ate of equation 2. 5. 4. 2. 6a by a discontinuous sequence of constant flow
r ates so that the cumulative net inflow fr om the star t of the simulation to
the given time is the same for the convolution integr al and the cur r ent
constant-flow r ate. This appr oximation is exact for constant-flow r ates.
Ther efor e, slowly var ying flow r ates ar e mor e accur ately handled by the
Car ter -Tr acy appr oximation than r apidly var ying ones. The major disadvantage
of the Car ter -Tr acy appr oximation is the inaccur acy of the computation of the
discr etized flow r ate in the case wher e boundar y-flow r ates var y with time.
Effects on the computed-flow r ate appear as a significant time lag and
smoothing of tr ansients. Er r or s can be ser ious for boundar y-flow r ates whose
var iations ar e lar ge r elative to the aver age value.
Note that the computer stor age r equir ements for this calculation ar e only
the cumulative flow, W11 , the pr essur e at the end of the nth time step, p , and
137
the flow-r ate allocation factor , y. > f r eac h node on the boundar y between
the inner - and outer -aquifer r egions. The values of p ar e fr om the flow
simulation, so the additional stor age amounts to only two times the number of
AIF boundar y nodes.
Equation 3. 4. 4. 2. 3 is of the for m:
= Sl ( t' ) + a 2 ( t' ) 6p m ; ( 3. 4. 4. 2. 4)
wher e a, is the known flow r ate ter m added to the r ight-hand side of the
discr etized flow equation for node m; and a is the implicit ter m added to the
left-hand side factor .
The values of P ' ( t' ) and _U ar e obtained usually fr om tables by inter -
dt
polation. Values of the dimensionless pr essur e function in r esponse to a
unit-withdr awal flow r ate at the AIF boundar y have been tabulated by Van
Ever dingen and Hur st ( 1949) for the infinite cylindr ical r egion and for
r egions with a finite outer -boundar y r adius.
However , it is much mor e convenient to use the appr oximate analytical
r epr esentation developed by Fanchi ( 1985) . He employed linear r egr ession
analysis to obtain the following equation that appr oximates the Van Ever dingen
and Hur st ( 1949) aquifer influence functions with ver y small er r or s. In the
notation of this r epor t;
P ' ( O = b Q + J b. t' + /> 2 J fcn( t' ) + Z > 3 An ( t' ) ( 3. 4. 4. 2. 5)
Table 3. 2 adapted fr om Fanchi ( 1985) contains values of the b. coefficients
for sever al cases. The fir st line gives the coefficients for the analytical
appr oximation to equation 2. 5. 4. 2. 5b for the case of an infinite outer -aquifer
r egion. The subsequent lines ar e for var ious values of R for the case of a
finite outer -aquifer r egion with no flow at the exter ior boundar y, wher e R is
the r atio of exter ior to inter ior r adius for the outer -aquifer r egion.
138
As with the pr evious boundar y conditions, the heat- and solute-advective
tr anspor t r ates acr oss the AIF boundar y ar e calculated by multiplying the flow
r ate by the appr opr iate density, enthalpy, and mass-fr action values, depending
on the dir ection of flow.
Table 3. 2 Coefficients for the analytical appr oximations to the Van
Ever dingen and Hur st aquifer -influence functions
R
00
1. 5
2. 0
3. 0
4. 0
5. 0
6. 0
8. 0
10. 0
-0. 82092
-0. 10371
-0. 30210
-0. 51243
-0. 63656
-0. 65106
-0. 63367
-0. 40132
-0. 14386
3. 68X10' 4
-1. 66657
-0. 68178
-0. 29317
-0. 16101
-0. 10414
-0. 06940
-0. 04104
-0. 02649
-0. 28908
0. 04579
0. 01599
-0. 01534
-0. 15812
-0. 30953
-0. 41750
-0. 69592
-0. 89646
-0. 02882
0. 01023
0. 01356
0. 06732
0. 09104
0. 11258
0. 11137
0. 14350
0. 15502
3. 4. 5 Heat-Conduction Boundar y Condition
The heat-conduction boundar y condition is a flux-type boundar y condition,
with the heat flux dependent on the ther mal par ameter s and the ther mal histor y
at the boundar y, and in the conducting medium, which lies outside the simu-
lation r egion. Equation 2. 5. 5. 7 gives the heat flux that is applied on a cell
basis to the sour ce ter m in the heat-tr anspor t equation. Finite-differ ence
appr oximations to equations 2. 5. 5. 3a-c and 2. 5. 5. 4a-c ar e solved at each time
step for each heat-conduction, boundar y-condition cell. Centr al-differ encing
in time is used giving a tr idiagonal-matr ix equation to be solved numer ically.
The user specifies the spatial mesh extending out fr om the boundar y into the
conducting medium. Up to 10 nodes ar e allowed with var iable spacing. The
139
fir st node must be on the boundar y. The Thomas algor ithm ( Var ga, 1962,
p. 195) is used to obtain the numer ical solutions for T and T,,. Then the
heat flux for cell m is given by:
em
T (z 0) - T (z J TT7 (z 0 ) - T T7 (z n )
e n2 e nl U v n2 U nl
Z n2 - Z nl Z n2 - Z nl
L S - ; ( 3. 4. 5. 1)
Bm BHCm'
where
z - and z 2 ar e the fir st two nodes moving in the outwar d nor mal
dir ection fr om boundar y cell m ( m) .
Node z - is coincident with the boundar y node of the simulation r egion,
so the boundar y temper atur e is:
T Bm = T m . ( 3. 4. 5. 2)
Equation 3. 4. 5. 1 is of the for m:
Q = a t ( t) + a 2 ( t) 6T ; ( 3. 4. 5. 3)
nL>m m
wher e the a^( t) ter m goes into the sour ce ter m for the cell heat-tr anspor t
equation, and the a( t) ter m goes into the ther mal-coefficient matr ix for
cell m. An initial temper atur e pr ofile can be specified for the
heat-conduction r egion. However , the same pr ofile is used for all cells with a
heat-conduction boundar y condition.
3. 4. 6 Unconfined-Aquifer , Fr ee-Sur face Boundar y Condition
The unconfined-aquifer , fr ee-sur face boundar y condition is implemented by
modifying the pr essur e-coefficient ter ms in the discr etized equations for flow
and solute-tr anspor t, and adjusting the fluid volume or satur ated thickness of
i
140
the upper most layer of cells in the simulation r egion. A fr ee sur face is not
allowed when the heat-tr anspor t equation is being solved, because no
satisfactor y method has been developed to handle the conductive-heat flux
thr ough the fr ee-sur face boundar y that moves with time thr ough the unsatur ated
por ous medium.
The location of the fr ee sur face within an upper -boundar y cell is estab-
lished by linear ly extr apolating the nodal pr essur e to the elevation of zer o
( atmospher ic) pr essur e, using the fluid density in that cell. The fr action of
the cell thickness that is satur ated is given by:
p
~ >> * ( 3. 4. 6. 1)
wher e
-, is the fr action of the cell thickness that is satur ated ( -) ; and
J b b
p is the pr essur e at node m ( Pa) ;
Z N is the elevation of the upper boundar y ( m) ; and
w - is the elevation of the next layer of nodes down fr om the upper
boundar y ( m) .
This equation is valid for coor dinate systems with the z-axis pointing
ver tically upwar d. Remember that the pr essur e value is r elative to atmos-
pher ic pr essur e, so that atmospher ic pr essur e does not appear explicitly in
equation 3. 4. 6. 1. This fr action is allowed to r ange fr om zer o to two; that
is, the fr ee sur face is allowed to r ise above the upper boundar y of the
simulation r egion to a distance that is equal to the upper -layer half-cell
thickness. This r ise is effectively the same as using full cells in the
ver tical dir ection for the upper layer when a fr ee-sur face boundar y condition
is being used. The extr a cell height allows for a gr eater var iation of the
fr ee sur face than is possible with the nor mal cell height in the upper layer .
When designing the gr id for a fr ee-sur face boundar y pr oblem, the upper -
most layer of cells must be made thick enough to accommodate the maximum
141
var iations in the fr ee-sur face location. With the pr esent algor ithm, the fr ee
sur face may not dr op below the lower boundar y of the upper most layer of cells.
No conver sion to confined flow conditions is made if it does r ise above the
extended upper boundar y. These r estr ictions can be bur densome if a lar ge
dr awdown cone is cr eated by a well pumping an unconfined aquifer , because the
upper most layer of cells may need to be so thick that ver tical gr adients ar e
r epr esented poor ly. The pr esent ver sion of the HST3D pr ogr am is suitable for
simulation of only modest dr awdowns r elative to aquifer thickness for uncon-
fined conditions.
If desir ed by the user , a message may be pr inted when the fr ee sur face
r ises above the extended upper boundar y of the r egion or falls below the
bottom of the upper most layer of cells, or cells in a lower layer become
par tially satur ated.
To obtain the appr opr iate coefficients for the flow equation ( 3. 1. 4. la)
at the fr ee-sur face boundar y cells, we evaluate the ter ms of equation 3. 1. 1. 8,
this time, including the satur ation fr action of equation 3. 4. 6. 1, using
equation 3. 1. 3. 5, and assuming that the por osity is constant, the fluid
compr essibility is zer o and isother mal conditions exist, to obtain:
8
C 33 = t I e s V s img( zNz - zNz -l ) 6tl ' ( 3. 4. 6. 2a)
s=l
and the coefficient CQ I r emains unchanged fr om equation 3. 1. 4. Id.
Using the same pr ocedur e as for equations 3. 4. 6. 2a and 3. 4. 6. 2b, the
cor r esponding ter ms for the solute-tr anspor t equation ( 3. 1. 4. 4a) ar e:
Cn = I ( e + pjO V [p n+ 1 f + 1 + wn p P ]/6t ; ( 3. 4. 6. 3a)
11 , s Kb d s s Km Fs m K o^w
s=l
142
and
8 wn
: Z ' VPbVs V s * -'* - - ^ ]/6t ' ( 3. 4. 6. 3b)
_ i 9 LI u a a
S=l
Additional ter ms ar ise fr om the sour ce-sink ter m in the solute equation
that ar e functions of solute-mass fr action. They for m par t of the GH and Cj. 3
coefficients. It has also been assumed that all of the solute in a cell is
either in the fluid phase or is sor bed on the satur ated par t of the por ous
medium. No account is taken of solute that might sor b onto the por ous medium
and be left behind, when the fr ee sur face falls. This simplification is
consistent with this appr oximate tr eatment of a fr ee-sur face boundar y con-
dition. The other ter ms in the flow and tr anspor t equations have the sat-
ur ated fr action par ameter included, as necessar y, for the cell facial-ar ea
ter ms involving the x and y dir ections. No additional contr ibutions to the
C. . ter ms occur , because the disper sive and advective coefficients ar e
1J n
evaluated at time t only.
The case of a fr ee-sur face boundar y with accr etion of fluid by infil-
tr ation is also handled in an appr oximate fashion. The fluid flux is speci-
fied at the upper boundar y of the cell, and the associated temper atur e and
mass fr action deter mine the amount of heat and solute that enter thr ough the
fr ee sur face.
3. 5 INITIAL CONDITIONS
The numer ical implementation of the initial conditions is str aight-
for war d. Values of pr essur e, temper atur e and mass fr action ar e set to the
initial value distr ibutions for each node in the simulation r egion given in
the for m of equation 3. 1. 1b, that is:
at t=0, u. . . = u ,. , . ( 3. 5. 1)
143
The specified distr ibutions can var y on a node-by-node basis or be zones of
constant conditions. Available options for the initial pr essur e distr ibution
include hydr ostatic equilibr ium, a water -table sur face, or a pr essur e field
specified node by node. The water -table sur face is specified for the upper
layer of cells only. These initial distr ibutions ar e based on the initial
temper atur e and solute-mass fr action distr ibutions.
The hydr ostatic-equilibr ium pr essur e distr ibution takes the fluid com-
pr essibility into account. The calculation pr oceeds fr om the bottom of the
r egion upwar d or fr om the top of the r egion downwar d depending on the
elevation of the specified initial pr essur e.
The water -table elevation sur face is specified for the upper layer of
nodes only. Hydr ostatic equilibr ium is assumed to compute the pr essur e
distr ibution elsewher e in the simulation r egion. When specifying the initial
pr essur e field on a node-by-node basis, it is per missible to include nodes
that ar e outside the simulation r egion. This is for ease of data input by
r ectangular zones or by ascending node number .
3. 6 EQUATION SOLUTION
Equations 3. 1. 4. la, 3. 1. 4. 2a and 3. 1. 4. 4a can be wr itten in matr ix for m
as:
C 12 C 13
C 21 C 22 C 23
6w
m
6T
m
6p
m
EH E 13
. 0 E23 E2 3
0 0 E 33
6w
m
6T
m
( 3. 6. la)
( 3. 6. 1b)
R<
144
wher e
E. . ar e the coefficient vector s in the discr etized equations;
-ij
6p is the change in pr essur e for node m ( Pa) ;
6p is the change-in-pr essur e vector for node m ( Pa) ;
6T is the change in temper atur e for node m ( C) ;
6T is the change-in-temper atur e vector for node m ( C) ;
6w is the change in mass fr action for node m ( -) ;
6w is the change-in-mass-fr action vector for node m ( -) ; and
F. ar e the known ter ms at time n in the discr etized system equations.
The vector s of the changes in the dependent var iables contain the values
for each node connected to node m plus node m itself. The E vector s in
equation 3. 6. la have seven components each that cor r espond to node m and its
six neighbor s in the thr ee coor dinate dir ections. The known ter ms F. ar e those
that do not contain 6w for i=l, 6T for i=2, or 6p for i=3. The ter ms E. and
~ ~ "i
F. can be functions of pr essur e, temper atur e, and mass fr action at time n
which gives explicit linking of the thr ee equations. Implicit linking is
thr ough the matr ix on the left-hand side. The equations ar e wr itten in
r ever se or der to what has been done pr eviously, with 1 r efer r ing to the
solute-tr anspor t equation, 2 r efer r ing to the heat-tr anspor t equation, and
3 r efer r ing to the flow equation. Equation 3. 6. 1b is wr itten for each node
in the simulation r egion, giving a set of 3M simultaneous equations to be
solved for the unknown vector s, 6p, 6T and 6w, wher e M is the total number
of nodes in the r egion.
3. 6. 1 Modification of the Flow and Tr anspor t Equations
To avoid stor ing a 3M x 3M matr ix and vector s of length 3M, a sequential
solution scheme has been developed by Coats and other s ( 1974) and was used by
INTERCOM? Resour ce and Development and Engineer ing, Inc. ( 1976) . This
algor ithm consists of solving a modified flow equation then a modified
heat-tr anspor t equation, then the solute-tr anspor t equation in tur n for each
time step. The modified equations ar e obtained by a par tial Gauss r eduction
145
of equation 3. 6. 1b tr ansfor ming the capacitance matr ix, , into upper -
tr iangular for m. Thus we have:
wher e
12
0 C22 ^23
0 0 C 33'
6w
m
6T
m
6p
r m
=
"l 0 o"
C 24 1 0
C 34 C 35 1
" r
R 2
R3
C 12 C 2 i
( 3. 6. 1. la)
23= ^
C 13 C 21
23
11
( 3. 6. 1. Id)
C = .
34
- C 12 C 2 i) *
( 3. 6. 1. If)
r -
35 C 2 2Cn - C 12 C 21
3. 6. 2 Sequent i al Solut i on
The finite-differ ence appr oximations ( equation 3. 6. 1. la) to the gr ound-
water flow, heat tr anspor t, and solute tr anspor t equations ar e solved se-
quentially. Fir st, the flow equations ar e solved for the pr essur es. Then the
146
pr essur es ar e used to update the coefficients in the heat equations and back
substitute for the 6p ter ms on the left-hand side. Second, the heat equations
ar e solved for the temper atur es. The temper atur es and pr essur es ar e used in
the solute equation to update the coefficients and to back substitute for the
6p and 6T ter ms on the left-hand side. Finally the solute equations ar e
solved for the mass fr actions, which completes an iter ation. Thus only M
equations at one time ar e being solved with a coefficient matr ix that is M x M
in size. M is the total number of active nodes in the simulation r egion.
Actually the stor age r equir ement is r educed by taking advantage of the matr ix
spar sity as will be descr ibed later . The solution cycle is r epeated until
conver gence is achieved, that is, when the fr actional change in fluid density
in each cell is less than a toler ance value. The default value is 0. 001
fr actional change in density. Since changes in both temper atur e and mass
fr action cause changes in density, a secondar y toler ance cr iter ion is set to
deter mine whether the heat equation or the solute equation or both equations
must be solved again. The secondar y toler ance is 0. 0005 fr actional change in
density. If the maximum density change due to temper atur e changes after
solution of the heat equation or due to mass-fr action changes after solution
of the solute equation is less than the secondar y toler ance, then that equation
is excluded fr om the iter ative cycle for the r emainder of the calculations for
that time step. However , a final solution of the excluded equation is per -
for med after conver gence of the iter ative cycle for the two r emaining equa-
tions. In pr actice, conver gence is usually achieved within thr ee iter ations
for a given time step. Lack of conver gence may indicate that the time step is
too lar ge.
Equation 3. 6. 1. la is tr ansfor med into:
A 6u = b ; ( 3. 6. 2. la)
wher e
6u =
6w
6T
6P-J
( 3. 6. 2. 1b)
147
by shifting all the ter ms on the r ight-hand side that contain 6p, 6T or 6w to
the left-hand side. Equation 3. 6. 2. la is a linear -matr ix equation for the
r egion that can be solved using techniques to be descr ibed in section 3. 7.
3. 7 MATRIX SOLVERS
The linear ized flow and tr anspor t finite-differ ence equations ar e solved
in tur n by one of the solution algor ithms for linear , spar se-matr ix equations.
For the pr esent ver sion of the simulator , two such algor ithms ar e available.
One is a dir ect equation solver that uses Gauss elimination, after r eor der ing
the equations for a savings in computation time and computer -stor age r equir e-
ments. Alter nating diagonal planes ar e used for the r eor der ing. This method
is r efer r ed to as the D4 solution technique; it was developed by Pr ice and
Coats ( 1974) .
The other spar se-matr ix equation solver uses the two-line, successive-
over r elaxation method. This is one of a class of block-iter ative methods
descr ibed by Var ga ( 1962, p. 199-200) . In this solver , two lines of nodes
along a selected coor dinate dir ection ar e solved together by dir ect elimin-
ation. One iter ation sweep consists of solving for the nodal values for each
pair of lines, plus the odd left-over line, if necessar y. Over r elaxation is
used to speed conver gence, and the optimum over r elaxation factor is estimated,
using the eigenvalue estimation technique of Var ga ( 1962, p. 284-288) at the
beginning, and then, ever y n time steps, as specified by the user . In the
pr ocess of estimating the optimum-over r elaxation factor , the solution is
tested in all thr ee coor dinate dir ections, and the dir ection with the best-
conditioned iter ative matr ix is selected. It may be differ ent for each of the
thr ee equations.
The for m of the equations to be solved is the same as equation 3. 6. 2. la,
but now the matr ix A is a sub-matr ix of the or iginal one, containing the
coefficients of only the flow, or heat tr anspor t, or solute tr anspor t
equations. Matr ix A has the banded str uctur e under the or iginal nodal
number ing scheme, wher e the index i is incr emented fir st; the index j is
148
incr emented second; and the index k is incr emented thir d. Figur e 3. 7 shows
the str uctur e of the matr ix A, with the bandwidths given by N N and N wher e
-* e J x y z
N. is the number of nodes in the ith dir ection. The r ectangular pr ism of
nodes also is shown in figur e 3. 7, which encompases the entir e simulation
r egion.
3. 7. 1 The Alter nating Diagonal, D4, Dir ect-Equation Solver
The alter nating diagonal r eor der ing scheme was developed by Pr ice and
Coats ( 1974) . In thr ee dimensions, the equations ar e gr ouped by diagonal
planes of nodes. A plane is defined by a fixed sum of the nodal subscr ipts,
designated by the index, m, so:
i+ j + k=m; m=3,4. . . , M ; ( 3. 7. 1. la)
wher e M = N + N + N
x y z
If M is even, then the or der of plane-index selection for r eor der ing of the
node number s should be m = 3,5,7,. . . M-1,4,6,8. . . M. If M is odd, then the
or der should be m = 3,5,7,. . . M,4,6,8,. . . M-l. For each plane index, m, the
points should be number ed in or der of decr easing k, decr easing j, and in-
cr easing i, assuming N >N >N . Any excluded cells ar e skipped dur ing the node
a y z
r enumber ing. The matr ix A under D4 or der ing takes the for m shown in
figur e 3. 8. This matr ix can be par titioned as shown, so
~4i
4a
^r
44
6uj
6U2
ki" "
b2
( 3. 7. 1. 2)
149
1
2
3
4


Nx + 1
.
NX NY + 1


.
NX NYNZ
XX X X
XXX X X
X X ' .
"... x
' . x
'.'.'. x
X ' . X
x . ' . x
x ' .
x '.'.'.
'.XX
X X XXX
X X XX
M ATRIX STRUCTURE
RECTANGULAR PRISM OF NODES
Figur e 3. 7. Sketch of the matr ix str uctur e and the r ectangular pr ism of
nodes of the flow or heat-tr anspor t, or solute-tr anspor t equation
in finite-differ ence for m.
150
XX XX
XXX ' X
X * . ' .
' . ' . x
x t
' . ' . x
x xxx
_____ ' . I xx xx
X X I X X
xxx
X ' .
' . . x
x t xxx
XX XX
Figure 3.8. Sketch of the matrix s tructure with the D4 alternating-
diagonal-plane, node-renumbering s cheme.
where
Ai and & 4 ar e diagonal and Aa and As ar e spar se matr ices
For war d elimination gives:
42
( 3. 7. 1. 3)
6U
151
wher e
44' is a band matr ix with a maximum bandwidth which is the same as for
the or iginal matr ix A-
The solution for 6u is obtained by standar d Gaussian elimination. Back
substitution is used to compute 6u^ by:
6m = Ai 1 b t - Ai^& i* . ( 3. 7. 1. 4)
The wor k r equir ed with the D4 r eor der ing is fr om 17 to 50 per cent, and the
stor age is fr om 33 to 50 per cent of that using standar d or der ing. When the
D4 or der ing is selected with dir ect Gaussian elimination, the r enumber ing is
entir ely tr anspar ent to the user . The stor age r equir ement for the A4 matr ix
is minimized by employing var iable bandwidth stor age ( J ennings , 1977, p. 97) .
The matr ix is stor ed by r ows, with the length of each r ow being sufficient to
accommodate the fill-in that occur s dur ing elimination. Two pointer ar r ays
ar e necessar y: one that contains the indices of the diagonal elements, and the
other that gives the bandwidth to the r ight of the diagonal. The next r ow
begins in the location just after that specified by the diagonal-element
location, plus the r ight-side bandwidth.
3. 7. 2 The Two-Line, Successive-Over r elaxation Technique
This iter ative matr ix-equation solution technique, abbr eviated L2SOR, is
a block successive-over r elaxation algor ithm as descr ibed by Var ga ( 1962, sec.
6. 4) or J ennings ( 1977, p. 202) . Equation 3. 6. 2. la for only the flow or heat
tr anspor t or solute tr anspor t equation may be wr itten with a par titioned A
matr ix ( fig. 3. 9) as:
152
fil Si
L2 2 M
\\\11T .
\ \ L-l
( 3. 7. 2. 1)
wher e the spar se submatr ices P, ar e penta-diagonal and the submatr ices L, and
II, ar e diagonal ( fig. 3. 9) . Ther e ar e L pair s of mesh lines with the last set
K
containing only the odd r emaining line, if one exists. These matr ices ar e of
size 2N X 2N , wher e the nodes have been number ed in the nor mal way. and the
x x ' J '
two lines have been selected to be in the x-dir ection. Some r ear r angement
would be necessar y, if the y or z-dir ections wer e selected, but the basic
str uctur e would be the same. Then the iter ative technique is expr essed by the
following equations:
[P.* + ufc.] 6u. V+1= [-u> U + (l-u> )pJ6u V+ u> b ; = 1, 2...L ; (3.7.2.2)
X> X> X> X, X, Xr Xr
where
V is the iter ation counter ; and
U) is the over r elaxation factor .
Dir ect elimination is used to solve equation 3. 7. 2. 2, after a r enumber ing
is per for med tr ansver se to the dir ection of the two-lines. This r enumber ing
compr esses the bandwidth so no fill-in occur s. The iter ations could be
ter minated when a vector -differ ence nor m is less than a specified toler ance
( J ennings, 1977, p. 184) . That is, when:
153
x j x
. " " J
E LINE OF NODES
TWO LINES OF NODES
x x
X
x
fe2 j- U2
Figur e 3. 9 Sketch of the matr ix str uctur e with the two-line, successive-
over r elaxation, node-r enumber ing scheme.
max
m
x x
ou - ou
m m
6u
v+ 1
m=
( 3. 7. 2. 3)
m
wher e
specified toler ance; and
m is the node number .
An alter nate ter mination cr iter ion is fr om Remson and other s ( 1971,
p. 185) . Pr oper ties of the iter ation matr ix ar e taken into account by
ter minating the iter ation when:
ur
- x
ou - ou
m m <
ur 6u
i o M
; m = 1, 2. . . M ; ( 3. 7. 2. 4a)
m
wher e
R( L ) is the spectr al r adius of the SOR iter ation matr ix.
154
Now fr om Var ga ( 1962, p. Ill) :
R( V = " opt - * ( 3. 7 . 2. 4D)
wher e
U) . is the optimum over r elaxation factor .
opt *
This alter nate cr iter ion is used in the HST3D simulator . The toler ance,
SOR 1
e cnp , is set to 1 x 10 by default, but it may be changed by the user .
The optimum over r elaxation factor is deter mined fr om estimates on the
eigenvalues of the associated block Gauss-Seidel matr ix. This is a combina-
tion of the power method and Per r on-Fr obenius theor y of nonnegative matr ices,
pr esented by Var ga ( 1962, p. 283-288) . The algor ithm is as follows: A
two-line, Gauss-Seidel solution of the matr ix equation:
4 6u = 0 ; ( 3. 7. 2. 5a)
is per for med with a star ting vector of unit components, that is,
^+ 1 = [B + ^J " 1 l "^] ^ ; A = 1, 2. . . L ( 3. 7. 2. 5b)
with 6u = [1] . ( 3. 7. 2. 5c)
Then the minimum and maximum estimates of the dominant eigenvalue for
A. ar e:
* v+ 1
ou.
v = mm _i ( 3. 7. 2. 6a)
mm i v '
6u.
155
A V+ l
ou.
and X V = max ^ ; ( 3. 7. 2. 6b)
max i \? '
6u.
i
which satisfy
A U < X r1 < RU. ,) < X V+1 < X W ; ( 3. 7 . 2. 6c)
mm mm max max
wher e
is the spectr al r adius of the Gauss-Seidel iter ation matr ix,
Now, since:
- * ( 3. 7. 2. 7)
let
"min = \T 3* ; ( 3. 7. 2. 8a)
min
and
- ! ( 3. 7. 2. 8b)
max 1 + 1 - X
max
Then it can be shown that for the matr ices, 4> that ar ise fr om the
finite-differ ence equations, which ar e diagonally dominant and ir r educible
( Var ga, 1962, p. 177) :
I
156
\ > \ > +l \ > +l V
) . <u>. <u) J <u) < u> ; ( 3. 7. 2. 9)
mm mm opt max max '
wher e
to is the optimum over r elaxation factor .
For 4 nonsymmetr ic, the mesh spacing must be sufficiently small to ensur e
diagonal dominance. One r equir ement for ir r educibility is that equations for
nodes with specified value boundar y conditions ar e eliminated fr om the set
that for ms & This elimination is not done in the pr esent ver sion of HST3D,
and this sometimes causes difficulties in calculating u> . , because a
opt
r educible matr ix can have a maximum eigenvalue that is zer o. The eigenvalues
of the Gauss-Seidel iter ation matr ix must be r eal and nonnegative for the
optimum-over r elaxation-factor calculation for mula, equation 3. 7. 2. 7, to apply.
The iter ations ar e ter minated when:
max min < 0 2
max
This algor ithm pr ovides an estimate of the optimum over taxation factor
with r igor ous upper and lower bounds befor e the iter ative solution scheme is
begun. Since the matr ix 4 changes with time, r ecomputation of the estimate of
u> is per for med ever y n time steps, as set by the user ( default is 5) . The
power method algor ithm conver ges when the dominant eigenvalue of A i s r eal,
and it conver ges mor e quickly the smaller the r atio of the second dominant
eigenvalue to the dominant eigenvalue. The conver gence r ate to u> can be
discour agingly slow when this r atio is near one.
157
3. 7. 3 Choosing the Equation Solver
The choice of equation solver depends on the size of the pr oblem and the
r ate of conver gence of the iter ative method. The minimum half bandwidth of
matr ix A. is the pr oduct of the two smaller number s of nodes. N , N , and N .
x' y z
For a half bandwidth of 50, the wor k of the dir ect D4 solver is equivalent to
about 68 iter ations of the L2SOR solver ( Pr ice and Coats, 1974) . The other
consider ation is the gr eater stor age r equir ement of the D4 method, because of
the pointer ar r ays r equir ed and the par tial fill-in of the A. 4' matr ix that
occur s. The L280R method causes no extr a fill-in of nonzer o elements in the A.
matr ix; however , r apid conver gence r ates ar e highly dependent on calculation
of an accur ate optimum over r elaxation factor . It is difficult to give any
gener al r ule for selection of matr ix solver . Stor age r equir ements pr obably
will deter mine the best choice. The HST3D pr ogr am wr ites out the stor age
r equir ements for both methods at the beginning of the simulation.
. 3. 8 GLOBAL-BALANCE CALCULATIONS
Global balances for fluid mass, enthalpy, and solute mass ar e calculated
at the end of each time step. Cumulative totals as well as incr ements over
* * ch -time stejv ar e computed. The pr imar y use of the global-balance cal-
culations is to aid in the inter pr etation of- the magnitudes of tr anspor t that
ar e occur r ing in the simulated system, and their distr ibution among the
var ious types of boundar y conditions and sour ces. Each of the system equa-
tions r epr esents a mass or ener gy balance over each cell. By summing over the
cells, we obtain the global-balance equations that r elate the total change of
mass or ener gy to the net boundar y flow r ates and the net injection thr ough
wells. The solute balance includes sor ption and disappear ance by r eaction.
The global-balance equations ar e integr ated over the cur r ent time step to
obtain the incr emental changes.
The fluid-flow, heat-flow, and solute-flow r ates at specified-value
boundar y nodes ar e obtained by evaluating the appr opr iate system equation at
each specified-boundar y-value cell and computing the flow of fluid, heat, or
158
solute acr oss the r egion boundar y for that cell, necessar y to satisfy the
fluid-balance, heat-balance, or solute-balance equation. Heat and solute
fluxes that r esult fr om cr oss-der ivative ter ms ar e neglected for the heat-
balance and solute-balance equations for specified temper atur e and specified
mass-fr action cells. The tempor al differ encing method is taken into account,
also. This means that, for example, if the specified boundar y pr essur e
changes over a time step, and center ed-in-time differ encing is used, then the
pr essur e at the beginning of the time step is effective over the fir st half of
that time step, and the pr essur e at the end of the time step is effective over
the second half. Ther efor e, the flow r ate induced by the new specified
pr essur e is effective for only half the time step. The appr opr iate equation
for the boundar y-flow r ate calculation is the flow equation for specified-
pr essur e boundar y cells, the heat-tr anspor t equation for specified-temper atur e
boundar y cells, and the solute-tr anspor t equation for specified-mass fr action
boundar y cells. Thus, the cell-balance equations ar e satisfied exactly for
specified-value boundar y cells.
The fluid, heat, or solute r esidual is defined as the change in the
amount of the quantity pr esent, minus the net flow of that quantity into the
r egion. Thus, a positive r esidual means that ther e is an excess of that
quantity pr esent over what would be expected based on the net flows over the
time inter val. The var ious flows, amounts pr esent, and r esiduals ar e pr inted
in tabular for m. Fr actional r esiduals ar e defined as a r atio of the r esidual
to the lar ger of the inflow, outflow, or accumulation. The utility of the
fr actional r esiduals is not gr eat. It is mor e infor mative to look at the
r esiduals r elative to the var ious flows and accumulations in the r egion.
A mass and ener gy balance with a small r esidual is necessar y but not
sufficient for an accur ate numer ical simulation. Because the system equations
ar e a balance for each cell, and the method used for calculating the flows at
specified-value boundar y condition cells insur es that the r esidual will be
zer o for those cells, and because the fluxes between the cells ar e conser va-
tive, er r or s in the global-balance equations will r esult fr om the following
causes: ( 1) The appr oximate solution fr om use of the iter ative-matr ix equa-
tion solver ; ( 2) the degr ee of conver gence on density of the iter ation on the
159
solution cycle of the thr ee system equations; ( 3) the explicit tr eatment of
the cr oss-disper sive flux ter ms; ( 4) the explicit and iter ative tr eatment of
well flow r ates; and ( 5) r oundoff er r or in special cases, such as wide
var iation in par ameter magnitudes. Er r or s caused by discr etization in time or
space will not be r evealed by these global-balance calculations. However , the
inaccur acies r esulting fr om too-long a time step under conditions of signifi-
cantly nonlinear par ameter s will be evident. Significant nonlinear ity can be
caused by lar ge var iations in the density and viscosity fields, for example.
160
4. COMPUTER CODE DESCRIPTION
4. 1 CODE ORGANIZ ATION
The HST3D computer code is wr itten in FORTRAN 77. Only code confor ming
to Amer ican National Standar ds Institute ( ANSI) standar ds ( Amer ican National
Standar ds Institute, 1978) has been used to maximize pr ogr am por tability. The
pr esent ver sion of the pr ogr am code consists of a main r outine and 49 sub-
r outines. The pr ogr am length is appr oximately 12,000 lines of code. Many
FORTRAN statements occupy multiple lines. The following is a list of the
r outines and a br ief descr iption of their function:
HST3D - Main r outine that dr ives the pr ogr am execution. The basic steps
ar e: ( 1) Read, er r or check, initialize, and wr ite output for
space allocation; ( 2) r ead, er r or check, initialize, and wr ite
output for static or time-invar iant infor mation; ( 3) r ead, er r or
check, initialize and wr ite output for tr ansient infor mation;
( 4) star t the time-step calculations by calculating flow- and
tr anspor t-equation coefficients, applying the boundar y conditions,
calculating the sour ce-sink well ter ms; ( 5) per for m the assembly
and solution of the thr ee equations in tur n, iter ating to
conver gence; ( 6) per for m the summar y calculations; ( 7) wr ite the
output infor mation for the time plane; and ( 8) dump r estar t data
to a disc file if desir ed. Then r etur n to step 4 and continue
until the time for a change in boundar y conditions or sour ce
ter ms occur s. At this time r etur n to step 3. Continue until the
simulation is finished. Then ( 9) , plot dependent var iables as a
function of time if desir ed; and ( 10) close files and ter minate
pr ogr am execution.
The following subr outines ar e descr ibed in their or der of execution:
READ1 - Reads the data per taining to allocation of computer stor age space
for the pr oblem.
161
ERROR1 - Checks for er r or s in the data r ead by READ1.
INIT1 - Initializes the spatial-allocation data, including the pointer s ^
for the two var iable-par titioned ar r ays. If necessar y, sets the
inch-pound-to-metr ic conver sion factor s and their inver ses, and sets
the unit labels.
WRITE1 - Wr ites to a disc file infor mation about the stor age allocation and
ar r ay-size r equir ements.
READ2 - Reads the data per taining to all the time invar iant or static
infor mation, including fluid and por ous-media pr oper ties,
gr id geometr y, equation-solution method, and desir ed output.
ERROR2 - Checks the data r ead by READ2 for er r or s.
INIT2 - Initializes the calculated static data for the simulation.
WRITE2 - Wr ites the static data to a disc file. gl
READ3 - Reads the tr ansient data, including boundar y condition and
sour ce-sink infor mation, plus time-step, calculation, and
pr intout infor mation.
INIT3 - Initializes the calculated tr ansient data.
ERROR3 - Checks the tr ansient data r ead by READ3 for er r or s.
WRITE3 - Wr ites the tr ansient data to a disc file.
COEFF - Calculates the coefficients for the flow-, heat- and
solute-tr anspor t equations, and adjusts the automatic time step
if selected. These coefficients include conductances, disper sion
coefficients, and inter stitial velocities.
162
WRITE4 - Wr ites the coefficients to a disc file as desir ed.
^ APLYBC - Applies the boundar y conditions to the set of equations.
WELLSS - Calculates and applies the well sour ce-sink ter ms.
ITER - Assembles and solves the thr ee equations iter atively for a given time
plane.
SUMCAL - Per for ms the summar y calculations at the end of a time step. This
includes flow, heat, and solute-mass balances, and flow r ates.
WRITES - Wr ites to a disc file the desir ed infor mation at the end of a time
step. This may include pr essur e, temper atur e, and mass-fr action
distr ibutions, inter stitial velocities, fluid viscosities, fluid
densities, and summar y tables of flow r ates and balances of flow,
heat, and solute mass.
^ DUMP - Dumps r estar t infor mation to a disc file, if desir ed.
PLOTOC - Cr eates char acter -str ing plots of selected dependent var iables
( pr essur e temper atur e, or solute-mass fr action) as a function
of time at the end of the simulation, and plots obser ved data
if desir ed.
CLOSE - Closes files, deletes unused files, pr ints the total simulation time
and the number of time planes, the number of r estar t and map r ecor ds
wr itten, and any er r or messages.
The following subr outines ar e listed in appr oximate or der of execution. Some
ar e called fr om sever al r outines, and some ar e optional.
ORDER - Deter mines the node number ing for the D4 r eor der ing scheme for the
dir ect-matr ix equation solver .
163
REWI - Reads, er r or checks, echo wr ites, and initializes ar r ay elements
that ar e input as zones of constant values over a r ectangular
pr ism of cells, or ar e input as node by node distr ibutions.
REWI3 - The same as REWI, but for par ameter s that occur in sets of thr ee,
such as vector s or pr incipal components of tensor s.
IREWI - The same as REWI, but for par ameter s that ar e integer s.
VSINIT - Calculates par ameter s for the viscosity function.
ETOM1 - Conver ts static data fr om inch-pound units to metr ic units.
ETOM2 - Conver ts tr ansient data fr om inch-pound units to metr ic units.
PRNTAR - Wr ites one-dimensional or two-dimensional ar r ays in tabular for m
to a disc file.
Z ONPLT - Cr eates two-dimensional maps on the pr inter of the por ous-media
zones contained in the simulation r egion.
INTERP - Per for ms one-dimensional or two-dimensional linear or bilinear
tabular inter polation, as r equir ed.
VISCOS - Calculates fluid viscosity as a function of temper atur e and solute-
mass fr action.
TOFEP - Deter mines temper atur e as a function of enthalpy and pr essur e by
tabular inter polation.
WELRIS - Per for ms the pr essur e and temper atur e calculation up or down the
well-r iser pipe, using simultaneous solution o f the two or dinar y
differ ential equations.
164
ASEMBL - Assembles the coefficients of the modified flow, modified
heat-tr anspor t, and solute-tr anspor t equations at each time step.
CALCC - Calculates the elements of the change in fluid-mass, change in heat,
or change in solute-mass matr ix for a given cell at each
iter ation at each time step.
CRSDSP - Calculates the components of the cr oss-disper sion tensor , that
ar e evaluated explicitly in the tr anspor t equations at each
iter ation.
D4DES - Solves the matr ix equation, using alter nating-diagonal r eor der ing
and a dir ect Gaussi. an elimination algor ithm.
SOR2L - Solves the matr ix equation, using a two-line, successive-
over r elaxation algor ithm, with the lines or iented in a
selected coor dinate dir ection.
L2SOR - Invokes the two-line, successive-over r elaxation solver for each
coor dinate dir ection to estimate the optimum over r elaxation
par ameter , and to solve the equations.
MAP2D - Cr eates two-dimensional contour maps on the pr inter of selected
var iables with contour inter vals divided into zones.
PLOT - Cr eates plots of pr essur e, temper atur e, or mass fr action ver sus time.
ERRPRT - Wr ites the er r or messages for a given simulation to a disc file.
SBCFLO - Calculates the flow r ates at specified-value boundar y-condition
cells for the global balances.
WBBAL - Calculates flow r ates for each well of fluid, heat, and solute
for the summar y calculations.
WBCFLO - Calculates the flow r ates at the well-bor e boundar y for a single well
in the cylindr ical coor dinate system.
165
BSODE - Integr ates the coupled or dinar y differ ential equations for pr essur e
and temper atur e up or down the well-r iser casing, using the
Bulir sch-Stoer algor ithm for r ational polynomial extr apolation.
WFDYDZ - Calculates der ivatives of pr essur e and temper atur e along
the well-r iser casing for the Bulir sch-Stoer integr ation
algor ithm.
If er r or s occur , the er r or checking that is in pr ogr ess continues to
completion, but then, infor mation to that point in the calculations is
wr itten out, and the simulation is abor ted.
A char t showing the main sequence of subr outine execution, the time step
and tr ansient data loops and the linkage between the subr outines appear s in
figur e 4. 1. The pr imar y subr outines ar e on the left and the secondar y and
utility subr outines ar e to the r ight. The sequence of execution is fr om top to
bottom of the leftmost column. Some utility subr outines ar e listed mor e
than once for gr aphical clar ity.
4. 2 MEMORY ALLOCATION, ARRAY-SIZ E REQUIREMENTS, AND SUBPROGRAM COMMUNICATION
A semi-dynamic method for ar r ay-stor age . allocation is employed in the
simulator pr ogr am ( Akin and Stoddar t, 1975, p. 114) . Instead of dimensioning
each of the ar r ays at some maximum value, a differ ent appr oach is taken. The
var ious ar r ays whose size depends on the number of nodes in the r egion, or the
number of cells with a given type of boundar y condition, or the number of
wells, or the type of equation solver selected, ar e all contained in two lar ge
ar r ays; one ar r ay for r eal var iables and one ar r ay for integer var iables.
These two lar ge ar r ays ar e par titioned into the r equir ed subar r ays, based
on the stor age-allocation infor mation pr ovided. Pointer var iables ar e used to
indicate the location of the fir st element of each subar r ay in its lar ge
ar r ay. Thus, the var iable-length subar r ays ar e passed to the subr outines and
functions though the calling ar guments using the pointer var iables. This
166
means that some subpr ogr ams have a lar ge number of ar guments. The advantage
of this appr oach is that the lengths of the two lar ge, var iably par titioned
ar r ays, VPA and IVPA, ar e set dur ing compilation of the main r outine, and only
the main r outine must be r ecompiled if the lengths ar e to be changed. The
compiled length of the VPA ar r ay is contained in the var iable ILVPA and the
compiled length of the IVPA ar r ay is contained in the var iable ILIVPA.
A r ough estimate of the sizes r equir ed for the two lar ge ar r ays is given
by the following equations. For the lar ge var iably par titioned integer ar r ay,
ILI = 8 NXYZ + 6 NPMZ + 5 NWEL + NEC; ( 4. 2. 1)
wher e
ILI is the estimated length of the lar ge var iably par titioned integer
ar r ay;
NXYZ is the number of nodes in the r egion;
NPMZ is the number of por ous medium zones;
NWEL is the number of wells; and
NBC is the number of boundar y condition nodes.
For the lar ge r eal ar r ay:
ILR = 70 NXYZ + 12 NPMZ + 60 NWEL + 60 NBC; ( 4. 2. 2)
wher e
ILR is the estimated length of the lar ge var iably par titioned integer
ar r ay.
Equations 4. 2. 1 and 4. 2. 2 ar e based on solving all thr ee equations and they
over estimate the stor age r equir ements in the inter est of simplifying the
estimate calculation. Dur ing the stor age-allocation step, the actual r equir ed
lengths of the lar ge r eal and integer ar r ays ar e calculated and pr inted.
Execution is abor ted if insufficient space has been set dur ing compilation.
If r edimensioning is necessar y, the VPA and IVPA ar r ay sizes ar e
r edimensioned, and the var iable ILVPA and is set to the compiled dimension of
the VPA ar r ay, and the var iable ILIVPA is set to the compiled dimension of the
VPA ar r ay in the main HST3D pr ogr am.
167
r- READ1
- INIT1
- ERROR1
- WRITE 1
- READ 2 Q
- ERROR2
I- INIT2 U
hWRITE2 -f Z ONPLT
L PRNTAR
HST3D
- READS Q
- INIT3 ETOM 2
O_
O
O
cc
h-
IREWI
REWI
REWI3
ORDER
REWI
REWI3
ETOM 1
C
VISCOS INTERP
INTERP
REWI
REWI3
- ERRORS
- WRITES
- COEFF
- WRITE 4
- APLYBC
- WELLSS Q
PRNTAR
PRNTAR
WELRIS - B SODE WFDYDZ VISCOS - INTERP
TOFEP - INTERP
r- ASEM BL
- D4DES
r L2SOR SOR2L
^ SB CFLO
CRSDSP
- SUM CAL
T
WELRIS B SODE WFDYDZ - VISCOS - INTERP
TOF
VISCOS INTERP
__i-
L
TOFEP - INTERP
PRNTAR
M AP2D
- WRITES
- DUMP
- PLOT OC PLOT
CLOSE ERRPRT
Figur e 4. 1. --Connection char t for the HST3D main pr ogr am and subpr ogr am
showing r outine hier ar chy and calculation loops.
168
Some of the subar r ays shar e stor age space if they ar e used sequentially
and the contents do not need to be r etained for the dur ation of the
simulation. Table 4. 1 shows the par titioning of the lar ge integer ar r ay;
table 4. 2 shows the par titioning of the lar ge r eal ar r ay, with the shar ed
stor age indicated by subar r ays on the same hor izontal line. The size of each
subar r ay and conditions for its inclusion ( if optional) also ar e given. A
significant savings in space is obtained by not including ar r ays that deal
exclusively with either heat or solute tr anspor t in cases when tr anspor t of
only one or the other is being simulated.
All other par ameter s and var iables ar e passed thr ough common blocks.
Named common blocks ar e used, with the name being an abbr eviation of the
subpr ogr am wher e that par ticular common block is fir st used with a suffix
letter . Ther e ar e many common blocks, because the var iables ar e sor ted into
usage gr oups, so that each subpr ogr am has access to only the common var iables
that it needs ( as near ly as pr actical) . All common blocks appear in the main
pr ogr am for easy r efer ence and for static-stor age allocation on some computer
systems.
Another pr ogr amming convention used is that, passing of subar r ays thr ough
one subpr ogr am to another is done by making the entir e lar ge ar r ay available
to the calling subpr ogr am along with the necessar y pointer var iables. This
r educes the number of ar guments for the calling subpr ogr am.
169
Table 4. 1. Space allocation within the lar ge , v ar iably par titio ne d ,
inte ge r ar r ay, IVPA
[--, no space shar ing or no conditions; b. c. , boundar y condition]
Subar r ay Dimension
Other ar r ays
that shar e
the space
Conditions for
inclusion of
optional subar r ays
IBC
HZ
I2Z
J 1Z
J 2Z
K1Z
K2Z
LPRNT
IW
J W
LCTOPW
LCBOTW
WQMETH
MAIFC
MFBC
MHCBC
MLBC
MSBC
CI
IDIAG
RBW
ID4NO
NXYZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NXYZ LEW , INZ ONE , J WEL , IBCMAP
NWT
NWT
NWT
NWT
NWT
NAIFC
NFBC
NHCBC
NLBC
NPTCBC
6( NXYZ /2+ l)
NXYZ /2+ 1
NXYZ /2+ 1
NXYZ
--
--
--
--



Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent
Aquifer influence function
b. c.
Specified flux b. c.
Heat conduction b. c.
Leakage b. c.
Specified value b. c.
D4 matr ix solver
D4 matr ix solver
D4 matr ix solver
D4 matr ix solver
170
Table 4. 2. Space allo catio n within the lar ge , v ar iably par titio ne d
r e al ar r ay, VPA
[--, no space shar ing or no conditions; b. c. , mean boundar y condition]
Subar r ay
X
Y
Z
RM
ARX
ARY
ARZ
POROS
ABPM
KXX
KYY
KZ Z
RCPPM
KTHX
KTHY
KTHZ
ALPHL
ALPHT
DBKD
PV
PMCV
PVK
PMCVK
PMHV
PMCHV
P
DP
T
DT
C
DC
DEN
VIS
EH
TX
TY
TZ
TFX
TFY
TFZ
THX
THXY
Dimension
NX, NR
NY
NZ
NR-1
NXYZ
NXYZ
NXYZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NPMZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
Other ar r ays
that shar e
the space
RR
--

--
TO
--
--
--


--
--

--
--
--
--
--
--
POS
--
__
--
TOS
--
POW
HWT,PNP
TOW
UTBC,TNP,TQFLX
COW
UCBC,CNP,CQFLX
TC
--

--

PCW
HDPRNT,UPHILB
--
UVAIFC,UDENLB,AMAP
UDTHHC,QHFX,KTXPM
--
Conditions for
inclusion of
optional subar r ays
Car tesian coor dinates

Cylindr ical coor dinates
--
Car tesian coor dinates
--
--




Heat tr anspor t
Heat tr anspor t
Heat tr anspor t
Heat tr anspor t
Heat or solute tr anspor t
Heat or solute tr anspor t
Solute tr anspor t
--
--
Solute tr anspor t
Solute tr anspor t
Heat tr anspor t
Heat tr anspor t
--

Heat tr anspor t
Heat tr anspor t
Solute tr anspor t
Solute tr anspor t
--

Heat tr anspor t

Car tesian coor dinates


Car tesian coor dinates

Heat tr anspor t
Heat tr anspor t, car tesian
coor dinates, full
disper sion tensor
171
Table 4. 2. S pace allo catio n within the lar ge , v ar iably par titio ne d
r e al ar r ay, VPA Continued
Subar r ay Dimension
Other ar r ays
that shar e
the space
Conditions for
inclusion of
optional subar r ays
THXZ
THY
THYX
THYZ
THZ
THZ X
THZ Y
TSX
TSXY
TSYZ
TSZ
TSZ X
TSZ Y
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
TSXZ
TSY
TSYX
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
sxx
SYY
SZ Z
RF
RH
RH1
RS
RS1
URR1
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
NXYZ
QHFY,KTYPM
QHFZ ,UKHCBC,KTZ PM
QSFX
QSFY
QSFZ
QFFX,ARXBC,PCS
QFFY,ARYBC
QFFZ ,ARZ BC
APRNT,UVISLB
CCW
Heat tr anspor t, full
disper sion tensor
Heat tr anspor t, car tesian
coor dinates
Heat tr anspor t, full
disper sion tensor ,
car tesian coor dinates
Heat tr anspor t, full
disper sion tensor ,
car tesian coor dinates
Heat tr anspor t
Heat tr anspor t, full
disper sion tensor
Heat tr anspor t, full
disper sion tensor ,
car tesian coor dinates
Solute tr anspor t
Solute tr anspor t,
car tesian coor dinates,
full disper sion tensor
Solute tr anspor t, full
disper sion tensor
Solute tr anspor t,
car tesian coor dinates
Solute tr anspor t,
car tesian coor dinates,
full disper sion tensor
Solute tr anspor t,
car tesian coor dinates,
full disper sion tensor
Solute tr anspor t
Solute tr anspor t, full
disper sion tensor
Solute tr anspor t, full
disper sion tensor ,
car tesian coor dinates
Car tesian coor dinates
Heat tr anspor t
Heat tr anspor t
Solute tr anspor t
Solute tr anspor t
Solute tr anspor t
172
Table 4. 2. --Space allocation within the lar ge , v ar iably par titioned
r eal ar r ay/ VPA--Continued
Subar r ay Dimension
Other ar r ays
that shar e
the space
Conditions for
inclusion of
optional subar r ays
RHS
CC24
CC34
CC35
VA
WI
QWLYR
QHLYR
QSLYR
DQWDPL
WRANGL
WBOD
WRISL
WRID
WRRUF
KTHWR
DTHWR
KTHAWR
HTCWR
TABWR
TATWR
TWKT
TWSUR
EHWKT
EHWSUR
PWKTS
PWKT
DPWKT
PWSURS
PWSUR
NXYZ
NXYZ
NXYZ
NXYZ
7-NXYZ
NWEL-NZ
NWEL-NZ
NWEL-NZ
NWEL-NZ
NWEL-NZ
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
FRAC,UZ ELB,TCS Solute tr anspor t
UBBLB

TCW
VXX,AA1 ,MOBW,UDENBC ,UKLB
VYY,AA2
VZ Z ,AA3
AA4
Wells pr esent
WCF Wells pr esent
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent,
tr anspor t
Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent
Wells pr esent
heat
solute
heat
heat
heat
heat
heat
heat
heat
heat
heat
heat
173
Table 4. 2. --Space allocation within the lar ge , v ar iably par titioned
r eal ar r ay/ VPA--Continued
Subar r ay Dimension
Other ar r ays
that shar e
the space
Conditions for
inclusion of
optional subar r ays
CWKT
QWV
QWM
QHW
QSW
WFICUM
WFPCUM
WHICUM
WHPCUM
WSICUM
WSPCUM
VASBC
RHSBC
QFSBC
PSBC
QHSBC
TSBC
QSSBC
CSBC
ARXFBC
ARYFBC
ARZ FBC
QFFBC
DENFBC
QHFBC
TFLX
QSFBC
CFLX
ALBC
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
NWEL
7-NPTCBC
NPTCBC
NPTCBC
NPTCBC
NPTCBC
NPTCBC
NPTCBC
NPTCBC
NFBC
NFBC
NFBC
NFBC QFBCV
NFBC
NFBC
NFBC
NFBC
NFBC
NLBC
Wells pr esent, solute
tr anspor t
Wells pr esent
Wells pr esent
Wells pr esent, heat
tr anspor t
Wells pr esent, solute
tr anspor t
Wells pr esent
Wells pr esent
Wells pr esent, heat
tr anspor t
Wells pr esent, heat
tr anspor t
Wells pr esent, solute
tr anspor t
Wells pr esent, solute
tr anspor t
Specif ied-value b. c.
Specif ied-value b. c.
Specif ied-value b. c.
Specif ied-value b. c.
Specif ied-value b. c. and
heat tr anspor t
Specif ied-value b. c. and
heat tr anspor t
Specif ied-value b. c. and
solute tr anspor t
Specif ied-value b. c. and
solute tr anspor t
Specif ied-f lux b. c.
Specif ied-f lux b. c. ,
car tesian coor dinates
Specif ied-f lux b. c.
Specif ied-f lux b. c.
Specif ied-f lux b. c.
Specif ied-f lux b. c. and
heat tr anspor t
Specif ied-f lux b. c. and
heat tr anspor t
Specif ied-f lux b. c. and
solute tr anspor t
Specif ied-f lux b. c. and
solute tr anspor t
Leakage b. c.
174
Table 4. 2. Space allocation within the lar ge, var iably par titioned
r eal ar r ay, VPA Continued
Subar r ay Dimension
Other ar r ays
that shar e
the space
Conditions for
inclusion of
optional subar r ays
BLBC
KLBC
Z ELBC
BBLBC
HLBC
DENLBC
VISLBC
TLBC
CLBC
QFLBC
QHLBC
QSLBC
AAIF
BAIF
VAIF
WCAIF
DENOAR
PAIF
TAIF
CAIF
QFAIF
QHAIF
QSAIF
Z HCBC
A1HC
A2HC
A3HC
KARHC
NLBC
NLBC
NLBC
NLBC
NLBC PHILBC
NLBC
NLBC
NLBC
NLBC
NLBC
NLBC
NLBC
NAIFC
NAIFC
NAIFC
NAIFC
NAIFC
NAIFC
NAIFC
NAIFC
NAIFC
NAIFC
NAIFC
NHCN
NHCN
NHCN
NHCN
NHCBC
Leakage b. c.
Leakage b. c.
Leakage b. c.
Leakage b. c.
Leakage b. c.
Leakage b. c.
Leakage b. c.
Leakage b. c. and heat
tr anspor t
Leakage b. c. and solute
tr anspor t
Leakage b. c.
Leakage b. c. and heat
tr anspor t
Leakage b. c. and solute
tr anspor t
Aquifer -influence-function
b. c.
Aqui f er - influence- function
b. c.
Aquifer - influence- function
b. c.
Aquifer -influence-function
b. c.
Aquifer -influence-function
b. c.
Aquifer -influence-function
b. c.
Aquifer - influence- function
b. c. and heat tr anspor t
Aquifer -influence-function
b. c. and solute
tr anspor t
Aquifer - influence- function
b. c.
Aqui f er - influence- function
b. c. and heat tr anspor t
Aquifer - influence- function
b. c. and solute
tr anspor t
Heat- conduction b. c.
Heat- conduction b. c.
Heat-conduction b. c.
Heat-conduction b. c.
Heat-conduction b. c.
175
Table 4. 2. Space allocation within the lar ge , v ar iably par titioned
r eal ar r ay, VPA Continued
Subar r ay
DTHHC
QHCBC
DQHCDT
THCBC
TPHCBC
A4
Dimension
NHCBC
NHCBC
NHCBC
NHCBC -NHCN
NHCBC -NHCN
MAXNAL
( D4 SOLVER)
OR
7-NXYZ
( L2SOR SOLVER)
Other ar r ays
that shar e
the space

--
--
--
D
TM1
TM2
TP1
TP2
XX
XXN
Conditions for
inclusion of
optional subar r ays
Heat-conduction b. c.
Heat-conduction b. c.
Heat-conduction b. c.
Heat- conduction b. c.
Heat- conduction b. c.
D4 dir ect solution method
or two-line, successive'
over r elaxation
iter ative-solution
method
4. 3 FILE USAGE
The heat- and solute-tr anspor t pr ogr am uses sever al sequential-access
files on disc. The following list gives the FORTRAN unit number and a
descr iption of each file:
FILE 5 Input data with comments str ipped out.
FILE 6 Output data in char acter for m for the line pr inter or video scr een,
FILE 7 Plot data for dependent var iables ver sus time.
FILE 8 Output data for a r estar t r un.
FILE 9 Input data for a r estar t r un.
FILE 10 Input data with comment lines
FILE 11 Echo of the input data as it is r ead.
176
These files must be declar ed or established on the computer system befor e
pr ogr am execution. The pr esent ver sion of the pr ogr am also r equir es pr e-
opening of these files befor e star ting execution. File names ar e assigned
when the files ar e opened, using the job-contr ol language of the computer
employed.
4. 4 INITIALIZ ATION OF VARIABLES
In gener al, all r eal and integer var iables ar e set to zer o and logical
var iables ar e set to false by explicitly coded instr uctions at the beginning
of pr ogr am execution. Cer tain input par ameter s ar e set to default values if
no data or data values of zer o, ar e input. These ar e indicated in the input-
file descr iption. Two tables ar e initialized for the enthalpy of pur e water
as a function of temper atur e and pr essur e. These tables ar e used for the
heat-tr anspor t calculation.
4. 5 PROGRAM EXECUTION
The pr ogr am is designed to be executed by the job-contr ol language ( J CL)
or command-pr ocedur e language ( CPL) of the computer employed. The data-input
file for a given pr ogr am must have been cr eated pr eviously. The job-contr ol
language statements should declar e and open the FORTRAN files listed above,
assign file names, then star t pr ogr am execution. At the end of the simu-
lation, the J CL or CPL statements should close all files and delete scr atch
files. Unused files ar e deleted by the pr ogr am in the CLOSE subr outine.
Execution of the command-pr ocedur e, contr ol-statement file is usually done
inter actively at a ter minal, so file names can be pr ovided by the user .
4. 6 RESTART OPTION
The pr ogr am has the option for r estar ting fr om an inter mediate or ending
time of the simulation. The user may specify that r estar t infor mation is to
177
be wr itten to the r estar t file ever y nth time step ( r ecor d 3. 8. 3 of the input
file) . Then, the ability to continue in a later r un is cr eated. This is
useful; for example, if boundar y conditions or sour ces need to be changed,
based on the r esults of the simulation, or if a steady-state flow field needs
to be established, befor e a heat or solute sour ce is intr oduced. The other
use of the r estar t option is to specify that r estar t infor mation is to be
wr itten at per iodic time-step inter vals. This is insur ance against computer -
system failur e, so that long simulation r uns will not have to be r epeated
entir ely.
The infor mation wr itten to disc for r estar t consists of the two lar ge,
var iably par titioned ar r ays, and those common blocks that contain par ameter s
and var iables that ar e active dur ing the simulation time-step loop. This
infor mation can be wr itten only at the end of a time step. To r estar t the
simulation, a small amount of data is needed in the input file, including the
fir st thr ee lines of the READ1 r ecor d gr oup and the tr ansient-boundar y con-
dition and fluid-sour ce infor mation of the READS r ecor d gr oup. After the
r estar t-data file is r ead, execution continues at the beginning of the
subr outine ( READS) that r eads the tr ansient infor mation, shown in figur e 4. 1.
Only the tr ansient data that ar e to be changed fr om the last values of the
pr evious simulation need to be r ead at the beginning of a r estar t. Fr om this
point onwar d in the simulation, ther e is no differ ence between a r estar t r un
and one that has just gone thr ough a change in tr ansient-boundar y conditions.
In par ticular , time is measur ed r elative to the beginning of the or iginal
simulation per iod.
One consequence of the way r estar ts ar e implemented is the r estr iction
that the number and type of boundar y condition and sour ce nodes cannot be
changed fr om the values for the or iginal simulation r un. To do so will cause
a fatal er r or r esulting fr om a file length conflict. At the beginning of a
r estar t, the pr ogr am will attempt to find the r estar t file whose time-plane
value agr ees within 0. 1 per cent of the specified time value for r estar ting.
Failur e to locate the specified r estar t file causes a fatal er r or .
178
5. THE DATA-INPUT FILE
The data-input file has two gener al char acter istics: ( 1) It is fr ee
for mat for ease of pr epar ation at a computer ter minal; and ( 2) it may be
fr eely commented for r apid identification of the data items. The fr ee for mat
is suppor ted by FORTRAN 77, and is sometimes r efer r ed to as list-dir ected
input.
5. 1. LIST DIRECTED INPUT
The data values may be located in any position of the r ecor d, pr ovided
they cor r espond in number and type with the input list. Data ar e separ ated by
commas or blanks, with multiple blanks allowed. Char acter str ings must be
enclosed in quotation mar ks ( apostr ophies on some computer s) . Ther e is a
thir d delimiter in addition to a comma and a blank: the slash, /. A slash
ter minates a r ecor d and any r emaining items in the input list ar e left un-
changed fr om their pr evious values. On some computer systems, ther e must be a
space befor e the slash. A data item within an input list may be left
unchanged by separ ating the pr eceding item fr om the subsequent item with two
commas; in other wor ds, making no entr y for that item.
The list-dir ected input of a r ecor d continues until the end-of-r ecor d
slash is encounter ed, or the input list is satisfied. If the input list is
not satisfied at the end of a data line, the pr ogr am will continue to r ead
additional data lines, until the list is satisfied, or the end of the file is
r eached. Having an insufficient number of data items in the input file is a
common er r or . It usually r esults fr om a misinter pr etation of the amount or
type of data r equir ed by a given pr ogr am option.
List-dir ected input also allows for a r epeat count. Data in the for m:
n* d; ( 5. 1. 1)
179
wher e
n is the r epeat count integer ; and
d is the data item;
causes n consecutive values of d to be input,
5. 2. PREPARING THE DATA-INPUT FILE
To simplify the pr epar ation of the data-input file, a file is available
containing only comments. This file is pr esented as table 5. 1. These
comments identify all the input-var iable names, indicate the logical ones,
show the conditions for the optional items, and give the default values, wher e
used. The user actually can enter the data between the lines of a copy of
this file, using section 5. 2. 2 as a guide. This data-input for m should make
it easier to cr eate and modify the data-input file. Only the var iable names
used in the pr ogr am ar e given. For definitions see section 5. 2. 2 or 11. 1.
Optional input r ecor ds ar e indicated by ( 0) followed by the logical var iables
that must be tr ue, or the numer ical conditions that must be met for inclusion
of a given input r ecor d. The number s in br ackets after a var iable give the
r ecor d wher e that var iable is r ead. The following section contains a
line-by-line pr esentation of the data-file for m with an explanation of all the
var iables and options.
Many published sour ces exist of fluid and por ous-medium pr oper ties, and
tr anspor t par ameter s such as compr essibilities, heat capacities, and
equilibr ium distr ibution coefficients. Typical examples ar e Per r y and other s
( 1963) , Clar k ( 1966) , Weast and other s ( 1964) , and Mer cer and other s ( 1982) .
5. 2. 1. Gener al Infor mation
Comment lines ar e number ed in the for mat C. N1. N2. N3 wher e C denotes a
comment r ecor d; Nl is the r ead-gr oup number ; and N2. N3 is the r ecor d or line
number . The r ead-gr oup number denotes which subr outine, KEAD1, KEAD2, KEAD3,
180
or PLOTOC, r eads that r ecor d for the values 1 thr ough 4 r espectively. The
r ecor d number identifies a line of input data, with the two component number
enabling a logical gr oup str uctur e to be assigned. A suffix letter associated
with N2 or N3 indicates that one of the number ed set with that letter must be
selected exclusively. Optional data r ecor ds ar e indicated to the r ight of the
r ecor d list of var iables, and the conditions under which these data ar e
r equir ed ar e explained. If a par ticular input r ecor d is not needed, it is
manditor y that it be omitted. A r ecor d number in squar e br ackets following a
var iable indicates the r ecor d wher e that var iable is fir st set.
Input by i,j,k r ange means that an ar r ay of data is to be specified for a
r ectangular pr ism of nodes. The extent of this pr ism is defined by the r anges
of the i,j, and k indices. One may specify a plane, or a line, or a point
instead of a pr ism by making the appr opr iate indices equal. The value to be
enter ed into the ar r ay locations per taining to the nodes contained with the
pr ism is specified next. Ther e is the capability to r eplace, multiply or add
to existing data within the pr ism. The specified value fills the specified
ar r ay locations or oper ates on the existing values in those locations. In
some cases, thr ee ar r ays ar e affected for the nodes within the specified
pr ism. Ther e is a four th option for data input which allows for a sequence of
differ ent values to be enter ed into consecutive node locations within the
pr ism. The data will be loaded in or der of incr easing node number , that is,
in or der of incr easing i, then incr easing j, and then incr easing k. With this
input scheme, subr egions of unifor m par ameter s within the simulation r egion
ar e easily defined. A par ameter distr ibution that var ies continuously in
space is less convenient to define. It is per missible to use r ectangular
pr isms that include cells that ar e outside the simulation r egion.
181
T
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A set of r ecor d pair s is needed wher e the fir st is:
1. 1 II, 12, J l, J 2, Kl, K2;
wher e li, J j, Kk ar e inclusive node-index r anges in the i,j, and k dir ections,
and the second is:
1. 2 VAR1, IMOD1, [VAR2, IMOD2, VAR3, IMOD3];
wher e VARi is the value of the ith var iable;
IMODi is the modification code for the ith var iable;
1 means inser t the data into the var iable location;
2 means multiply the existing value of the var iable by VARi;
3 means add VARi to the existing value of the var iable;
4 means r ead in values of VARi on a node-by-node basis in the
or der of incr easing i, then j, then k. In this case, the value
of VARi in r ecor d 1. 2 is not used and needs to be given a value
of zer o. Note that this type of input is only suitable for
zones of cells with a continuous sequence of nodes in the
i-dir ection. Z ones of cells whose i-dir ection index is a
discontinuous sequence ar e mor e easily tr eated by using one
of the fir st thr ee types of modification code.
The br ackets indicate that some input lists need thr ee values of VAR and
IMOD, while other s need only one. As many lines of type I. I and 1. 2 ar e used
as necessar y, then the following line is enter ed to ter minate the input:
1. 3 0 /.
The gener ic dimensions for the var ious par ameter s ar e indicated, and the
units must be selected fr om table 5. 2. unless the conver sion factor s in the
HST3D pr ogr am ar e modified. The units for output will match the units for
input. The few exceptions, wher e the units ar e not combinations of the
fundamental units, ar e indicated. The conver sion factor s fr om inch-pound
units to metr ic units ar e contained in the following subpr ogr ams: READ1,
187
ETOM1, ETOM2. They ar e specified in PARAMETER statements and the var iable
names ar e in the for m, CNVxxx. The conver sion factor s fr om metr ic units to
inch-pound units ar e defined in the INIT1 subpr ogr am, and the var iable names
ar e in the for m CNVxxI. The unit labels ar e contained in var iables named
UNITxx and ar e defined in the INIT1 subpr ogr am also. By changing the
appr opr iate conver sion factor s, and unit labels the user can employ the most
convenient units for a par ticular simulation ser ies.
The notation ( T/F) indicates a logical var iable. All index r anges ar e
inclusive unless stated other wise. All pr essur e values ar e r elative to
atmospher ic unless stated other wise.
Table 5. 2. Inter national System and inch-pound units
used in the heat- and solute-tr anspor t simulator
Quantity
( gener ic
units)
Inter national
System
units
Inch-pound
units
Mass ( M)
Length ( L)
Time ( t)
Temper atur e ( T)
Ener gy ( E)
Fluid Volumetr ic Flow Rate
( L 3 /t)
Density ( M/L 3 )
Velocity ( L/t)
Pr essur e ( F/L 2 )
Viscosity ( M/Lt)
Diffusivity ( L 2 /t)
Per meability ( L 2 )
Ther mal Conductivity
( E/L-t-T) or ( F/t-T)
Specific Heat
Capacity ( FL/M-T or E/M-T)
kilogr am ( kg)
meter ( m)
second ( s)
degr ee Celsius ( C)
J oule ( J ) or
watt-second ( W-s)
liter per second ( /s)
kilogr am per cubic
meter ( kg/m 3 )
meter per second ( m/s)
Pascal ( Pa)
kilogr am per
meter -second
( kg/m-s)
squar e meter per
second ( m 2 /s)
squar e meter ( m 2 )
Watt per meter -degr ee
Celsius ( W/m- C)
J oule per kilogr am-
degr ee Celsius
( J /kg- C)
pound ( Ib)
foot ( ft)
day ( d)
degr ee Fahr enheit ( F)
Br itish Ther mal Unit
( BTU)
cubic foot per day
( ft 3 /d)
pound per cubic foot
( Ib/ft 3 ) 1
foot per day ( ft/d)
pound per squar e inch
( psi)
centipoise ( cP) 2
squar e foot per day
( ft 2 /d)
squar e foot ( ft 2 )
Br itish Ther mal Unit
per foot-hour -degr ee
Fahr enheit
( BTU/ft-h- F)
Br itish Ther mal Unit
per pound-degr ee
Fahr enheit ( BTU/lb- F)
188
Table 5. 2. --Inter nationaI System and inch-pound units
used in the heat- and solute-tr anspor t simulator Continued
Quantity
( gener ic
units)
Inter national
system
units
Inch-pound
units
Heat-Tr ansfer
Coefficient ( E/t-L 2 -T)
Volumetr ic flux ( L 3 /L 2 -t)
Heat flux ( E/L 2 -t)
Mass flux ( M/L 2 -t)
Watt per squar e meter -
degr ee Celsius
( W/m 2 - C)
cubic meter per squar e
meter -second
( m 3 /m 2 -s)
Watt per squar e
meter ( W/m 2 )
kilogr am per squar e
meter -second
( kg/m 2 -s)
Br itish Ther mal Unit
per hour -squar e foot-
degr ee Fahr enheit
( BTU/h-ft 2 - F)
cubic foot per squar e
foot-day
( ft 3 /ft 2 -d)
Br itish Ther mal Unit
per squar e foot-hour
( BTU/ft 2 -h)
pound per squar e foot-
day ( Ib/ft 2 -d)
1 A weight density r ather than a mass density.
2 Not Inch-Pound but common usage.
5. 2. 2. Input Recor d Descr iptions
The following or der gener ally has been obser ved for data input: ( 1)
Fundamental and dimensioning infor mation, ( 2) spatial geometr y and mesh
infor mation, ( 3) fluid pr oper ties, ( 4) por ous medium pr oper ties, ( 5) sour ce
infor mation, ( 6) boundar y condition infor mation, ( 7) initial condition
infor mation, ( 8) calculation par ameter s, ( 9) output specifications. Items 5,
6, 8 and 9 have tr ansient data associated with them, and data ar e input in the
item-or der given. The static data ar e r ead only once while the tr ansient data
ar e r ead at each time a change in the data is to occur . Only the data that
ar e being changed need to be enter ed, because any unmodified data will r emain
the same over the next time inter val of simulation. Each input r ecor d number
identifies a par ticular r ecor d in the input-data for m listed in table 5. 1.
189
Dimensioning data for space allocation - READ1
1. 1 Title line 1.
A char acter str ing of up to 80 char acter s. It is wise to star t in column
two in case the str ing begins with the letter ' c 1 .
1. 2 Title line 2.
A char acter str ing of up to 80 char acter s. It is wise to star t in column
two in case the str ing begins with the letter ' c 1 .
1. 3 RESTRT ( T/F) , TIMRST.
RESTRT - Tr ue if this r un is to be a r estar t of a pr evious simulation.
TIMRST - Time within the r ange of a pr evious simulation fr om which
this r estar t is to continue ( t) . A sear ch is made of the r estar t-
r ecor d file for data per taining to the time value specified or
within 0. 1 per cent of that time. Enter zer o if this is not a
r estar t of a pr evious simulation.
If this is a r estar t r un, pr oceed to the READ3 gr oup for input of tr ansient
data.
1. 4 HEAT, SOLUTE, EEUNIT, CYLIND, SCALMF; all ( T/F) .
HEAT - Tr ue if heat tr anspor t is to be simulated.
SOLUTE - Tr ue if solute tr anspor t is to be simulated.
EEUNIT - Tr ue if the input data ar e in inch-pound units; other wise,
metr ic units ar e assumed. The conver sion factor s ar e set for the
inch-pound and metr ic units given in table 5. 1 and appear after
the table of contents also. The pr ogr am uses metr ic units
inter nally.
CYLIND - Tr ue if cylindr ical coor dinates with no angular dependence
ar e to be used; other wise, car tesian, x,y,z, coor dinates ar e used.
190
SCALMF - Tr ue if a scaled-mass fr action deter mined by equation 2. 2. 1. 2
is to be used for data input and output; other wise, the unsealed
mass fr action will be used.
1. 5 NX, NY, NZ , NHCN.
NX - The number of nodes in the x-dir ection for car tesian coor dinates,
or r -dir ection for cylindr ical coor dinates.
NY - The number of nodes in the y-dir ection. Unused for cylindr ical
coor dinates, but a space in the input r ecor d must be included.
NZ - Number of nodes in the z-dir ection.
NHCN - Number of nodes for the heat-conduction boundar y condition. This
may be included only in a heat-tr anspor t simulation. These nodes
ar e used for the finite-differ ence solution of equations 2. 5. 5. 3a-d
and 2. 5. 5. 4a-d.
1. 6 NPTCBC, NFBC, NAIFC, NLBC, NHCBC, NWEL.
NPTCBC - Number of cells ( nodes) with a specified pr essur e, temper atur e,
and( or ) mass-fr action boundar y condition.
NFBC - Number of cells with a specified-flux boundar y condition; flow,
heat, and( or ) solute.
NAIFC - Number of cell faces with an aquifer -influence-boundar y condition,
NLBC - Number of cell faces with a leakage-boundar y condition.
NHCBC - Number of cell faces with a heat-conduction boundar y condition.
NWEL - Number of wells in the simulation r egion.
These values must be the exact counts for the simulation. A cell with mor e
than one face on the r egion boundar y may be counted mor e than once for the
above counts. A specified-value boundar y-condition cell may not have any
other type of boundar y condition.
191
1. 7 NPMZ .
NPMZ - Number of por ous medium zones in the r egion. Por ous medium
hydr aulic, ther mal-, and solute-tr anspor t pr oper ties var y by zone.
1. 8 SLMETH, LCROSD ( T/F) .
SLMETH - Solution method ( integer ) :
Enter 1 to select the dir ect, D4, matr ix-equation solver ; or
Enter 2 to select the iter ative, two-line, successive-over r elax-
ation, matr ix-equation solver .
LCROSD - Tr ue if the off-diagonal cr oss-disper sive ter ms in the heat and
solute equations ar e to be lumped into the diagonal ter ms
to give amplified coefficients. Other wise, the coefficients in
the disper sion tensor ar e computed explicitly in time. Lumping
the coefficients r educes stor age r equir ements and the number
of iter ative cycles of the flow, heat, and solute equations,
but it is an empir ical simplification.
1. 9 IBC by i,j,k r ange for excluded cells.
IBC - Index of cells excluded fr om the simulation r egion. For space
allocation, the location of the excluded cells must be known.
Excluded cells ar e denoted by IBC = -1.
1. 10 RDECHO ( T/F) .
RDECHO - Tr ue if a file is to be wr itten that echos the input data as
they ar e r ead that is used for locating data-input er r or s.
Static data - READ2.
The following data ar e invar iant thr oughout the simulation.
192
2. 1 PRTRE ( T/F) .
f t
PRTRE - Tr ue if a r ead-echo pr intout of data input by i,j,k r ange is
desir ed.
The following 12 r ecor ds descr ibe the gr idding of the simulation r egion.
2. 2A. 1 UNIGRX, UNIGRY, UNIGRZ ; All ( T/F) ; optional, used for car tesian-
coor dinate systems.
UNIGRi - Tr ue if the gr id in the ith dir ection is unifor m.
2. 2A. 2A X( 1) ,X( NX) ; Optional, used if unifor m gr id in the x-dir ection.
X( l) - Location of the fir st node point in the x-dir ection ( L) .
X( NX) - Location of the last node point in the x-dir ection ( L) .
2. 2A. 2B X( I) , 1=1 to NX; Optional, used for nonunifor m gr id in the
x-dir ection.
2. 2A. 3A Y( l) , Y( NY) ; Optional, used if unifor m gr id in the y-dir ection.
Y( l) - Location of the fir st node point in the y-dir ection ( L) .
Y( NY) - Location of the last node point in the y-dir ection ( L) .
2. 2A. 3B Y( J ) J =l to NY; Optional, used for nonunifor m gr id in the y-dir ection.
2. 2A. 4A Z ( l) , Z ( NZ ) ; Optional, used for unifor m gr id in the z-dir ection.
Z ( l) - Location of the fir st node point in the z-dir ection ( L) .
Z ( NZ ) - Location of the last node point in the z-dir ection ( L) .
2. 2A. 4B Z ( K) , K=l to NZ ; Optional, used for nonunifor m gr id in the z-dir ection,
193
2. 2B. 1A R( l) , R( NR) , ARGRID ( T/F) ; Optional, used for cylindr ical-coor dinate
systems.
R( l) - Inter ior r adius of cylindr ical-coor dinate system ( L) . Requir ed by
cylindr ical-coor dinate system.
R( NR) - Exter ior r adius of cylindr ical-coor dinate system ( L) . Requir ed
if a cylindr ical-coor dinate system.
ARGRID - Tr ue if automatic gr idding or node location in the r -dir ection
is desir ed. A logar ithmic spacing in R will be used accor ding
to equation 3. 1. 2. 1.
2. 2B. 1B R( I) , I = 1 to NX; Optional, used for user -specified r adial gr idding
for a cylindr ical-coor dinate system.
R( I) - Ar r ay of node locations along the r -axis ( L) . Requir ed by
cylindr ical-coor dinate system if automatic gr idding is not
selected.
2. 2B. 2 UNIGRZ ( T/F) .
2. 2B. 3A Z ( l) , Z ( NZ ) ; Optional, used if unifor m gr id in the z-dir ection for
cylindr ical coor dinates.
2. 2B. 3B Z ( K) , K = 1 to NZ ; Optional, used for nonunifor m gr id in the
z-dir ection for cylindr ical coor dinates.
Z ( K) - Ar r ay of node locations along the z-axis ( L) .
The following two r ecor ds descr ibe a tilted-coor dinate system.
2. 3. 1 TILT ( T/F) ; Optional, r equir ed only if a car tesian-coor dinate
system is used.
TILT - Tr ue if a tilted-coor dinate system is desir ed with the z-axis
not in the ver tical upwar d dir ection.
194
No tilt may be specified if a fr ee-sur face boundar y condition is to be
employed ( Recor d 2. 20) .
2. 3. 2 THETXZ , THETYZ , THETZ Z ; Optional, r equir ed only if a tilted-
coor dinate system is being used.
THETXZ - Angle that the x-axis makes with the ver tical upwar d
dir ection ( DEC) .
THETYZ - Angle that the y-axis makes with the ver tical upwar d
dir ection ( DEC) .
THETZ Z - Angle that the z-axis makes with the ver tical upwar d
dir ection ( DEG) .
Fluid pr oper ties
2. 4. 1 BP.
BP - Compr essibility of the fluid ( F/L 2 ) " .
Fluid density data
2. 4. 2 PRDEN, TRDEN, WO, DENFO.
PRDEN - Refer ence pr essur e for density ( r elative to atmospher ic)
( eq. 2. 2. 1. 1b) ( F/L 2 ) .
TRDEN - Refer ence temper atur e for density ( eq. 2. 2. 1. 1b) ( T) .
WO - Refer ence mass fr action for density ( eq. 2. 2. 1. 1b) and
minimum-mass fr action for scaling ( eq. 2. 2. 1. 2) and p p ter m
( eq. 2. 2. 1. 1c) ( -) . Needs to be zer o if solute decay takes
place. Should be zer o if solute tr anspor t is not being
simulated.
DENFO - Fluid density at the minimum solute mass fr action ( eq. 2. 2. 1. 1c
or eq. 2. 2. 1. 3b) ( M/L 3 ) . ( kg/m 3 ) or ( lb/ft 3 ) .
195
2. 4. 3 Wl, DENF1; Optional, r equir ed only if a solute tr anspor t is being
simulated.
Wl - Maximum-mass fr action for scaling ( eq. 2. 2. 1. 2) and p p ter m
( eq. 2. 2. 1. 1c) ( -) . Should be equal to or gr eater than the
maximum mass-fr action value specified by any boundar y
condition or initial condition.
DENF1 - Fluid density at the maximum solute mass fr action ( eq. 2. 2. 1. 1c
or eq. 2. 2. 1. 3b) ( M/L 3 ) ( kg/m 3 ) or ( lb/ft 3 ) .
If solute tr anspor t is being simulated and a scaled-mass fr action has been
selected for input and output ( SCALMF in r ecor d 1. 4) , WO and Wl ar e used to
per for m the scaling accor ding to equation 2. 2. 1. 2 and slope calculation of
equation 2. 2. 1. 3b.
Fluid-viscosity data
2. 5. 1 NOTVO, ( TVFO( I) , VISTFO( I) , I = 1 to NOTVO) ; Optional, r equir ed
if only flow; or flow and heat tr anspor t; or flow, heat and solute
tr anspor t ar e being simulated. Not used if only flow and solute
tr anspor t ar e being simulated.
NOTVO - Number of viscosity ver sus temper atur e points for fluid at
minimum or r efer ence solute-mass fr action ( minimum of one point) .
TVFO - Ar r ay of temper atur e points ( T) .
VISTFO - Ar r ay of viscosity points at minimum solute-mass fr action, WO,
( M/Lt) ( kg/m-s) or ( cP) .
2. 5. 2 NOTV1 ( TVF1( I) , VISTFl( I) I = 1 to NOTV1) ; Optional, r equir ed only
if heat and solute tr anspor t ar e being simulated.
NOTV1 - Number of viscosity ver sus temper atur e points for fluid at
maximum solute mass fr action ( minimum of one point) .
TVF1 - Ar r ay of temper atur e points ( T) .
VISTF1 - Ar r ay of viscosity points at maximum solute-mass fr action, Wl,
( M/Lt) , ( kg/m-s) or ( cP) .
196
2. 5. 3 NOCV, TRVIS, ( CVIS( I) , VISCTR( I) , I = 1 to NOCV) ; Optional, r equir ed
only if solute tr anspor t is being simulated.
NOCV - Number of viscosity ver sus mass-fr action points ( minimum of two
points) .
TRVIS - Refer ence temper atur e for viscosity ver sus mass-fr action data ( T)
CVIS - Ar r ay of mass-fr action ( or scaled-mass-fr action) points ( -) .
VISCTR - Ar r ay of viscosity points for fluid at r efer ence temper atur e
( M/Lt) , ( kg/m-s) or ( cP) .
If only solute tr anspor t is being simulated, only r ecor d number 2. 5. 3 is
needed fr om this gr oup.
Refer ence condition infor mation
2. 6. 1 PAATM.
PAATM - Atmospher ic absolute-pr essur e value used to r elate gage
pr essur e to absolute pr essur e ( F/L 2 ) .
If zer o is enter ed, standar d atmospher ic pr essur e of 1. 01325 X 10 5 Pa is used.
2. 6. 2 POH, TOH.
POH - Refer ence pr essur e ( r elative to atmospher ic) for enthalpy
var iations, P , ( F/L 2 ) . This value should be within the r ange
On
of pr essur e to be simulated.
TOH - Refer ence temper atur e for enthalpy var iations or the
constant temper atur e for isother mal simulations, T ( T) .
on
This value should be within the r ange of temper atur e to be
simulated.
These values ar e used in equation 2. 2. 3. 1c.
197
Fluid ther mal pr oper ties
2. 7 CPF, KTHF, BT; Optional, r equir ed only if heat tr anspor t is being
simulated.
CPF - Fluid heat capacity at constant pr essur e ( FL/M-T) . An aver age
value for the r ange of solute concentr ation and temper atur e to
be simulated should be used ( eq. 2. 2. 3. 1b and eq. 2. 2. 3. 1c) .
KHTF - Fluid ther mal conductivity ( F/t-T) . An aver age value for the
r ange of solute concentr ation and temper atur e to be simulated
should be used.
BT - Fluid coefficient of ther mal expansion ( T ) . An aver age value for
the r ange of solute concentr ation and temper atur e to be simulated
should be used.
Solute infor mation
2. 8. 1 DM, DECLAM; Optional, r equir ed only if solute tr anspor t is being
simulated.
DM - Effective molecular diffusivity for the solute in the por ous
media ( L 2 /t) .
DECLAM - Solute-decay-r ate constant ( t~ ) .
The following two r ecor ds descr ibe the zonation of the simulation r egion.
2. 9. 1 IPMZ , IIZ ( IPMZ ) I2Z ( IPMZ ) ,J 1Z ( IPMZ ) ,J 2Z ( IPMZ ) ,K1Z ( IPMZ ) ,K2Z ( IPMZ ) .
IMPZ - Por ous-medium zone number .
Recor ds of this for m define the zones within the simulation r egion and
assign zone number s. These zones ar e used to assign values to the por ous-
medium pr oper ties. The r anges of the indices in the I, J , and K dir ections
define the r ectangular pr ism for a given zone. The zones must be convex
and non-over lapping as explained in section 3. 1 and the entir e simulation
198
r egion must be cover ed by the set of zones. No zones may be defined that

include elements outside the simulation r egion. For cylindr ical coor dinates,
J 1Z and J 2Z must equal 1. The subscr ipt IPMZ identifies data that ar e input
by zone number in subsequent r ecor ds. The number of 2. 9. 1 r ecor ds must
equal NPMZ .
2. 9. 2 End the input with 0 / .
Por ous-media pr oper ties
2. 10. 1 KXX( IPMZ ) , KYY( IPMZ ) , KZ Z ( IPMZ ) ; IPMZ = 1 to NPMZ .
KXX - Per meability in the x-dir ection or r -dir ection for zone IPMZ ( L 2 ) .
KYY - Per meability in the y-dir ection for zone IPMZ ( L 2 ) . Not used for
cylindr ical coor dinates, but a zer o or blank space must be
indicated in the input r ecor d.
KZ Z - Per meability in the z-dir ection for zone IPMZ ( L 2 ) .
^ 2. 10. 2 POROS( IPMZ ) , IPMZ = 1 to NPMZ .
POROS - Por osity of the medium in zone IPMZ ( -) .
2. 10. 3 ABPM( IPMZ ) , IPMZ = 1 to NPMZ .
ABPM - Por ous-medium bulk ver tical compr essibility in zone IPMZ
( F/L 2 ) . This compr essibility is deter mined on a fixed mass
of por ous medium under going ver tical compr ession.
Por ous-media ther mal pr oper ties
2. 11. 1 RCPPM( IPMZ ) , IPMZ = 1 to NPMZ ; Optional, r equir ed only if heat
tr anspor t is being simulated.
RCPPM - Heat capacity of the por ous-medium solid phase per unit volume
for zone IPMZ ( F/L 2 -T) .
199
2. 11. 2 KTXPM( IPMZ ) , KTYPM( IPMZ ) , KTZ PM( IPMZ ) , IPMZ = 1 to NPMZ ; Optional,
r equir ed only if heat tr anspor t is being simulated.
KTXPM - Ther mal conductivity of the por ous medium in the x-dir ection for
zone IPMZ ( F/t-T) .
KTYPM - Ther mal conductivity of the por ous medium in the y-dir ection
for zone IPMZ ( F/t-T) . Not used if cylindr ical coor dinates, but
a zer o or a blank space in the input file must be denoted.
KTZ PM - Ther mal conductivity of the por ous medium in the z-dir ection
for zone IPMZ ( F/t-T) .
Solute and ther mal disper sion infor mation
2. 12 ALPHL( IPMZ ) , ALPHT( IPMZ ) , IPMZ = 1 to NPMZ ; Optional, r equir ed only
if heat or solute tr anspor t is being simulated.
ALPHL - Longitudinal disper sivity for zone IPMZ ( L) .
ALPHT - Tr ansver se disper sivity for zone IPMZ ( L) .
Solute sor ption infor mation
2. 13 DBKD( IPMZ ) IPMZ = 1 to NPMZ ; Optional, r equir ed only if solute
tr anspor t is being simulated.
DBKD - Dimensionless linear -equilibr ium-distr ibution coefficient. This
is the por ous-medium bulk density times the distr ibution
coefficient ( -) .
Well-model infor mation
2. 14. 1 RDWDEF ( T/F) ; Optional, r equir ed only if ther e ar e wells
in the simulation r egion.
RDWDEF - Tr ue if well definition data ar e to be r ead.
200
2. 14. 2 IMPQW ( T/F) ; Optional, r equir ed only if ther e ar e wells in the r egion
and car tesian coor dinates ar e being used.
IMPQW - Tr ue if semi-implicit well-flow calculations ar e to be made.
Other wise, well-flow r ates ar e calculated explicitly at the
beginning of the time step.
Recor d lines 2. 14. 3-6 ar e r epeated as often as necessar y for each well in the
simulation. Each well must be defined at this point, whether or not it is
active at the star t of the simulation.
2. 14. 3 IWEL, IW, J W, LCBOTW, LCTOPW, WBOD, WQMETH; Optional, r equir ed only
if ther e ar e wells in the_ simulation r egion and well-definition
data ar e to be r ead.
IWEL - Well number .
IW - Cell number in x-dir ection of well location.
J W - Cell number in y-dir ection of well location. Not used in
cylindr ical coor dinates, but a zer o or a blank entr y must be
included.
LCBOTW - Cell number in z-dir ection of lower most completion layer for
the well.
LCTOPW - Cell number in z-dir ection of upper most completion layer for
the well. This is the location at which the dependent-
var iable data ar e taken if this is an obser vation well.
WBOD - Well bor e outside diameter . This is the dr illed diameter or
diameter of the scr een or per for ated casing ( L) .
WQMETH - Index for well-flow calculation method ( integer ) .
10 - Specified well-flow r ate with allocation by mobility
and pr essur e differ ence.
11 - Specified well-flow r ate with allocation by mobility.
20 - Specified pr essur e at well datum with allocation by mobility
and pr essur e differ ence.
201
30 - Specified well-flow r ate with a limiting pr essur e at well
datum. Flow-r ate allocation by mobility and pr essur e
differ ence.
40 - Specified sur face pr essur e with allocation by mobility and
pr essur e differ ence. Well-r iser calculations will
be per for med.
50 - Specified sur face-flow r ate with limiting sur face pr essur e.
Allocation by mobility and pr essur e differ ence. Well-r iser
calculations will be per for med.
0 - Obser vation well or abandoned well.
2. 14. 4 WCF( L) , L = 1 to NZ -1; Optional, r equir ed only if ther e ar e wells
in the simulation r egion and well-definition data ar e to be r ead.
WCF - Well-completion-factor . ar r ay on an element-by-element basis ( -) .
Element L goes fr om the node at z-level L to the node at z-level
L+ l. An element completion factor of one means the geometr ic-mean
of the hor izontal per meability for that element will be used in
the well index. An element completion factor of zer o means the
well is cased off fr om the aquifer in that element. A r educed
per meability ar ound the well bor e can be appr oximately r epr esented
by specifying a completion factor less than one. Note that this
is not the same as a well skin factor , which is not included in
the pr esent ver sion of the pr ogr am. If WCF is zer o for the
element between LCBOTW and LCBOTW+ 1 or for the element between
LCTOPW-1 and LCTOPW, then LCBOTW or LCTOPW should be adjusted
as necessar y to r ange fr om the bottom to the top completion
layer that communicate with the aquifer . The well-completion
factor also can be used to compute an appr oximate effective
per meability for a well that is completed in a cell that
contains multiple zones of differ ent per meability.
2. 14. 5 WRISL, WRID, WRRUF, WRANGL; Optional, r equir ed only if well-
definition data ar e to be r ead and well-r iser calculations ar e to be
made ( WQMETH is 40 or 50) .
202
WRISL - Well r iser -pipe length ( L) .
WRID - Well r iser -pipe inside diameter ( L) .
WRRUF - Well r iser -pipe r oughness factor ( L) ( see table 2. 1) .
WRANGL - Well r iser -pipe angle with ver tical dir ection ( DEG) .
2. 14. 6 HTCWR, DTHAWR, KTHAWR, KTHWR, TABWR, TATWR; Optional, r equir ed
only for heat-tr anspor t simulations, and if well-r iser calculations
ar e to be done.
HTCWR - Heat-tr ansfer coefficient fr om the fluid to the well-r iser
pipe ( E/tL 2 T) .
DTHAWR - Ther mal diffusivity of the medium adjacent to the well-r iser
pipe ( L 2 /t) .
KTHAWR - Ther mal conductivity of the medium adjacent to the well-r iser
pipe ( F/t-T) .
KTHWR - Ther mal conductivity of the well-r iser pipe ( F/t-T) .
TABWR - Ambient temper atur e at the bottom of the well-r iser pipe ( T) .
TATWR - Ambient temper atur e at the top of the well-r iser pipe ( T) .
2. 14. 7 End this data set with 0 /.
2. 14. 8 MXITQW, TOLDPW, TOLFPW, TOLQW, DAMWRC, DZ MIN, EPSWR; Optional,
r equir ed only if wells ar e in the r egion, and if well-r iser calculations
ar e to be done.
MXITQW - Maximum number of iter ations allowed for the well-flow r ate
allocation calculation. Default of 20.
TOLDPW - Toler ance on the change in well-r iser pr essur e for the well-
r iser iter ative calculation ( F/L 2 ) . Default of 6xlO~ 3 Pa.
This is the pr imar y conver gence test.
TOLFPW - Toler ance on the fr actional change in well-r iser pr essur e for
the well-r iser iter ative calculation. Default of 0. 001. This
is the secondar y conver gence test.
203
TOLQW - Toler ance on the fr actional change in well flow r ate because of
temper atur e and mass-fr action changes for the sour ce ter m in the
flow equation. Default of 0. 001. This is the ter tiar y
conver gence test.
DAMWRC - Damping factor for well-pr essur e adjustment dur ing the
iter ations for allocating flow r ates. Default of 2.
DZ MIN - Minimum value of step length along the well r iser ( L) .
Default of I per cent of r iser length.
EPSWR - Fr actional toler ance for the integr ation of the pr essur e and
temper atur e equations along the well r iser . Default of 0. 001.
Boundar y-condition infor mation
Specified value
2. 15 IBC by i,j,k r ange; Optional, r equir ed only if specified value
boundar y-condition cells ar e pr esent.
IBC - Index of boundar y-condition type. This is in the for m nj^na
wher e ni r efer s to pr essur e; n r efer s to temper atur e; and
na r efer s to mass fr action. The value for n. is set to I to
indicate that a specified value boundar y condition for var iable
i exists at that cell.
Remember that a specified value for cell r emoves that cell fr om the calculation.
Ther efor e, no other boundar y conditions at that cell can be specified for the
equation concer ned.
Specified flux
2. 16 IBC by i,j,k r ange; Optional, r equir ed only if specified flux boundar y-
condition cells ar e pr esent.
IBC - Index of boundar y-condition type. This is in the for m niOOn4 n 5 n 6
wher e ^=1,2,3, meaning that the flux is thr ough the x,y, or z
boundar y face r espectively. Values for n^ ns, and ne ar e set to
204
2 to indicate that a specified flux boundar y condition, for a
chosen equation, is r equir ed at that cell, wher e 0 . 4 r efer s to the
flow equation, ns r efer s to the heat-tr anspor t equation, and HQ
r efer s to the solute-tr anspor t equation.
Aquifer leakage
2. 17. 1 IBC by i,j,k r ange for aquifer -leakage boundar y cells; Optional,
r equir ed only if leakage boundar y conditions ar e being used.
IBC - Index of boundar y-condition type. It is of the for m njOOSOO for
aquifer leakage, wher e nj indicates the dir ection of the nor mal
to the leakage boundar y face. Values for nj ar e 1 for the
x-dir ection; 2 for the y-dir ection; and 3 for the z-dir ection.
The number 3 in the hundr eds place denotes an aquifer -leakage
boundar y condition.
2. 17. 2 KLBC, BBLBC, Z ELBC by i,j,k r ange; Optional, r equir ed only if leakage
boundar y conditions ar e being used.
KLBC - Per meability of confining layer for aquifer -leakage boundar y
condition ( L 2 ) . Appear s in equations 2. 5. 3. la and 3. 4. 3. la.
BBLBC - Confining-layer thickness for leakage boundar y condition ( L) .
Z ELBC - Elevation of the far side of the confining layer away fr om
the simulation r egion ( L) .
For leakage acr oss later al boundar ies of the simulation r egion, Z ELBC is
automatically set equal to the elevation of the cor r esponding boundar y node.
River leakage
2. 17. 3 I1,I2,J 1,J 2, KRBC, BBRBC, Z ERBC; Optional, r equir ed only if the
r iver -leakage boundar y condition is being used.
205
I1,I2,J 1,J 2 - Node or cell number r anges in the x and y dir ections
for a r iver -leakage boundar y-condition segment. River
segments ar e lines in the x-, y-, or diagonal dir ection.
KRBC - Per meability multiplied by effective-r iver bed-ar ea factor
for r iver -leakage boundar y-condition ( L 2 ) . The effective-
r iver bed-ar ea factor is the r atio of the r iver bed ar ea to
the boundar y-face ar ea for a given cell.
BBRBC - Thickness of the confining layer that for ms the r iver bed ( L) .
Z ERBC - Elevation of the top of the confining layer that for ms the
r iver bed defined in figur e 2. 4 ( L) .
Use as many 2. 17. 3 r ecor ds as necessar y to descr ibe the r iver .
2. 17. 4 End this data set ( r ecor ds 2. 17. 3) with 0 /.
Aquifer -influence functions
2. 18. 1 IBC by i,j,k r ange for aquifer -influence-function boundar y cells;
Optional r equir ed only if aquifer -influence-function boundar y conditions
ar e being used.
IBC - Index of boundar y-condition type. It is in the for m n 1 00400
for aquifer -influence functions, wher e nx indicates the dir ection
of the nor mal to the influence-function-boundar y face. Values for
n^ ar e 1 for the x-dir ection; 2 for the y-dir ection; and 3 for
the z-dir ection. The number 4 in the hundr eds place denotes an
aquifer -influence-function boundar y condition.
2. 18. 2 UVAIFC by i,j,k r ange; Optional, r equir ed only if aquifer -influence
functions ar e used.
UVAIFC - Tempor ar y stor age for input of user -specified factor s for
aquifer -influence-function spatial allocation.
206
These factor s ar e defined on a zonal basis, so the factor for all
boundar y zones which include a common cell for which an aquifer -influence-
function boundar y condition applies must be the same. If default weighting of
the aquifer -influence functions in pr opor tion to their boundar y-cell facial
ar ea is desir ed, no values for UVAIBC need to be enter ed ( except the closing
0 /) .
2. 18. 3 IAIF; Optional, r equir ed only if aquifer -influence functions ar e
being used.
IAIF - Index of aquifer -influence function.
1 - Pot aquifer for outer -aquifer r egion.
2 - Tr ansient-aquifer influence function with calculation
using the Car ter -Tr acy appr oximation.
2. 18. 4 KOAR, ABOAR, VISOAR, POROAR, BOAR, RIOAR, ANGOAR; Optional, r equir ed
only if tr ansient-aquifer -influence functions ar e being used.
KOAR - Per meability for the outer -aquifer r egion ( L 2 ) .
ABOAR - Por ous-medium bulk ver tical compr essibility for the outer -
aquifer r egion ( F/L 2 ) " 1 .
VISOAR - Viscosity of the fluid in the outer -aquifer r egion ( M/Lt) ,
( kg/m-s) or ( cP) .
POROAR - Por osity for the outer -aquifer r egion ( -) .
BOAR - Total thickness of the outer -aquifer r egion ( L) .
RIOAR - Radius of the equivalent cylinder that contains the inner -
aquifer r egion ( L) . Usually deter mined by equation 3. 4. 4. 2. 1.
ANGOAR - Angle of influence of the outer -aquifer r egion ( DEG. ) .
This is the angle subtended by the par t of the equivalent
cylindr ical boundar y that is subject to flux deter mined by the
aquifer -influence function.
The following thr ee r ecor ds descr ibe the gr idding and par ameter s for heat-
conduction boundar y conditions.
207
2. 19. 1 IBC by i,j,k r ange for heat-conduction boundar y-condition nodes;
Optional, r equir ed only if a heat simulation, and if heat-conduction
boundar y condition cells ar e to be used.
IBC - Index of boundar y-condition type, denoted by a number in the
for m niOOOAO wher e ni indicates the dir ection of the outwar d
nor mal to the heat-conduction boundar y-condition cell face. The
values for ni ar e: 1 for the x-dir ection; 2 for the y-dir ection;
and 3 for the z-dir ection. The signs of the nor mal is disr egar ded
The 4 indicates that this cell has a heat-conduction boundar y
condition on one of its faces. Only one face of a given cell can
be assigned a heat-conduction boundar y condition.
2. 19. 2 Z HCBC( K) K = 1 to NHCN; Optional, r equir ed if heat simulation is
being done, and ther e ar e heat-conduction boundar ies ( NHCBC > 0) .
Z HCBC - Ar r ay of node distances along the outwar d pointing nor mal fr om
a heat-conduction boundar y sur face ( L) . The fir st value must
be zer o. All heat-conduction boundar y-condition cells use
the same nodal distr ibution.
2. 19. 3 UDTHHC by i,j,k r ange for heat-conduction boundar y-condition cells;
Optional, r equir ed only if a heat simulation, and if ther e ar e heat-
conduction boundar y-condition cells.
UDTHHC - Tempor ar y stor age for input of ther mal diffusivity of the
heat-conducting medium outside the simulation r egion as a
function of boundar y-cell location ( L 2 /t) .
2. 19. 4 UKHCBC by i,j,k r ange for heat-conduction boundar y-condition cells;
Optional, r equir ed only if a heat simulation, and if ther e ar e heat-
conduction boundar y-condition cells.
UKHCBC - Tempor ar y stor age for input of ther mal conductivity of the
heat-conducting medium outside the simulation r egion as a
function of boundar y-cell location ( E/L-t-T) .
208
Fr ee-sur face boundar y condition
2. 20 FRESUR ( T/F) , PRTCCM ( T/F) .
FRESUR - Tr ue if the r egion is unconfined, so that a fr ee-sur face
boundar y exists.
PRTCCM - Tr ue if a message is to be pr inted when a fr ee sur face r ises
above the top of a cell or falls below the bottom of a cell,
or if a cell below the upper most layer becomes unsatur ated.
Initial conditions
2. 21. 1 ICHYDP ( T/F) , ICT ( T/F) , ICC ( T/F) .
ICHYDP - Tr ue if initial condition of hydr ostatic pr essur e
distr ibution is to be specified.
ICT - Tr ue if an initial-condition temper atur e distr ibution is to be
specified.
ICC - Tr ue if an initial-condition mass-fr action distr ibution is
to be specified.
2. 21. 2 ICHWT ( T/F) ; Optional, r equir ed only if a fr ee-sur face boundar y exists
ICHWT - Tr ue if an initial-condition water -table-elevation distr ibution
is to be input.
2. 21. 3A Z PINIT, PINIT; Optional, r equir ed only if an initial-condition
hydr ostatic-pr essur e distr ibution is being specified.
Z PINIT - Elevation of the initial-condition pr essur e ( L) .
PINIT - Pr essur e for hydr ostatic, initial-condition distr ibution ( F/L 2 ) .
2. 21. 38 P by i,j,k r ange; Optional, r equir ed only if a non-hydr ostatic
pr essur e distr ibution is being specified as an initial condition.
P - Pr essur e distr ibution for the initial condition ( F/L 2 ) .
209
2. 21. 3C HWT by i,j,k r ange; Optional, r equir ed only if desir ed in
conjunction with a fr ee-sur face boundar y condition.
HWT - Water -table-elevation distr ibution for the initial condition ( L) .
Specified for the upper layer of cells only.
2. 21. 4A NZ TPRO ( Z T( I) , TVD( I) ; I = 1 to NZ TPRO) ; Optional, r equir ed only if
a heat simulation is being done.
NZ TPRO - Number of points in the temper atur e-ver sus-depth pr ofile for
initial-condition temper atur e distr ibution. Limit of 10.
Z T - Ar r ay of locations along the z-axis for initial-temper atur e
distr ibution ( L) . These locations must span the entir e
z-axis r ange of the r egion.
TVD - Ar r ay of initial temper atur es along the z-axis ( T) .
2. 21. 4B T by i,j,k r ange; Optional, r equir ed only if ICT is tr ue.
T - Temper atur e distr ibution for the initial condition ( T) .
2. 21. 5 NZ TPHC, Z THC( I) , TVZ HC( I) , I = 1 to NZ TPHC; Optional, r equir ed only
if a heat-tr anspor t simulation is being done, and if ther e ar e heat-
conduction boundar y conditions.
NZ TPHC - Number of points in the outwar d nor mal dir ection to the heat-
conduction boundar y-condition sur faces for initial-condition-
temper atur e pr ofile. Limit of 5.
Z THC - Ar r ay of node locations in the outwar d nor mal dir ection for
initial-condition-temper atur e pr ofile for heat-conduction
boundar y-condition cell faces ( L) . The fir st value must be
zer o, and these nodes must span the mesh defined by Z HCBC in
r ecor d 2. 19. 2.
TVZ HC - Ar r ay for the initial-condition temper atur e-pr ofile values
for heat-conduction boundar y-condition cell faces ( T) .
210
The same initial-condition pr ofile is used for each heat-conduction boundar y
condition cell.
2. 21. 6 C by i,j,k r ange; Optional, r equir ed only if ICC is tr ue.
C - Mass-fr action ( or scaled mass fr action) distr ibution for the
initial condition ( -) .
Calculation infor mation
2. 22. 1 FDSMTH, FDTMTH.
FDSMTH - Factor for spatial-discr etization method.
0. 5 - center ed-in-space differ encing used for advective ter ms.
0 - upstr eam differ encing in space used for advective ter ms.
FDTMTH - Factor for tempor al-discr etization method.
0. 5 - center ed-in-time or Cr ank-Nicholson differ encing used.
1. - backwar d-in-time or fully-implicit differ encing used.
2. 22. 2 TOLDEN, MAXITN.
TOLDEN - Toler ance in fr actional change in density for conver gence
over a solution cycle of flow, heat, and solute equations at
a given time plane. Default set at 0. 001.
MAXITN - Maximum number of iter ations allowed for a cycle of pr essur e,
temper atur e, and mass-fr action solutions allowed at a given
time plane. Default set at 5.
2. 22. 3 NTSOPT, EPSSOR, EPSOMG, MAXIT1, MAXIT2; Optional, r equir ed only
if the two-line, successive-over r elaxation method for solving
the system matr ix equations is selected.
211
NTSOPT - Number of time steps between r ecalculations of the optimum-
over r elaxation par ameter . Default set at 5.
EPSSOR - Toler ance for the two-line, successive-over r elaxation iter ative
solution of the matr ix equations at each time plane. Default
set at 1 x 10~ 5 . The maximum fr actional change in any of the
values of the dependent var iable must be less than or equal to
this toler ance times ( 2-U) ,_) .
opt
EPSOMG - Toler ance on the fr actional change in the over r elaxation
par ameter dur ing the iter ative calculation to deter mine the
optimum value. Default set to 0. 2.
MAXIT1 - Maximum number of iter ations allowed for the calculation of
the optimum over r elaxation par ameter . Default set at 50.
MAXIT2 - Maximum number of iter ations allowed for the solution of the
matr ix equations. Default set at 100.
Output of static data
2. 23. 1 PRTPMP ( T/F) , PRTFP ( T/F) , PRTIC ( T/F) , PRTBC ( T/F) , PRTSLM ( T/F) ,
PRTWEL ( T/F) .
PRTPMP - Tr ue if a pr intout of por ous-media pr oper ties is desir ed.
PRTFP - Tr ue if a pr intout of fluid pr oper ties is desir ed.
PRTIC - Tr ue if a pr intout of initial conditions is desir ed.
PRTBC - Tr ue if a pr intout of static boundar y-condition infor mation
is desir ed.
PRTSLM - Tr ue if a pr intout of solution-method infor mation is desir ed.
PRTWEL - Tr ue if a pr intout of static-well bor e infor mation is desir ed.
2. 23. 2 IPRPTC, PRTDV ( T/F) ; Optional, r equir ed only if initial-condition
pr intouts of the dependent var iables ar e desir ed.
212
IPRPTC - Index of pr intout for initial-condition infor mation. It is
of the for m ni^na, wher e n. is set to 1 for pr intout of the
ith var iable, other wise n. is set to 0. The var iables ar e ni
' i
for pr essur e; 0 . 2 for temper atur e; and 0 . 3 for mass fr action.
In addition, n^ is set to 2 for both pr essur e and
potentiometr ic head to be pr inted for isother mal cases; 0 . 2 is
set to 2 for both temper atur e and fluid enthalpy to be pr inted,
PRTDV - Tr ue if a pr intout of the density and viscosity ar r ays
is desir ed.
2. 23. 3 ORENPR; Optional, r equir ed only for a car tesian-coor dinate system.
ORENPR - Index for or ientation of the ar r ay pr intouts ( integer ) ;
12 - Means x-y pr intouts for each plane along the z-axis,
ar eal layer s.
13 - Means x-z ( or r -z) pr intouts for each plane along the
y-axis, ver tical slices.
A negative value means the y or z-axis is positive down the page.
2. 23. 4 PLTZ ON ( T/F) ; Optional, r equir ed only if pr intout of por ous-media
pr oper ties has been r equested.
PLTZ ON - Tr ue if a line-pr inter plot of the por ous-media pr oper ty
zones is desir ed.
2. 23. 5 OCPLOT ( T/F) .
OCPLOT - Tr ue if plots of obser ved and calculated values of the
dependent var iables ar e to be plotted ver sus time at the end
of the simulation.
213
Tr ansient data - READS
Gr oups of tr ansient data ar e r ead by subr outine READS; one at the beginning
and other s dur ing the simulation, as necessar y, whenever sour ces, boundar y
conditions, calculation par ameter s, or output options ar e to be changed.
Only the par ameter s that ar e to be changed need to be input. The r emaining
par ameter s will keep their pr evious values.
3. 1 THRU ( T/F) .
THRU - Tr ue if the simulation is thr ough, and the closing pr ocedur es
can begin. Pr oceed to r ecor d 3. 99 if the simulation is finished,
Well infor mation
3. 2. 1 RDWFLO ( T/F) , RDWHD ( T/F) ; Optional, r equir ed only if ther e ar e wells
in the simulation r egion.
RDWFLO - Tr ue if well-flow-r ate data is to be r ead at this time.
RDWHD - Tr ue if well-head data is to be r ead at this time.
3. 2. 2 IWEL, QWV, PWSUR, PWKT, TWSRKT, CWKT; Optional, r equir ed only if
well-flow or well-head data ar e to be r ead at this time.
IWEL - Well number .
QWV - Volumetr ic flow r ate for this well ( L 3 /t) , ( /s) or ( ft 3 /d) .
PWSUR - Pr essur e at the land sur face for this well ( F/L 2 ) .
Used when sur face conditions ar e specified and the well-r iser
calculation is to be done.
PWKT - Pr essur e at the well datum for this well ( F/L 2 ) .
Used when well-datum conditions ar e specified, and no well-r iser
calculation is to be done.
TWSRKT - Fluid temper atur e at the land sur face or well datum for this
well ( T) . Used when sur face conditions ar e specified for an
injection well, and used for the well-datum value, when
well-datum conditions ar e specified.
214
CWKT - Mass fr action ( or scaled-mass fr action) at the well datum for
this well ( -) . Sur face and well-datum concentr ations ar e equal,
so this var iable also is used to specify sur face conditions for
an injection well.
As many r ecor ds of type 3. 2. 2 ar e used as necessar y to define conditions at
all the wells. Data do not have to be input for any well that does not have
its conditions changed at this time.
3. 2. 3 End this data set with 0 /.
Boundar y-condition infor mation
Specified value
3. 3. 1 RDSPBC ( T/F) , RDSTBC ( T/F) , RDSCBC ( T/F) ; Optional, r equir ed only if
ther e ar e specified-pr essur e, temper atur e or mass-fr action boundar y-
condition cells.
RDSPBC - Tr ue if specified-pr essur e boundar y-condition data ar e to
be r ead at this time.
RDSTBC - Tr ue if specified-temper atur e boundar y-condition data ar e
to be r ead at this time.
RDSCBC - Tr ue if specified mass-fr action boundar y-condition data
ar e to be r ead at this time.
3. 3. 2 PNP by i,j,k r ange; Optional, r equir ed only if specified-pr essur e
boundar y-condition values ar e to be input.
PNP - Pr essur e at specified-pr essur e boundar y-condition nodes ( F/L 2 ) .
3. 3. 3 TSBC by i,j,k r ange; Optional, r equir ed only if specified-pr essur e
boundar y-condition values ar e to be r ead, and if a heat-tr anspor t
simulation is being done.
215
TSBC - Temper atur e associated with a specified-pr essur e boundar y
condition node ( T) . If inflow occur s, this temper atur e will
deter mine the heat-inflow r ate.
3. 3. 4 CSBC by i,j,k r ange; Optional, r equir ed only if specified-pr essur e
boundar y-condition values ar e to be r ead, and if solute tr anspor t
is being simulated.
CSBC - Mass fr action ( or scaled-mass fr action) associated with a
specified-pr essur e boundar y-condition node ( -) . If inflow
occur s, this mass fr action will deter mine the solute-inflow
r ate.
3. 3. 5 TNP by i,j,k r ange; Optional, r equir ed only if specified-temper atur e
boundar y-condition data ar e to be r ead.
TNP - Temper atur e at specified-temper atur e boundar y-condition nodes
( T) .
3. 3. 6 CNP by i,j,k r ange; Optional, r equir ed only if specified mass-
fr action values ar e to be input.
CNP - Mass fr action ( or scaled-mass fr action) for specified mass-
fr action boundar y-condition nodes.
Specified flux
3. 4. 1 RDFLXQ ( T/F) , RDFLXH ( T/F) , RDFLXS ( T/F) ; Optional, r equir ed only if
specified-flux boundar y conditions exist.
RDFLXQ - Tr ue if specified fluid-flux values ar e to be r ead at this
time.
RDFLXH - Tr ue if specified heat-flux values ar e to be r ead at this
time.
216
RDFLXS - Tr ue if specified solute-flux values ar e to be r ead at this
time.
3. 4. 2 QFFX, QFFY, QFFZ by i,j,k r ange; Optional, r equir ed only if
specified fluid-flux values ar e to be r ead at this time.
QFFX, QFFY, QFFZ - Components of the fluid-flux vector for a boundar y
cell in the x,y, and z-coor dinate dir ections, r espectively
( L 3 /L 2 t) .
3. 4. 3 UDENBC by i,j,k r ange; Optional, r equir ed only if specified fluid-
fluxes values ar e to be r ead at this time.
UDENBC - Density associated with specified-fluid flux ( M/L 3 ) ; ( kg/m 3 ) or
( lb/ft 3 ) . If inflow, this density deter mines the mass flux.
3. 4. 4 TFLX by i,j,k r ange; Optional, r equir ed only if specified fluid
fluxes ar e to be r ead at this time, and if heat tr anspor t is being
simulated.
TFLX - Temper atur e associated with specified fluid flux ( T) . If inflow,
this temper atur e deter mines the heat flux.
3. 4. 5 CFLX by i,j,k r ange; Optional, r equir ed only if specified fluid
fluxes ar e to be r ead at this time, and if solute tr anspor t is
being simulated.
CFLX - Mass fr action ( or scaled mass fr action) associated with specified
fluid flux ( -) . If inflow, this mass fr action deter mines the
solute flux.
3. 4. 6 QHFX, QHFY, QHFZ by i,j,k r ange; Optional, r equir ed only if
specified heat-flux values ar e to be r ead at this time.
217
QHFX, QHFY, QHFZ - Components of the specified heat-flux vector for
a boundar y cell in the x,y and z-coor dinate dir ections
r espectively. Heat flux should be specified only thr ough faces
wher e ther e is no fluid flux ( E/L 2 -t) .
3. 4. 7 QSFX, QSFY, QSFZ by i,j,k r ange; Optional, r equir ed only if
specified solute-flux values ar e to be r ead at this time.
QSFX, QSFY, QSFZ - Components of the specified solute flux for a
boundar y cell in the x,y and z coor dinate dir ections r espectively.
Solute flux should be specified only thr ough faces wher e ther e is
no fluid flux ( M/L 2 -t) .
Leakage boundar y conditions
3. 5. 1 RDLBC( T/F) ; Optional, r equir ed only if leakage boundar y-condition
cells ar e employed.
RDLBC - Tr ue if leakage boundar y-condition data ar e to be r ead this
time.
3. 5. 2 PHILBC, DENLBC, VISLBC by i,j,k r ange; Optional, r equir ed only if
leakage boundar y-condition data ar e to be r ead at this time.
PHILBC - Potential ener gy per unit mass of fluid ( eq. 2. 5. 3. 1. 1b) on the
other side of the aquitar d fr om the simulation r egion ( E/M) .
DENLBC - Density of the fluid on the other side of the aquitar d ( M/L 3 ) ,
( kg/m 3 ) or ( lb/ft 3 ) .
VISLBC - Viscosity of the fluid on the other side of the aquitar d
( M/L-t) ; ( kg/m-s) or ( cP) .
3. 5. 3 TLBC by i,j,k r ange; Optional, r equir ed only if leakage boundar y-
condition data ar e to be r ead at this time, and if heat tr anspor t
is being simulated.
218
TLBC - Temper atur e of the fluid on the other side of the aquitar d ( T) .
3. 5. 4 CLBC by i,j,k r ange; Optional, r equir ed only if leakage boundar y-
condition data ar e to be r ead at this time, and if solute tr anspor t
is being simulated.
CLBC - Solute-mass fr action ( or scaled-mass fr action) on the other side
of the aquitar d ( -) .
River leakage
3. 5. 5 I1,I2,J 1,J 2, HRBC, DENRBC, VISRBC, TRBC, CRBC; Optional, r equir ed
only if r iver -leakage boundar y-condition data ar e to be r ead at this
time.
I1,I2,J 1,J 2 - Node or cell number r anges in the x and y dir ections
for a r iver -leakage boundar y-condition segment. They should
cor r espond to the segments used to define the r iver in data r ecor d
2. 22. 4.
HRBC - Potentiometr ic head in the r iver ( L) .
DENRBC - Density of the r iver fluid ( M/L 3 ) ; ( kg/m 3 ) or ( lb/ft 3 ) .
VISRBC - Viscosity of the r iver fluid ( M/L-t) ; ( kg/m-s) or ( cP) .
TRBC - Temper atur e of the r iver fluid ( T) .
CRBC - Solute-mass fr action ( or scaled-mass fr action) of the r iver
fluid ( -) .
As many r ecor ds of type 3. 5. 5 ar e used as necessar y to include all the cells
at which a r iver -leakage boundar y condition exists.
3. 5. 6 End this data set ( r ecor d 3. 5. 5) with 0 /.
Aquifer influence functions
3. 6. 1 RDAIF ( T/F) ; Optional, r equir ed only if aquifer -influence-function
boundar y-condition cells ar e employed.
219
KDAIF - Tr ue if aquifer -influence-function boundar y-condition data
ar e to be r ead at this time.
3. 6. 2 DENOAR by i,j,k r ange; Optional, r equir ed only if aquifer -influence-
function cells ar e employed.
DENOAR - Density of the fluid in the outer -aquifer r egion ( M/L 3 ) ;
( kg/m 3 ) or ( lb/ft 3 ) .
3. 6. 3 TAIF by i,j,k r ange; Optional, r equir ed only if aquifer -influence-
function boundar y condition cells ar e employed, and if heat tr anspor t
is being simulated.
TAIF - Temper atur e of the fluid in the outer -aquifer r egion associated
with a given aquifer -influence-function cell ( T) .
3. 6. 4 CAIF by i,j,k r ange; Optional, r equir ed only if aquifer -influence-
function cells ar e employed, and if solute tr anspor t is being
simulated.
CAIF - Mass fr action of solute in the outer -aquifer r egion associated
with a given aquifer -influence-function cell ( -) .
Calculation infor mation
The following data per tains to time-step contr ol and the time when new
tr ansient data will be r ead.
3. 7. 1 RDCALC ( T/F) .
RDCALC - Tr ue if calculation infor mation is to be r ead at this time.
3. 7. 2 AUTOTS ( T/F) ; Optional, r equir ed only if calculation infor mation
is to be r ead at this time.
220
AUTOTS - Tr ue if automatic time-step adjustment is desir ed for the
next inter val of simulation time.
3. 7. 3A DELTIM; Optional, r equir ed only if automatic time-step calculation
is not being used and calculation infor mation is being r ead at this time
DELTIM - Time-step length ( t) .
3. 7. 3B DPTAS, DTTAS, DCTAS, DTIMMN, DTIMMX; Optional, r equir ed only if
automatic time-step calculation is being used and calculation
data ar e being r ead at this time.
DPTAS - Maximum change in pr essur e allowed for setting the time step
automatically ( F/L 2 ) . Default set at 5 x 10 4 Pa.
DTTAS - Maximum change in temper atur e allowed for setting the time step
automatically ( T) . Default set at 5 C.
DCTAS - Maximum change in mass fr action ( or scaled-mass fr action)
allowed for setting the time step automatically ( -) . Default
set at 0. 25 ( scaled) .
DTIMMN - Minimum time step r equir ed ( t) . This time step will be used
for the fir st two steps after a change in boundar y conditions,
that is, at TIMCHG. Default set at 10 4 s.
DTIMMX - Maximum time step allowed ( t) . Default set at 10 7 s.
3. 7. 4 TIMCHG.
TIMCHG - Time at which new tr ansient data will be r ead or at which
the simulation will be ter minated ( t) .
Output infor mation
3. 8. 1 PRIVEL, PRIDV, PRISLM, PRIKD, PRIPTC, PRIGFB, PRIWEL, PRIBCF.
PRIVEL - Pr intout inter val ( integer ) for velocity ar r ays. These ar e
inter stitial velocities at the cell boundar ies.
221
PRIDV - Pr intout inter val ( integer ) for fluid density and fluid-
viscosity ar r ays.
PRISLM - Pr intout inter val ( integer ) for solution-method infor mation,
number of iter ations, maximum changes in dependent var iables,
and so for th.
PRIKD - Pr intout inter val ( integer ) for conductance and disper sion-
coefficient ar r ays.
PRIPTC - Pr intout inter val ( integer ) for pr essur e, temper atur e, and
mass-fr action ar r ays.
PRIGFB - Pr intout inter val ( integer ) for flow-balance infor mation for
the r egion.
PRIWEL - Pr intout inter val ( integer ) for well infor mation.
PRIBCF - Pr intout inter val ( integer ) for specified-value boundar y-
condition flow r ates.
For all of the above pr intout inter vals:
0 - Means no pr intout of this infor mation.
n - Means that pr intout will occur ever y nth time step and at the
end of the simulation.
-1 - Means that pr intout will occur only at the time at which
new tr ansient data will be r ead and at the end of the
simulation.
3. 8. 2 IPRPTC; Optional, r equir ed only if dependent-var iable pr intouts
ar e desir ed.
IPRPTC - Index for pr intout of pr essur e, temper atur e and mass-fr action
ar r ays. It is of the for m n^^ns wher e ni is for the pr essur e;
0 . 2 is f r ^e temper atur e; and T L Q is for the mass-fr action
ar r ay. The n. ar e set to 1 if pr intout is desir ed for the ith
var iable, nj is set to 2 if both pr essur es and potentiometr ic
heads ar e to be pr inted for isother mal cases. n2 is set to 2
if both temper atur es and fluid enthalpies ar e to be pr inted.
222
3. 8. 3 CHKPTD ( T/F) , NTSCHK, SAVLDO ( T/F) .
CHKPTD - Tr ue if check-point dumps ar e to be made for possible r estar ts
of the simulation.
NTSCHK - Number of time steps between successive check-point dumps.
If set to -1, a dump will occur only at the times when new
tr ansient data ar e r ead and at the end of the simulation.
SAVLDO - Tr ue if only the last check-point dump is to be saved.
The following four r ecor ds ar e for the gener ation of contour maps on the
line pr inter .
3. 9. 1 RDMPDT ( T/F) , PRTMPD ( T/F) .
RDMPDT - Tr ue if contr ol data for map gener ation ar e to be r ead at
this time.
PRTMPD - Tr ue if contr ol data for map gener ation ar e to be wr itten
to the output file.
3. 9. 2 MAPPTC, PRIMAP; Optional, r equir ed only if contour -map-contr ol data ar e
to be r ead at this time.
MAPPTC - Index for a zoned contour map. It is in the for m ni^ns, wher e
nj is for pr essur e; H is for temper atur e; n^ is for mass
fr action. The n. ar e set to 1 if a contour map is desir ed for
the ith dependent var iable.
PRIMAP - Pr intout inter val ( integer ) for contour maps. Number of time
steps between map gener ations.
0 - means no contour maps.
n - means contour maps at ever y nth time step.
-1 - means contour maps at the time when new tr ansient data
will be r ead and at the end of the simulation.
3. 9. 3 YPOSUP ( T/F) , Z POSUP ( T/F) , LENAX, LENAY, LENAZ ; Optional, r equir ed
only if contour -map-contr ol data ar e to be r ead at this time.
223
YPOSUP - Tr ue if the y-axis is positive upwar d on the page for this
contour -map set.
Z POSUP - Tr ue if the z-axis is positive upwar d on the page for this
contour -map set.
LENAX - Length of the x-axis on the page for this contour -map set ( in) .
LENAY - Length of the y-axis on the page for this contour -map set ( in) .
LENAZ - Length of the z-axis on the page for this contour -map set ( in) .
3. 9. 4 IMAP1, IMAP2, J MAP1, J MAP2, KMAP1, KMAP2, AMIN, AMAX, NMPZ ON;
Optional, r equir ed only if contour -map-contr ol data ar e to be r ead at
this time.
IMAP1, IMAP2 - Range of node number s along the x-axis for a contour map.
Default set fr om 1 to NX.
J MAP1, J MAP2 - Range of node number s along the y-axis for a contour
map. Set to 1,1 for cylindr ical coor dinates. Default
set fr om 1 to NY.
KMAP1, KMAP2 - Range of node number s along the z-axis for a contour map.
Default set fr om 1 to NZ .
AMIN, AMAX - Range of the dependent var iable for a contour map
( appr opr iate units) . If a pair of null entr ies, automatic
scaling of the r ange will be per for med of that dependent
var iable.
One pair of the indices iMAPl and iMAP2 may be set equal to pr oduce a contour
map for just one plane.
NMPZ ON - Number of zones into which the contour map will be divided.
Default set at 5. Limit of 32.
Up to thr ee r ecor ds of type 3. 9. 4 may be needed, depending on which
combinations of pr essur e, temper atur e, and mass fr action ar e selected for
mapping. The r ecor d or der is: ( 1) Pr essur e-map data, ( 2) temper atur e-map
data, and ( 3) solute-mass-fr action map data.
224
This ends the tr ansient data set that is r ead at a given time. At simulation
time equal to TIMCHG, another tr ansient-data set will be r ead, until the
simulation is finished. At that time, THRU is r ead as tr ue in the following
r ecor d.
3. 99. 1 THRU ( T/F) .
THRU - Set to tr ue at this point to signify the end of the simulation.
3. 99. 2 PLOTWP( T/F) , PLOTWT( T/F) PLOTWC( T/F) .
PLOTWP - Tr ue if obser ved and( or ) calculated well pr essur es ar e to be
plotted ver sus time.
PLOTWT - Tr ue if obser ved and( or ) calculated well temper atur es ar e to
be plotted ver sus time.
PLOTWC - Tr ue if obser ved and( or ) calculated well mass fr actions ar e
to be plotted ver sus time.
Tempor al-plot infor mation
The following data r ecor ds of type 4. N ar e r equir ed only if char acter -str ing
plots of var iables ver sus time ar e desir ed at selected wells.
4. 1 IWEL, RDPLTP ( T/F) ; Optional, r equir ed only if tempor al plots ar e to
be made, and new plot-contr ol par ameter s ar e to be set for
subsequent plots ( RDPLTP is tr ue) .
IWEL - Well number . This number must agr ee with the number associated
with the calculated data.
RDPLTP - Tr ue if new plotting-contr ol par ameter s ar e to be r ead at this
time for subsequent plots.
4. 2 IDLAB; Optional, r equir ed only if tempor al plots ar e to
be made, and new plot-contr ol par ameter s ar e to be r ead for
subsequent plots ( RDPLTP is tr ue) .
225
IDLAB - Identification label for this well' s plots. A char acter
str ing of up to 80 char acter s. Space over at least one
char acter position fr om the left.
4. 3 NTHPTO, NTHPTC, PWMIN, PWMAX, PSMIN, PSMAX, TWMIN, TWMAX, TSMIN, TSMAX,
CMIN, CMAX; Optional, r equir ed only if tempor al plots ar e to
be made, and new plot-contr ol par ameter s ar e to be r ead for subsequent
plots ( RDPLTP is tr ue) .
NTHPTO - Index for plotting the fir st, then ever y nth obser ved data
point ver sus time. Default set to one. A blank may be
enter ed if no obser ved data ar e to be plotted.
NTHPTC - Index for plotting the fir st then ever y nth calculated value
ver sus time. Default set to one.
PWMIN, PWMAX - Minimum and maximum values of pr essur e at the well datum
that set the axis r ange for the tempor al plots ( F/L 2 ) .
PSMIN, PSMAX - Minimum and maximum values of pr essur e at the land
sur face that set the axis r ange for the tempor al plots
( F/L 2 ) .
TWMIN, TWMAX - Minimum and maximum values of temper atur e at the well
datum that set the axis r ange for the tempor al plots ( T) .
TSMIN, TSMAX - Minimum and maximum values of temper atur e at the land
sur face that set the axis r ange for the tempor al plots
( T) .
CMIN, CMAX - Minimum and maximum values of solute-mass fr action ( scaled-
mass fr action) at the well datum and the land sur face that
set the r ange for the tempor al plots ( -) .
The pr essur e, temper atur e and solute-mass fr action r anges for the plots
can be specified by the user or established automatically. The latter option
is invoked by enter ing zer os for the maximum and minimum values.
226
4. 4 TO, POW, POS, TOW, TOS, COW; Optional, r equir ed only if ther e ar e
obser ved data.
TO - Time of obser vation ( t) .
POW - Pr essur e obser ved at the well-datum level ( F/L 2 ) .
POS - Pr essur e obser ved at the land sur face in the well ( F/L 2 ) .
TOW - Temper atur e obser ved at the well-datum level ( T) .
TOS - Temper atur e obser ved at the land sur face in the well ( T) .
COW - Mass fr action ( or scaled-mass fr action) obser ved in the well at
the well datum or the land sur face ( -) .
It is assumed that the obser ved data ar e in the same units that will be used
for output of the calculated data. As many r ecor ds of type 4. 4 ar e used as
necessar y to enter all the obser ved well data. Ther e may be wells for which
only calculated data ar e available; for these wells, no r ecor ds of type 4. 4
will be r ead.
4. 5 End this data set with -1. / .
Indicates the end of the obser ved data set for this well.
As many r ecor ds of type 4. 1-4. 4 ar e used as necessar y for all of the wells for
which obser ved or calculated data ar e being plotted.
4. 6 End this data set with 0 / .
Indicates the end of the tempor al-plot infor mation and the obser ved data for
all the wells.
This ends the input-data-file descr iption. For quick r efer ence, a list of
the definitions for the var ious pr ogr am-contr ol options is pr ovided in
table 5. 3.
227
Table 5. 3. Option lis ts f o r pr o gr am-co ntr o l v ar iable s
Var iable Option definitions
SLMETH 1 - Selects the dir ect, D4, equation solver .
2 - Selects the iter ative, two-line, successive-
over r elaxation equation solver .
In the following, ni denotes outwar d nor mal dir ection to the boundar y face:
1 is the x-dir ection; 2 is the y-dir ection; and 3 is the z-dir ection.
IBC -1 - Cell is excluded fr om the simulation r egion.
100 - Specified-pr essur e boundar y-condition node.
010 - Specified-temper atur e boundar y-condition node.
001 - Specified-solute-concentr ation boundar y-condition
node.
ni00200 - Specified-fluid-flux boundar y-condition cell.
ni00020 - Specified-diffusive-heat-flux boundar y-condition
cell.
ni00002 - Specified-diffusive-solute-flux boundar y-condition
cell.
ni00300 - Leakage boundar y-condition cell.
^00400 - Aquifer -influence-function boundar y-condition cell.
ni00040 - Heat-conduction boundar y-condition cell.
IAIF 1 - Pot aquifer for outer r egion.
2 - Tr ansient-aquifer -influence function with
calculation using the Car ter -Tr acy appr oximation.
WQMETH 10 - Specified well-flow r ate with allocation by
mobility and pr essur e differ ence.
11 - Specified well-flow r ate with allocation by
mobility.
20 - Specified pr essur e at well datum with allocation
by mobility and pr essur e differ ence.
30 - Specified well-flow r ate with a limiting pr essur e
at well datum. Flow-r ate allocation by mobility
and pr essur e differ ence.
40 - Specified sur face pr essur e with allocation by
mobility and pr essur e differ ence. Well-r iser
calculations will be per for med.
50 - Specified sur face-flow r ate with limiting sur face
pr essur e. Allocation by mobility and pr essur e
differ ence. Well-r iser calculations will be
per for med.
0 - Obser vation well or abandoned well.
FDSMTH 0. 5 - Center ed-in-space differ encing for advective ter ms
0. 0 - Upstr eam differ encing for advective ter ms.
FDTMTH 0. 5 - Center ed-in-time differ encing.
1. 0 - Backwar d-in-time or fully implicity differ encing.
228
Table 5. 3. Option lists for pr ogr am-contr ol var iables Continued
Var iable Option definitions
IPRPTC
ORENPR
Ixx - Pr intout of pr essur e field.
2xx - Pr intout of pr essur e and potentiometr ic-head fields
xlx - Pr intout of temper atur e field.
x2x - Pr intout of temper atur e- and fluid-enthalpy fields.
xxl - Pr intout of solute-concentr ation field.
12 - Pr intouts of ar r ays by ar eal ( x-y) layer s.
13 - Pr intouts of ar r ays by ver tical x-z or ( r -z) slices
A negative value means the y or z-axis is to be positive down the
page.
PRIxxx 0 - No pr intout.
n - Pr intout ever y nth time step and at the end of the
simulation.
-1 - Pr intout only at the time of new tr ansient data
being r ead and at the end of the simulation.
MAPPTC Ixx - Pr essur e-contour maps desir ed to be pr oduced,
xlx - Temper atur e-contour maps to be pr oduced,
xxl - Solute-concentr ation contour maps to be pr oduced.
229
6. OUTPUT DESCRIPTION
Var ious types of output r esult fr om r unning the HST3D pr ogr am. Most of
the output is to disc files to be displayed on a video scr een or r outed to a
line pr inter . These files ar e wr itten in ASCII for mat. The two exceptions
ar e the optional check-point/r estar t dumps wr itten in binar y for mat to a disc
file, and the calculated dependent-var iable data for the wells that
per iodically ar e wr itten, also in binar y for mat, to a disc file for the
tempor al plots that can be made at the end of the simulation.
Output is gener ated at sever al stages dur ing the simulation. Some
infor mation, such as the heading, title, ar r ay-par titioning data, and
pr oblem-geometr ical infor mation, is pr inted always. The heading contains the
pr ogr am ver sion number which will change when major modifications or cor r ec-
tions ar e made. The units employed for the ouput ar e the same as those used
for the input data, either metr ic or inch-pound as specified in r ecor d 1. 4.
Table 5. 2 and the input-r ecor d descr iptions ( section 5. 2. 2) give the inch-pound
and the metr ic units employed. For easier r eading, var iables ar e identified
in the output by descr iptor s r ather than pr ogr am-var iable names. Much of the
output is optional, and the number s of the r ecor ds containing the contr ol
var iables in the data-input-for m list of table 5. 1 ar e indicated. The wr iting
of a file that echos each r ecor d of input data, as it is r ead, is optional
( r ecor d 1. 10) . The static data that may be pr inted include por ous-media
pr oper ties, fluid pr oper ties, initial-condition distr ibutions, boundar y-
condition infor mation, solution-method infor mation, well infor mation ( r ecor d
2. 23. 1) , and density and viscosity distr ibutions ( r ecor d 2. 23. 2) . The selec-
tion of which of the dependent var iables ( pr essur e, temper atur e or mass
fr action) will have initial conditions pr inted is made in r ecor d 2. 23. 2.
Pr int inter vals can be selected individually for infor mation that is
pr inted at the end of a time step. The infor mation pr inted may include the
velocity distr ibution, the density and viscosity distr ibutions, the solution
method infor mation, the conductance and disper sion-coefficient distr ibutions,
the dependent-var iable distr ibutions, the r egional fluid-flow, heat-flow and
solute-flow r ates, the r egional cumulative-flow r esults, and the specified-
230
value boundar y-condition flow r ates ( r ecor d 3. 8. 1) . The selection of of the
dependent var iables which will be pr inted is deter mined in r ecor d 3. 8. 2.
Contour maps of pr essur e, temper atur e, and mass fr action can be pr oduced
on the line pr inter ; they ar e zoned into inter vals and may cover subr egions of
the simulation as specified by the user ( r ecor d 3. 9. A) . The contour -mapping
r outine pr oduces char acter -str ing plots. Alter nating zones of symbols and
blanks ar e used to make per ception easier . The user can make a pr ogr amming
change ( set var iable, Z EBRA, to false) to cause the symbol-filled zones to be
adjacent to each other . Contour inter vals ar e automatically calculated to be
a multiple of 2, 5, or 10. The lower and upper limits can be chosen by the
user or deter mined fr om the r ange of the data to be contour ed. In the for mer
case, values below the specified-lower limit ar e contour ed with a zone of
minus signs and values above the specified-upper limit ar e contour ed with a
zone of plus signs. The contour zones contain their lower -boundar y values;
the upper -boundar y values belong to the next zone above with the exception of
the highest zone of the map which does contain its upper -boundar y value. The
maps ar e either ar eal or ver tical slices along nodal planes of the thr ee-
dimensional r egion ( r ecor d 2. 23. 3) , with the or ientation sepcified in r ecor d
3. 9. 3. The size of the maps on the paper is chosen by the user ( r ecor d
3. 9. 3) . An echo pr intout of the mapping specifications can be r equested
( r ecor d 3. 9. 1) . Bilinear inter polation is used to locate the contour -inter val
boundar ies; cells excluded fr om the simulation r egion ar e indicated by X' s.
If multiple pages ar e used for the contour maps, no pr inting is done acr oss
the paper folds. Thus, separ ation and alinement of the var ious pages is
necessar y to eliminate gaps.
Tempor al plots of selected var iables ar e also in char acter -str ing for mat.
The plots that may be pr oduced at the end of the simulation include well-datum
pr essur e, well-sur face pr essur e, well-datum temper atur e, well-sur face
temper atur e, and well solute-mass fr action ( or scaled-mass fr action) ( r ecor d
3. 99. 2) . For obser vation wells, the well-datum value is taken to be the value
in the aquifer cell at the well-datum level. Obser ved ( r ecor d 4. 4) and
calculated data of the same type ar e plotted together for compar ison pur poses.
The time axis r uns down, and the dependent-var iable axis r uns acr oss the page.
231
A limit of 500 lines is set. If the time ser ies to be plotted of any
calculated var iable contains mor e than thr ee times the total number of node
points in the r egion, or the ser ies of any obser ved var iable contains mor e
than two times the number of node points in the r egion, ar r ay-stor age pr oblems
will occur and pr ogr am execution will be ter minated. These pr oblems may be
avoided by plotting the fir st point followed by only ever y nth point
ther eafter ( r ecor d 4. 3) . The user may specify the r anges of the var iables to
be plotted. However automatic scaling of the plot is available using the
minimum and maximum values of the var iables. Axis subdivisions that ar e a
multiple of 2, 5 or 10 ar e pr oduced. The pr esent ver sion of the HST3D code
contains no pr ovision for pr oducing line plots on pen-plotting devices or
video scr eens.
232
7. COMPUTER-SYSTEM CONSIDERATIONS
The heat- and solute-tr anspor t simulation pr ogr am was developed initially
on a Contr ol Data Cyber 170/720 computer 1 , and finally on a Pr ime 9950
computer . The Cyber computer has a ver y fast ar ithmetic centr al-pr ocessing
unit r elative to the Pr ime, while the Pr ime has vir tual stor age that the Cyber
does not have. Ther efor e, the pr ogr amming philosophies needed to cr eate the
optimum code for execution of lar ge, long-r unning simulations ar e in dir ect
opposition for these two machines. Specifically, the Cyber , with its fast
ar ithmetic, but limitations on stor age, is most efficiently used with a code
that minimizes stor age r equir ements. This is accomplished to a cer tain extent
by r ecalculating some quantities each time they ar e needed, r ather than
stor ing them. On the other hand, the vir tual stor age of the Pr ime means that
stor age space is not a limiting factor ; but, the slower ar ithmetic means that
the r unning time for lar ge, long simulations may become inconveniently long.
This implies that the most efficient code for the Pr ime will use mor e stor age
than the Cyber and never compute a quantity mor e than once.
The pr esent ver sion of the heat- and solute-tr anspor t code is not optimal
for either type of machine, but it tends to be or iented towar d the Pr ime.
Fur ther optimization of the pr ogr am will r equir e timing tests. The stor age
r equir ement on the Pr ime computer for the executable-code module is about 1. 1
megabytes, exclusive of the var iably par titioned ar r ays, when compiled with the
inter active-debug option and no optimization.
The language used for this pr ogr am is FORTRAN-77, although some
FORTRAN-IV coding still exists. An attempt has been made to use only the ANSI
standar d FORTRAN-77 for maximum por tability ( Amer ican National Standar ds
Institute, 1978) .
Double-pr ecision ar ithmetic has been used for all r eal var iables.
Separ ate var iably par titioned ar r ays wer e defined for r eal and integer var i-
1 Use of br and names in this r epor t is for identification pur poses only and
does not constitute endor sement by the U. S. Geological Sur vey.
233
ables, so that the r eal var iables could be made double pr ecision. FORTRAN-77
intr insic function names wer e used in their gener ic for m, so that no changes
had to be made for use with double-pr ecision var iables.
Although the standar ds for FORTRAN-77 have been followed as closely as
possible, ther e ar e always pr oblems of por tability to differ ent computer
systems. Development exper iences r evealed some differ ences between the Pr ime
and Cyber computer s that affect pr ogr am por tability.
Ther e ar e no alter nate entr y points into any of the subr outines, to avoid
computer incompatibilities. The Pr ime uses dynamic stor age of var iables and
of compiled code dur ing pr ogr am execution. However , all var iables in common
blocks ar e automatically made static. Static data items r etain their values
between subpr ogr am r efer ences, while dynamic data items in a subpr ogr am lose
their values upon r etur n fr om that subpr ogr am. By including all common blocks
in the main pr ogr am, potential pr oblems with computer systems that do not make
common block var iables automatically static should be avoided. Var iables ar e
explicitly initialized wher e necessar y, so no r eliance is made on system-
default initialization.
The Cyber computer FORTRAN compiler allows only 63 ar guments in a
subpr ogr am-ar gument list. The Pr ime compiler allows 256. Ther e ar e a few
subr outines in the heat- and solute-tr anspor t pr ogr am that have mor e than 63
ar guments. To r educe the number to within the limit for the Cyber computer ,
some subar r ays would need to be eliminated fr om the ar gument list,
necessitating some r eceding. The eliminated subar r ays would be passed by
passing the entir e var iably par titioned ar r ays along with appr opr iate pointer
indices.
The Cyber r equir es the BLOCKDATA subpr ogr am to be contained in the same
file as an executable subpr ogr am; wher eas, the Pr ime allows it to be compiled
fr om its own separ ate file. The ver sion of the code discussed in this docu-
mentation has the main pr ogr am, and each subpr ogr am, including BLOCKDATA,
contained in a separ ate file.
234
8. COMPUTER-CODE VERIFICATION
Ver ification of a computer pr ogr am is the pr ocess of ensur ing that the
code per for ms the intended calculations cor r ectly. This is in contr ast to
computer -model validation, which is the demonstr ation that a par ticular model
with a par ticular set of par ameter s adequately descr ibes a given physical
situation. Pr ogr am ver ification is accomplished by r unning var ious test
pr oblems for which an analytical solution is known, or for which numer ical
r esults fr om another ver ified pr ogr am ar e available.
8. 1. SUMMARY OF VERIFICATION TEST PROBLEMS
Sever al sets of test pr oblems have been used for ver ification and ar e
summar ized her einafter . Ver ification is a continuing pr ocess, as many
combinations of pr ogr am options could be tested.
8. 1. 1. One-Dimensional Flow
Test pr oblem set 1 tested the ability of HST3D to simulate compr essible
flow and was based on the analog between confined gr ound-water flow and heat
conduction. A ther mal-conduction pr oblem was taken fr om Car nahan and other s
( 1969, p. 443) . The physical situation was that of one-dimensional confined
flow of a compr essible fluid when a unit-step incr ease of pr essur e was applied
at both ends of the r egion. The dimensions of the simulation r egion wer e 1. 0
meter in each dir ection. Eleven equally spaced nodes wer e used to discr etize
the r egion in the x-dir ection, with two nodes each in the y- and z-dir ections.
The initial condition was hydr ostatic equilibr ium. The por osity was set to
1. 0 so no por ous medium was pr esent. The par ameter s wer e set to the following
values:
235
Por osity, 1. 0
Per meabilities
x-dir ection, l. xio~ 8 m 2 ; y- and z-dir ections l. xio" 20 m 2
Fluid compr essibility, lxio~ 5 Pa" 1
Fluid density ( at r efer ence conditions) , 1,000 kg/m 3
Fluid viscosity ( at r efer ence conditions) , 0. 001 kg/m-s.
A fixed time step of 1. 25xlO~ 2 was used and the r esults compar ed at 2. 5xlO~ 2 s.
Backwar ds-in-time differ encing was used with the dir ect method for matr ix
solution.
Var iations on the basic pr oblem included using center ed-in-time differ -
encing, r eduction of the time step length by a factor of 10, using the iter a-
tive solver for the matr ix equation, and enter ing data in inch-pound units.
The r esults agr eed to five significant digits with the numer ical solution
of Car nahan and other s ( 1969, p. 446-447) . Repr esentative values for pr essur e
incr ease at 2. 5xiO~ 2 s ar e shown in table 8. 1. The r esults wer e symmetr ic
about the mid-point of the r egion in the x-dir ection as expected.
Table 8. 1. Repr esentative values for the pr essur e incr ease fr om the
HS T 3 D s imulato r and the r esults of Car nahan and other s ( 1969)
[Values at time of 2. 5X10" 2 seconds]
Distance
along
column
( meter s)
0
0. 2
0. 4
0. 5
Change in
pr essur e
calculated
by HST3D ( Pa)
1. 00000
0. 32471
0. 10104
0. 07965
Change in
pr essur e
calculated
by Car nahan ( Pa)
1. 00000
0. 32471
0. 10104
0. 07965
8. 1. 2. Flow to a Well
Flow to a single well in a cylindr ical-coor dinate system was the basis
for test pr oblem set 2, pr oviding another test of the flow-simulation par t of
HST3D. Both confined and unconfined conditions wer e simulated. The
confined-flow pr oblem was taken fr om Lohman ( 1972, p. 19) and the unconfined-
236
flow pr oblem was example 1 fr om Boulton ( 1954) . A specified flow r ate fr om
the well was used for both pr oblems.
A cylindr ical r egion of 2,000 ft exter nal r adius and 100 ft thickness was
used for the confined-flow pr oblem. The theor etical r esults of Lohman wer e
based on the this solution for an infinite r egion, so compar isons wer e
r estr icted to time values sufficiently small so that the outer boundar y did not
affect the flow field. Twenty-one nodes wer e used in the r adial dir ection
logar ithmically spaced by the automatic discr etization algor ithm, except for
those at 200 and 400 ft. Two nodes defined the ver tical discr etization. The
well flow r ate was allocated by mobility and the upper , lower and outer
boundar ies wer e imper meable. The initial condition was that of hydr ostatic
equilibr ium. A time step of 3jO s was used for a dur ation of 600 s. The
par ameter s used for the confined pr oblem wer e the following:
Por osity, 0. 20
Fluid compr essibility, 3. 33X10~ 6 psi' 1
Por ous-medium compr essibility, 3. 94X10" 6 psi" 1
Per meability, 5. 31X10" 10 ft 2 ( hydr aulic conductivity 137 ft/d)
Well r adius, 0. 1 ft
Well flow r ate, 96,000 ft 3 /d
Fluid density at r efer ence conditions, 62. 4 lb/ft 3
Fluid viscosity at r efer ence conditions, 1 cP
The calculated fluid dr awdown was compar ed with the r esults of Lohman
( 1972, p. 19) for sever al locations at six values of time. The dr awdown
values agr eed to within 0. 01 to 0. 1 ft ( table 8. 2) . The differ ences wer e
due mostly to spatial-discr etization er r or , since they wer e r educed by 30 to
50 per cent by doubling the number of nodes in the r adial dir ection.
A cylindr ical r egion of 2,000 ft r adius and 800 ft thickness was used for
the unconfined-flow pr oblem. The theor etical solution of Boulton ( 1954) was
used for compar ison. This solution was based on a linear ized fr ee-sur face
boundar y condition valid for small values of dr awdown and included a cor r ec-
tion for the fact that a line sink of constant intensity r epr esented the well
flow.
237
Sixteen nodes wer e distr ibuted in the r adial dir ection, logar ithmically
spaced, except at 160 ft, and nine nodes wer e distr ibuted in the ver tical
dir ection. Advantage was taken of the fact that the fr ee sur face can r ise
above the upper plane of nodes. The well flow r ate was allocated by mobility.
The lower and outer boundar ies wer e imper meable while the upper boundar y was a
fr ee sur face. The initial condition was that of hydr ostatic equilibr ium. The
automatic-time-step algor ithm was used to simulate fr om 10 s to 3 X 10 5 s.
Table 8. 2. Compar ison of d r awd o wn values calculated by HS T 3 D with
those of L o hman ( 1 9 7 2, p. 1 9 )
Dr awdown ( feet)
Time ( second)
60
120
240
300
480
600
HST3D
0. 56
0. 91
1. 29
1. 42
1. 67
1. 79
r adius
200
Lohman
0. 66
0. 99
1. 36
1. 49
1. 75
1. 86
( feet)
HST3D
0. 15
0. 33
0. 61
0. 72
0. 94
1. 05
400
Lohman
0. 16
0. 38
0. 67
0. 77
0. 99
1. 12
The par ameter s for the unconfined-flow pr oblem wer e the following:
Por osity, 0. 15
Fluid compr essibility, 1X10~ 15 psi" 1
Por ous-medium compr essibility, lxiO~ 15 psi" 1
Per meability, 6. 7X10" 12 ft 2 ( hydr aulic conductivity 2X10~ 5 ft/s)
Well r adius, 0. 1 ft
Well flow r ate, 1 ft 3 /s
Fluid density at r efer ence conditions, 62. 4 lb/ft 3
Fluid viscosity at r efer ence conditions, 1 cP
The calculated dr awdown of fluid was compar ed with the r esult of
Boulton' s ( 1954) example 1. His only r epor ted value was at a time of 3. 47
days and a r adius of 160 ft. The dr awdown was 2. 13 ft compar ed to the HST3D
r esult of 2. 20 ft. Use of five nodes in the ver tical dir ection r educed the
dr awdown calculated by HST3D to 1. 96 ft. This indicated the effect of
spatial-discr etization er r or , par ticular ly when ver tical flow is impor tant.
238
The agr eement is ver y good consider ing that the HST3D simulator does not
take the kinematic boundar y condition at the fr ee sur face into account.
Ther efor e gr eater discr epancies should appear as the well bor e is appr oached.
8. 1. 3. One-Dimensional Flow
Thr ee cases of gr ound-water flow for which analytic solutions ar e
available ( Bear , 1972, p. 301, 367, 380) for med test pr oblem set 3. They wer e
one-dimensional, confined flow; one-dimensional, unconfined flow; and
one-dimensional, unconfined flow with influx fr om pr ecipitation. The
simulation r egion was 400 x 400 x 100 meter s in the x-, y- and z-dir ections
r espectively. The flow field was hor izontal in the y-dir ection for all cases.
Specified-pr essur e boundar y conditions wer e used on the inlet and outlet
boundar ies with imper meable later al and bottom boundar ies.
The par ameter s employed wer e the following:
Por osity, 0. 15
Fluid compr essibility, 5X10~ 15 Pa" 1
Por ous-medium compr essibility, 8. 8xiO~ 14 Pa" 1
Per meability, 1. 18X10" X1 m 2
Fluid density at r efer ence conditions, 1,000 kg/m 3
Fluid viscosity at r efer ence conditions, 0. 001 kg/m-s
Spatial discr etization was accomplished using five equally spaced nodes
in the x- and y-dir ections and two nodes in the z-dir ection. All cases wer e
r un to steady-state with a time step of 86,400 s.
Case 1: Confined flow
The upper boundar y sur face was made imper meable and the other boundar y
conditions for this case wer e specified potentiometr ic heads of 200 m along
the y = 0 boundar y and 100 m along the y = 400 m boundar y. The analytical
solution was a linear potentiometr ic-head var iation between the two boundar ies
239
( Bear , 1972, p. 301) . The r esults at steady-state agr eed with the analytical
solution to five significant digits. Global-balance r esults wer e ver ified by
hand calculation.
Case 2: Unconfined flow
The upper boundar y was defined as a fr ee sur face and the r egion dimension
in the z-dir ection was extended to 200 m. The per meabilities in the x-, y-,
and z-dir ections wer e modified to 1. 18xiO~ 9 m 2 , 1. 18X10" 10 m 2 and 1. 18xiO~ 5 m 2
r espectively. The high per meability in the z-dir ection was to make the Dupuit
appr oximation of hydr ostatic equilibr ium in the ver tical dir ection valid. The
specified potentiometr ic heads wer e 200 m along the y = 0 m boundar y and 150 m
along the y = 400 m boundar y.
The simulation was r un to 172,800 s, which was essentially steady-state.
The r esults for potentiometr ic head wer e compar ed with the analytical
solution ( Bear , 1972, p. 367) based on the Dupuit appr oximation. Agr eement to
five significant digits was obtained at the thr ee inter ior -node locations
along the y-axis. The global-balance r esults wer e ver ified by hand
calculation.
Better agr eement with the analytical solution was obtained for this test
pr oblem than for the unconfined flow to a well in test pr oblem set 2. This
impr oved agr eement was attr ibuted to the fact that the analytical solution for
this pr oblem was based on the Dupuit assumption of negligible ver tical flow
and a high ver tical-per meability value was used in the HST3D simulation to
achieve hydr ostatic equilibr ium. The unconfined case of test pr oblem set 2
had significant ver tical flow. Because the HST3D simulation does not attempt
to satisfy the non-linear , kinematic, fr ee-sur face boundar y condition, de-
scr ibed in sections 2. 5. 6 and 3. 4. 6, the poor r esults obtained in cases of
significant ver tical flow at the fr ee sur face wer e not sur pr ising.
240
Case 3: Unconfined flow with pr ecipitation r echar ge
Case 2 was modified by the addition of ar eal r echar ge at a unifor m r ate
and distr ibution. The r egion dimension in the z-dir ection was extended to
275 m. The ar eal-r echar ge flux was set to -1,157 X 10~ 3 m 3 /m 2 s with the
negative sign denoting flux in the negative z-dir ection.
The simulation was r un to 172,800 s, which was essentially steady-state.
The r esults for potentiometr ic head wer e compar ed with the analytical solution
fr om Bear ( 1972, p. 380) . This solution also was based on the Dupuit
appr oximation. Agr eement to five significant digits was obtained at the thr ee
inter ior -node locations along the y-axis. The global-balance r esults wer e
ver ified by hand calculation.
8. 1. 4. One-Dimensional Solute Tr anspor t
Flow with solute tr anspor t in a one-dimensional column was the basis of
test pr oblem set 4. A steady-state flow field was established by specifying
an initial-pr essur e gr adient along the column. The boundar y condition at
the column inlet was a specified scaled-solute concentr ation of a unit-step
at time zer o. The column length was 160 m discr etized by 21 equally
distr ibuted nodes in the x-dir ection. The y- and z-dir ections wer e 1 m with
two nodes in each dir ection. The following par ameter values wer e chosen:
Por osity, 0. 5
Fluid compr essibility, lxio~ 10 Pa" 1
Por ous-medium compr essibility, IxiO" 10 Pa" 1
Per meability, IxiO" 10 m 2
Fluid density at r efer ence conditions, 1,000 kg/m 3 ( independent of
solute concentr ation)
Fluid viscosity at r efer ence conditions, 0. 001 kg/m-s
Inter stitial velocity along the column, 2. 7778xlO~ 4 m/s
Longitudinal disper sivity, 10 m
Molecular diffusivity, IxiO" 10 m 2 /s
241
The initial solute concentr ation in the column was zer o. A time-step
length of 720 s was used for a total simulation time of 7,200 s. The HST3D
options tested included the spatial and tempor al differ encing methods and the
two differ ent equation solver s. A second case with a column that was 4-meter s
wide was also tested.
The r esults wer e compar ed to a one-dimensional finite-differ ence tr ans-
por t pr ogr am ( Gr ove and Stollenwer k, 1984) , and to an analytical solution
( Ogata and Banks, 1961) . The calculated solute-mass fr action values agr eed
with the finite-differ ence pr ogr am r esults to four significant digits.
Differ ences between the HST3D r esults and the analytical solution wer e as much
as 0. 035 units of scaled-mass fr action. The r esults at the end of the simu-
lation per iod appear in table 8. 3.
Table 8. 3. S cale d solute-concentr ation values calculated by HS T 3 D
co mpar e d to the o ne -d ime ns io nal f inite -d if f e r e nce s o lutio n o f Gr o v e and
S to lle nwe r k ( 1 9 8 4 ) and the analytical s o lutio n o f Ogata and B ank s ( 1 9 6 1 )
[Values at time of 7,200 seconds; CSCT, center ed-in-space and center ed-in-
time differ encing; BSBT, backwar d-in-space and backwar d-in-time differ -
encing]
HST3D
0
CSCT 1. 0000
BSBT 1 . 0000
Scaled solute concentr ation ( -)
Distance along the column
( meter s)
8 16 24
0. 31665 0. 05939 0. 007843
0. 37500 0. 09414 0. 01824
32
0. 000801
0. 00295
One-dimensional
finite-differ -
ence solution CSCT 1. 0000
Analytical
solution 1. 0000
0. 31666 0. 05939 0. 007843 0. 000801
0. 29808 0. 02439 0. 000469 0. 000002
The discr epancies ar e attr ibuted to spatial- and tempor al-discr etization
er r or s, because r educing the spatial and tempor al steps by factor s of eight
and five r espectively, r educed the maximum differ ence to 0. 003 units of
scaled-mass fr action. The differ ences between the two differ encing schemes
wer e the r esult of numer ical-disper sion er r or s. The simulation was not r un
242
long enough for the differ ence between the analytic and numer ical boundar y
condition at the far end of the column to affect the solution. Flow and
solute global-balance r esiduals wer e at least eleven or der s of magnitude
smaller than the net amounts enter ing the r egion.
8. 1. 5. One-Dimensional Heat Conduction
Test pr oblem set 5 involved heat tr anspor t without fluid flow. A heat-
conduction pr oblem was taken fr om Car nahan and other s ( 1969, p. 443) . The
physical situation was that of one-dimensional heat conduction when a unit-
step incr ease of temper atur e was applied at both ends of a column. The
dimensions of the r egion wer e J . m in each dir ection. Eleven equally spaced
nodes wer e used to discr etize the r egion in the x-dir ection, with two nodes
each in the y- and z-dir ections. The initial condition was a unifor m temper -
atur e of 1 C. The par ameter s wer e set to the following values:
Por osity, 1. 0 ( no por ous medium pr esent)
Fluid compr essibility, 5X10~ 6 Pa" 1
Per meability, 1X10~ 8 m 2
Fluid density, 1,000 kg/m 3
Fluid viscosity, 0. 001 kg/m-s ( independent of temper atur e)
Fluid ther mal expansion factor , 0. C~ 1
Fluid heat capacity, 1. 0 J /kg C
Fluid ther mal conductivity, 1. 0 W/m- C
A time step of 0. 0125 s was used for a total simulation time of 0. 0250 s.
The options tested included backwar ds-in-time differ encing, dir ect and iter a-
tive solver s of the matr ix equations, and inch-pound and metr ic units for data
entr y and output. The r esults agr eed to five significant digits with those of
Car nahan and other s ( 1969, p. 446, 447) and matched the numer ical values for
scaled-pr essur e r ise given in table 8. 1. Heat-balance r esiduals wer e 12
or der s of magnitude less than the amount of heat that enter ed the r egion.
243
8. 1. 6. One-Dimensional Heat Tr anspor t
Test pr oblem set 6 was heat tr anspor t with fluid flow and was the analog
to pr oblem set 4. A steady-state flow field was established by specifying an
initial-pr essur e gr adient along the column. The boundar y condition at the
column inlet was a specified scaled-temper atur e of a unit-step at time zer o.
The dimensional-temper atur e step was 10 C. The column length was 160 m
discr etized by 21 equally distr ibuted nodes in the x-dir ection. The y- and
z-dir ections wer e 1 m with two nodes in each dir ection. The following
par ameter values wer e used:
Por osity, 0. 5
Fluid compr essibility, IxlO" 10 Pa" 1
Por ous-medium compr essibility, IxlO" 10 Pa" 1
Per meability, IxlO" 10 m 2
Fluid density at r efer ence conditions, 1,000 kg/m 3 ( independent of
temper atur e)
Fluid viscosity at r efer ence conditions, 0. 001 kg/m-s ( independent of
temper atur e)
Inter stitial velocity along the column, 2. 7778xlO~ 2 m/s
Longitudinal disper sivity, 10 m
Por ous-medium pr oduct of density and heat capacity, 800 J /m 3 - C
Por ous-medium ther mal conductivity, 1. 8 W/m- C
Fluid heat capacity, 4,200 J /kg- C
Fluid ther mal conductivity, 0. 6 W/m- C
Fluid ther mal expansion factor , 0. C~ 1
The initial temper atur e in the column was 10 C. A time step length of
1076. 5 s was used for a total simulation time of 10,765 s. Center ed-in-space
and center ed-in-time differ encing wer e used for discr etization.
The r esults wer e compar ed to a one-dimensional finite-differ ence tr ans-
por t pr ogr am ( Gr ove and Stollenwer k, 1984) , and to an analytical solution
( Ogata and Banks, 1961) . The scaled temper atur e values matched the analogous
solute-tr anspor t pr oblem of set 4 as expected. Numer ical differ ences in the
244
four th significant digit wer e attr ibuted to the fact that the ther mal-
disper sion coefficient was slightly lar ger than the solute-disper sion
coefficient. The r esults at the end of the simulation per iod appear in
table 8. 4.
Table 8. 4. Scaled temper atur e values calculated by HS T 3 D co mpar e d to the
one-dimensional finite-differ ence solution of Gr ove and S to lle nwe r k ( 1 9 8 4 )
and the analytical solution of Ogata and B ank s ( 1 9 6 1 )
[Values at time of 10,765 seconds]
Scaled temper atur e ( -)
Distance along the column
( meter s)
0 8 16 24 32 56
HST3D 1. 0000 0. 31670 0. 05941 0. 007846 0. 000802 0. 000005
One -dimen-
sional
finite-
differ ence
solution
Analytical
solution
1. 0000 0. 31671 0. 05941 0. 007847 0. 000802 0. 000000
1. 0000 0. 29815 0. 02441 0. 000470 0. 000002 0. 000000
The time at which the temper atur e pr ofile essentially matched the solute-
concentr ation pr ofile is a factor of about 1. 5 later . This is because the
ther mal-stor age coefficient, which includes the por ous-matr ix solid phase as
well as the fluid phase, is gr eater than the solute-stor age coefficient
involving only the fluid phase. The effect of spatial- and tempor al-
discr etization er r or s can be seen by compar ing the r esults to the analytical
solution. The simulation was not r un long enough for the differ ence between
the analytic and the numer ical boundar y condition at the far end of the column
to affect the solution. Flow and heat global-balance r esiduals wer e at least
eight or der s of magnitude smaller than the net amounts enter ing the r egion.
245
8. 1. 7 Ther mal Injection in a Cylindr ical Coor dinate System
Simulation of the injection of hot water at 60 C into an aquifer
initially at 20 C for 90 days, followed by pr oduction for an equivalent time
per iod, for med test pr oblem set 7. A cylindr ical-coor dinate system was used
with a fully penetr ating well. Both density and viscosity wer e taken to be
functions of temper atur e. Results fr om this test pr oblem wer e compar ed to the
r esults obtained by Voss ( 1984) p. 207-212 using his SUTRA finite-element
tr anspor t-simulation pr ogr am. Options tested included the appr oximate,
augmented-diagonal tr eatment of the cr oss-der ivative disper sion fluxes, the
explicit evaluation of the cr oss-der ivative disper sion fluxes, centr al and
upstr eam differ encing for the advective ter ms, and equal and unequal longi-
tudinal and tr ansver se disper sivities.
A list of the par ameter s employed will not be pr esented her e, because
this test pr oblem also is given as an example for the user . The complete set
of par ameter s and other data that define the pr oblem is pr esented in section
8. 2. 2.
The r egion had an inter ior r adius of 1 m, exter ior r adius of 226 m, and a
thickness of 30 m. At the upper and lower sur faces, the boundar y conditions
wer e no fluid flow and no heat flow. At the exter ior r adius, a hydr ostatic
pr essur e was specified with any fluid enter ing the r egion having a temper atur e
of 20 C. The initial condition was hydr ostatic equilibr ium of the fluid at
20 C.
The r esults for the temper atur e field at 30, 90, 120, 150, 180 days wer e
compar ed to those of Voss ( 1984, p. 207-212) for his par ticular case of
options. The pr ofiles wer e in gener al agr eement with some deviation for the
withdr awal phase. The war mer water was extr acted mor e r apidly in the HST3D
simulation. This can be attr ibuted to the fact that Voss used a line sink of
constant intensity per unit length to r epr esent the well wher eas the HST3D
simulator allocated the flow fr om each layer in pr opor tion to the local-fluid
mobility. The incr eased mobility of the war mer fluid caused incr eased flow
fr om the upper par ts of the well bor e and decr eased flow fr om the lower . The
246
total-flow r ate was held constant. The finite-differ ence methods used by the
HST3D simulator showed some spatial oscillation of about 3 C. Use of
upstr eam differ encing r emoved this pr oblem at the cost of incr eased disper sion
which r educed the shar pness of the temper atur e fr ont consider ably.
8. 2. TWO EXAMPLE PROBLEMS
Two example pr oblems ar e pr esented for the pur pose of giving the new
HST3D pr ogr am user some exper ience in lear ning to r un a successful simulation,
One involves solute tr anspor t and the other involves heat tr anspor t. These
examples also will aid in adapting the HST3D pr ogr am to r un on computer
systems other than the PRIME. The pr oblem descr iptions, data files and
selected par ts of output ar e included for compar ison. Sever al ways ar e
available to input some of the data so an exact match with the data files
pr esented is not necessar y to execute these examples cor r ectly.
8. 2. 1. Solute Tr anspor t with Var iable Density and Var iable Viscosity
The fir st example pr oblem is based upon displacement of a fluid of one
density and viscosity by another fluid of differ ent density and viscosity.
The density and viscosity differ ences ar e caused by differ ent amounts of
dissolved solute. The system is isother mal. The r egion is a squar e slice of
por ous medium, that is or iented ver tically, so that gr avitational effects will
occur in the flow field. The dimensions ar e 2 m in the x-dir ection by 0. 2 m
in the y-dir ection by 2 m in the z-dir ection. The z-dir ection is or iented
ver tically upwar d. Except at the inlet and outlet cor ner s, the boundar ies ar e
confining. The por ous medium is homogeneous and isotr opic.
The par ameter s to be used ar e as follows:
Per meability, lxlO~ 8 m 2
Por osity, 0. 10
Density of fluid initially pr esent, 800 kg/m 3
247
Viscosity of fluid initially pr esent, 1. 3X10 3 kg/r a-s
Scaled-solute-mass fr action of fluid initially pr esent, 0.
Temper atur e of r egion ( isother mal) , 20 C
Density of injected fluid, 1,000 kg/m 3
Viscosity of injected fluid, 7><10~ 4 kg/m-s
Scaled-solute-mass fr action of injected fluid, 1. 0
Longitudinal disper sivity, 0. 1 m
Tr ansver se disper sivity, 0. 1 m
Fluid compr essibility, 0. Pa" 1
Por ous-medium compr essibility, 0. Pa" 1
The molecular diffusivity of the solute is neglected. Absolute mass
fr actions of solute ar e needed for solute-mass balance calculations. They
may be chosen as 0. 0 for the fluid initially in the r egion and 0. 005 for the
injected fluid. The initial condition is one of hydr ostatic equilibr ium with
a pr essur e of 0. 0 Pa at an elevation of 2 m. The injection location is at the
lower left-hand cor ner of the r egion. The injection boundar y is maintained at
a scale-solute concentr ation of 1. 0 with an injection pr essur e of 25,000 Pa.
The outlet is at the upper r ight-hand cor ner of the r egion and is open to the
atmospher e. The r egion is illustr ated in figur e 8. 1.
Constr uct a numer ical model of this system with nodal dimensions
11 x 2 x ll and obser ve the migr ation of the fluid containing solute fr om the
lower left-hand cor ner to the upper r ight-hand cor ner for a total simulation
time of 10 s. Use a time-step length of 0. 2 s. Use the appr oximate method
for calculating the cr oss-der ivative disper sive ter ms. Pr int out r esults at
10 s with a contour plot of solute concentr ation. Use a contour inter val of
0. 2.
A listing of the data file that will r un example pr oblem 1 is given in
table 8. 5. The input-data for m ( table 5. 1) was used to constr uct this file,
but comments per taining to unnecessar y data items have been eliminated for
br evity.
248
The output file for this pr oblem is contained in table 8. 6. The header
shows the r elease number for the ver sion of the pr ogr am. The pr oblem title
and infor mation r elating to dimensioning r equir ements is next. Then follows
the static data. Read-echo pr intouts wer e selected for data input by i,j,k
r ange. The conductance factor s ar e constant for this simulation. The
number ing sequence for boundar y-condition cells is pr imar ily for debugging
pur poses. In this pr oblem, the appr oximate method for handling the
cr oss-der ivative disper sion ter ms using amplified-diagonal values was chosen.
The next section of the pr intout contains the tr ansient data including
both input par ameter s and output var iables at selected time steps. For this
example, the input data for boundar y conditions, calculation infor mation, and
mapping data ar e pr inted. The, pr intout inter val was set to pr int at the end
of the simulation only at time step 50. No cr oss-der ivative disper sive
conductances appear , because the appr oximate method was selected for handling
cr oss-disper sive fluxes. The output at the end of the time step, and end of
the simulation in this case, includes some calculation infor mation, pr essur e
and solute-mass fr action, density and viscosity, the global-balance summar y,
boundar y-condition flow r ates, a contour map of solute-mass fr action, and the
velocity field. The contour map was made for only one plane of cells because
the . other is identical by symmetr y. The velocity field is that which would be
used for the next time step, if one wer e to be calculated. In the global-
balance summar y, we can see that the flow-balance r esidual is about 5 or der s of
magnitude less than the other amounts. The solute-balance r esidual is about 5
or der s of magnitude less than the amount of inflow and amount of change.
Similar r esults exist for the cumulative amounts. The map of the solute-
mass fr action field shows the asymmetr y that is caused by the denser injected
fluid tending to stay in the bottom par t of the r egion. The same case was r un
under conditions of constant density and viscosity and the r esults wer e
symmetr ic about the diagonal as expected.
249
SPECIFIED PRESSURE BOUNDARY NODES
AND ASSOCIATED ONE-EIGHTH CELLS
p = OPa
= AY= AZ = 0.2m
SPECIFIED PRESSURE BOUNDARY NODES
AND ASSOCIATED ONE-EIGHTH CELLS
p = 25,000 Pa
Figur e 8. 1. Sketch of the gr id with boundar y conditions
for example pr oblem 1.
250
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8. 2. 2. Heat Tr anspor t with Var iable Density and Var iable Viscosity
The second example pr oblem is based upon ther mal injection of a hot fluid
thr ough a well followed by pr oduction for an equivalent time per iod. The
cylindr ical coor dinate system is used. Injection is for 90 days, followed by
90 days of withdr awal. Temper atur e of the injected fluid is 60 C; flow r ate
is 203 /s for both injection and withdr awal. Initial temper atur e in the
aquifer is 20 C. The other par ameter s ar e:
Well r adius, 1 m
Region outer r adius, 246 m
Aquifer thickness, 30 m
Per meability, 1. 02X10" 10 m 2
Por osity, 0. 35
Fluid compr essibility, 0. Pa" 1
Por ous matr ix compr essibility, 0. Pa" 1
Fluid heat capacity, 4,182 J /kg- C
Por ous-medium heat capacity, 840 J /kg- C
Fluid density at 20 C, 1,000 kg/m 3
Por ous-medium density of the solid, 2,650 kg/m 3
Ther mal conductivity of the fluid, 0. 6 W/m- C
Ther mal conductivity of the por ous medium, 3. 5 W/m- C
Coefficient of ther mal expansion of the fluid, 0. 375 C~ 1
Fluid viscosity at 20 C, 0. 001 kg/m-s
Longitudinal disper sivity, 4 m
Tr ansver se disper sivity, 1 m
The well flow r ate is to be allocated by mobility explicitly in time.
The upper and lower boundar ies ar e imper meable and ther mally insulated. The
boundar y condition at the outer r adius is specified as hydr ostatic pr essur e
with a specified temper atur e of 20 C. The boundar y condition pr essur es and
temper atur es do not var y with time.
Constr uct a numer ical model of this system, and obser ve the movement of
the injected hot water and subsequent withdr awal, for a total simulation time
304
of 180 days. Automatic spacing of 26 nodes in the r adial dir ection and
unifor m spacing of 11 nodes in the ver tical dir ection ar e to be used. Use
backwar ds-in-time differ encing with a fixed time step of 3 days. The
cr oss-der ivative disper sion ter ms should be calculated explicitly. Pr int
r esults at 30 day inter vals including contour maps of temper atur e. Use a
contour r ange of 20 to 60 C, with a contour inter val of 5 C.
The data file that will r un example 2 is given in table 8. 7. Again, the
comments that do not per tain to this pr oblem have been eliminated for br evity.
Table 8. 8 contains selections fr om the output file for this pr oblem.
Only key r esults ar e pr esented with highlights of the output descr ibed.
The initial heat in the r egion includes both the enthalpy of the fluid
and of the por ous matr ix. The effective ambient per meability at the well bor e
is defined element by element, thus, 10 values occur . The well-flow r ate is
calculated explicitly at the beginning of each time step. The temper atur e
field at the end of the injection per iod shows the less-dense fluid r ising up
over the cooler , r esident fluid. Some numer ical over shoot or spatial oscil-
lation is appar ent, with temper atur es up to 62. 5 C appear ing. This gives a
zone of plus signs on the contour map of temper atur e. At the value of time
step selected, only two cycles for solution of the pr essur e and temper atur e
equations wer e needed, which is the minimum necessar y for the explicit calcu-
lation of the cr oss-der ivative disper sive-flux ter ms. Dur ing the pr oduction
par t of the cycle, we can see the pr efer ential withdr awal of the war mer water
fr om the upper par t of the r egion, caused by the enhanced mobility of the
water at higher temper atur e. An additional zone, shown as minus signs on the
contour maps, shows that the temper atur e is below the lower limit of 20 C
selected for these plots. Again, this is a spatial-oscillation effect, caused
by the coar seness of the gr id in conjunction with centr al differ encing for the
advective ter ms. The global-balance summar y shows that, at the end of 90 days
of withdr awal, about 86 per cent of the heat has been r ecover ed. Only about
0. 1 per cent of the heat left the r egion thr ough the boundar y at the exter ior
r adius. The fluid-withdr awal and heat-withdr awal r ates ar e shown on a per -
layer basis at the end of the simulation. The well is pr oducing water at
about 38 C at this time.
305
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t
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*K cs j cs j cs j + cs j cs j cs j + cs j cs j + cs j cs j cs j +
eg
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341
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9. NOTATION
9. 1 ROMAN
a. coefficients of the var ious u. . , in the spatially discr etized
i ijk v
equations.
a' . coefficients of the var ious u. , in the spatially discr etized
equations for the cylindr ical-coor dinate system.
a 1 implicit ter m for aquifer -influence-function or heat-conduction
boundar y conditions ( appr opr iate units) .
82 implicit ter m coefficient for aquifer -influence-function or
heat-conduction boundar y conditions ( appr opr iate units) .
A matr ix of coefficients for the 6u vector for the finite-differ ence
equations ( eq. 3. 6. 2. la) .
Banded, spar se submatr ices of the matr ix A f r tne finite-
differ ence equations.
A capacitance coefficient ( appr opr iate units) .
A value of capacitance coefficient within subdomain s of cell m.
ms
b vector of known ter ms on the r ight-hand side for the finite-
differ ence equations.
b thickness of an outer -aquifer r egion ( m) .
b u _ effective thickness of a heat-conducting medium exter ior to the
nL
r egion ( m) .
b thickness of an aquitar d layer ( m) .
343
b-, thickness of a r iver bed sediment ( m) .
K
J b. coefficient in the appr oximation to the tr ansient aquifer -influence
function given by equation 3. 4. 4. 2. 5.
B coefficient of disper sion or diffusion ( appr opr iate units) .
B O ,BI par ameter s for the temper atur e-dependence of viscosity ( C) .
tensor of diffusion or disper sion of r ank 3 ( appr opr iate units) .
B . . tensor components of B_.
J
c f aver age heat capacity of the fluid phase at constant pr essur e
( J /kg- C) .
c, heat capacity of pur e water at constant pr essur e ( J /kg- C)
c heat capacity of the solid phase ( por ous matr ix) at constant pr essur e
( J /kg- C) .
c heat capacity of the exter ior heat-conducting medium at co. . .
pr essur e ( J /kg- C) .
C. . coefficient in the capacitance matr ix for the discr etized equations
( appr opr iate units) .
C vector of inter stitial velocity ( m/s) .
C. ( m,p,q) vector components of C in the ith dir ection, for the cell m,
face p, in element q ( m/s) .
d input data item.
d . coefficient in the ser ies expansion for pr essur e ( eq. 3. 3. 2. 4c)
( Pa/m) .
344
d_. coefficient in the ser ies expansion for temper atur e ( eq. 3. 3. 2. 4d)
d coefficient vector for ser ies expansion ( eq. 3. 3. 2. 5b) .
H- submatr ices on the diagonal of matr ix A-
D effective-molecular -diffusivity coefficient of the solute ( m 2 /s) .
m
D,, ther mal diffusivity of the medium sur r ounding a well r iser ( m 2 /s)
r lr m
Du ther mo-mechanical disper sion tensor fr om flow mechanisms ( W/m- C)
H
DH ther mal diffusivity for an exter ior medium at a heat-conduction
boundar y ( m 2 /s) .
Dw . . ther mo-mechanical-disper sion-tensor component ( W/m- C) .

D C mechanical-disper sion-coefficient tensor ( m 2 /s) .

D 0 . . mechanical-disper sion-tensor component ( m 2 /s) .

D 0 . . hydr odynamic-disper sion coefficient ( m 2 /s) .
D. ,. . ther mo-hydr odynamic-disper sion coefficient ( W/m- C) .
D coefficient for a sour ce pr opor tional to the dependent var iable
( appr opr iate units) .
D value of D in cell m for subdomain s.
ms
345
E. coefficient vector for a node; i = 1 for flow equation, i = 2 for
heat- tr anspor t equation, i = 3 for solute- tr anspor t equation.
E sour ce-ter m intensity ( appr opr iate units) .
E f ^ sour ce-ter m intensity for sour ce s in cell m ( appr opr iate units)
s ^m^
E value of sour ce ter m in cell m.
m
f-, 0 fr action of cell thickness that is satur ated for a fr ee-sur face
r b
boundar y condition ( -) .
f head-loss fr iction factor for a well r iser ( -) .
f head-loss fr iction factor . for a well bor e ( -) .
w
f angle-of-influence factor for aquifer -influence-function boundar y
condition ( -) .
CJ heat-flux function ( Car slaw and J aeger ) to an infinite medium fr om
a constant-temper atur e cylindr ical sour ce ( -) .
F. vector component of the known ter ms at time level n in the thr ee
discr etized system equations for a given node, i = 1,2,3.
F spatial finite-differ ence function.
F spatial finite-differ ence function evaluated at time level n.
e
F CJ appr oximation to F CJ function for small dimensionless time.
F_ T appr oximation to F_ T function for lar ge dimensionless time
LJ LJ
F function for the well-r iser calculation ( eq. 2. 4. 2. 11) .
346
g gravitational cons tant (m/s 2).
I
g component of gr avitational acceler ation in the dir ection nor mal
to the face p.
G function for the well-r iser calculation ( eq. 2. 4. 2. 11) .
h heat-tr ansfer coefficient fr om the fluid to a r iser pipe ( W/m 2 - C)
H specific enthalpy of the fluid phase ( J /kg) .
H~ specific enthalpy of fluid at a r egion boundar y ( J /kg) .
H specific enthalpy of fluid in an outer aquifer ( J /kg) .
H specific enthalpy of fluid in a well r iser ( J /kg) .
H specific enthalpy of the solid phase ( J /kg) .
a t
J _ vector of specified total flux at a boundar y ( appr opr iate units)
J . component of specified flux at a boundar y in the ith dir ection.
J . component of specified flux at a boundar y in the ith dir ection in
element q.
]| por ous-medium per meability tensor ( m 2 ) .
k per meability of an outer -aquifer r egion ( m 2 ) .
k- per meability of an aquitar d layer ( m 2 ) .
k_ per meability of a r iver bed sediment ( m 2 ) .
k mean per meability ar ound a well between r and r ( m 2 )
w * we
347
k per meability in the x-dir ection ( m 2 ) .
A
k per meability in the y-dir ection ( m 2 ) .
k per meability in the dir ection nor mal to face p for subdomain q ( m 2 ) .
k r ( n aver age r adial per meability ar ound the well in cell m at level ( m 2 )
win \x * J
k per meability for cell m, face p, subdomain q ( m 2 ) .
K, equilibr ium-distr ibution coefficient ( m 3 /kg) .
K ther mal conductivity of a medium exter ior to the simulation r egion
( W/m- C) .
K f ther mal conductivity of the fluid ( W/m- C) .
K ther mal conductivity of a r iser pipe ( W/m- C) .
K ther mal conductivity of the medium sur r ounding a r iser pipe ( W/m- C)
K ther mal conductivity of the solid phase ( por ous matr ix) ( W/m- C) .
s
K Augmented por osity factor for subdomain s ( eq. 3. 1. 4. 4k) ( -) .
S
H distance along the well bor e or well r iser ( m) .
S , , lower end of a well-scr een inter val ( m) .
J L index of the bottom level of a well scr een
Li
&. . upper end of a well-scr een inter val ( m) .
$, , , index of the top level of a well scr een.
348
L length of a well r iser ( m) .
I,,. . length of a well bor e in the lower half of cell m at level ( m)
L length of a well bor e in the upper half of cell m at level ( m)
L. submatr ices below the diagonal of matr ix & .
m cell number with coor dinate indices i,j,k.
m( i-l) cell number with coor dinate indices i-l,j,k.
m( ) cell number associated with well bor e level .
M total number of nodes in the simulation r egion.
MA number of pot-aquifer boundar y-condition cells.
^ M well mobility per unit length of well bor e ( m 3 /s-m-Pa) .
I
M well mobility per unit length of well bor e at level ( m 3 /s-m-Pa)
m mass of fluid plus effective additional fluid mass fr om sor ption
in cell m ( kg) .
n data r epeat factor .
n vector in the outwar d nor mal dir ection to the boundar y.
N number of gr id points in the r -dir ection,
N number of gr id points in the x-dir ection,
N number of gr id points in the y-dir ection,
349
N number of gr id points in the z-dir ection.
z
N number of line sour ces in the r egion,
s
p fluid pr essur e r elative to atmospher ic pr essur e ( Pa) ,
p absolute pr essur e ( Pa) .
p aver age pr essur e ar ound a well between r and r ( Pa) .
P-. pr essur e at a boundar y ( Pa) .
D
p' dimensionless pr essur e at an aquifer -influence-function boundar y ( -)
( eq. 2. 5. 4. 2. 6b) .
p pr essur e in the outer -aquifer r egion ( Pa) .
p initial specified pr essur e in an outer -aquifer r egion ( Pa) .
p. . pr essur e of injected fluid ( Pa)
p pr essur e at node m ( Pa) .
p pr essur e at a r efer ence state for density ( Pa) .
p pr essur e at a r efer ence state for enthalpy ( Pa) .
OH
p absolute pr essur e at a r efer ence state for enthalpy ( Pa) .
OH
p pr essur e aver aged acr oss a r iser cr oss section ( Pa) .
p , pr essur e aver aged acr oss a r iser cr oss section at location
( Pa) .
350
*
p inter mediate value of pr essur e aver aged over a r iser cr oss section
( Pa) .
p absolute pr essur e of satur ated water at zer o degr ees Celsius ( Pa) ,
sat
p pr essur e at the well bor e ( Pa) ,
p , pr essur e at a well datum ( Pa) .
p pr essur e in the well bor e at level $, ( Pa) .
p initial pr essur e distr ibution ( Pa) .
P' . dimensionless pr essur e r esponse to a unit-step withdr awal flow r ate
q fluid-sour ce, flow-r ate intensity ( m 3 /m 3 -s) .

fi
q_. specified fluid-flux-vector components ( m 3 /m 2 -s)
r 1
qF nor mal component of fluid flux ( m 3 /m 2 -s) .
q f fluid flux fr om a well ( m 3 /m 2 -s) .
qu heat-sour ce-r ate intensity ( W/m 3 ) .
M
qw heat flux at the heat-conduction boundar y ( W/m 2 )
qu . specified heat-flux-vector components ( W/m 2 ) .
HI
q. jT heat flux acr oss a leakage boundar y ( W/m 2 ) .
ML
q,, nor mal component of heat flux ( W/m 2 ) .
Mn
351
qT fluid flux acr oss a leakage boundar y ( m 3 /m 2 -s) .
q_ fluid flux acr oss a r iver -leakage boundar y ( m 3 /m 2 -s) .
R
limit on the fluid flux fr om a r iver to the aquifer ( m 3 /m 2 -s) .
n
qc . specified solute-flux-vector components ( kg/m 2 -s) .
t) i
qCT solute flux acr oss a leakage boundar y ( kg/m 2 -s) .
oLi
q_ nor mal component of solute flux ( kg/m 2 -s) .
q volumetr ic flow r ate per unit length of well bor e; ( positive
is fr om the well to the aquifer ) ( m 3 /m-s) .
Q fluid-mass-sour ce flow r ate ( kg/s) .
Q' A dimensionless flow r ate per unit thickness at an aquifer -influence-
function boundar y ( -) .
QA constant specified flow r ate at an aquifer -influence-function
boundar y ( m 3 /s) .
QA volumetr ic flow r ate acr oss the boundar y for cell m between the inner -
and outer -aquifer r egions; ( positive is into the inner r egion)
( m 3 /s) .
Q,, specified flow r ate per unit thickness at the aquifer -influence-
r $
function boundar y of the r egion ( m 3 /m-s) .
Q,. , mass flow r ate in a well r iser ( kg/s) .
u _ heat-flow r ate acr oss a heat-conduction boundar y at cell m ( W) .
nLm
352
Qff heat tr ansfer ed per unit mass per unit length to the fluid in a
^ r iser ( J /kg-m) .
QT volumetr ic-flow r ate acr oss a leakage boundar y at cell m ( m 3 /s) .
Q_ volumetr ic-flow r ate of a sour ce ter m for cell m at time level n
m
including specified-flux boundar y condition and line sour ces ( m 3 /s)
Q' ,, dimensionless flow-r ate r esponse to a unit step change of pr essur e.
Q-. volumetr ic-flow r ate acr oss a r iver -leakage boundar y at cell m
Km
( m 3 /s) .
0 volumetr ic-flow r ate fr om a well to the aquifer ( m 3 /s) .
00 volumetr ic-flow r ate fr om a well to the aquifer at well bor e
level H ( m 3 /s) .
V r distance along the r -coor dinate dir ection ( m) .
r r adius of influence of a well ( m) .
r ,, exter ior r adius of an outer -aquifer r egion ( m) .
l
TI inter ior r adius of the r egion, cylindr ical coor dinates ( m) .
r . i r adius of the cell boundar y between the node at r . and the node at
r _ inter ior r adius of outer -aquifer r egion ( m) .
r ,. exter ior r adius of the r egion, cylindr ical coor dinates ( m)
r
r inner r adius of a well-r iser pipe ( m) .
353
r well-bor e r adius ( m) .
w
R r atio of exter ior to inter ior r adius for an outer -aquifer r egion
for the aquifer -influence-function boundar y condition ( -) .
R,. tr ansfer of solute fr om fluid to solid phase per unit mass of
solid phase ( kg/s-kg) .
R. r ight-hand side ter ms for the ith equation, i = 1,2,3 for pr essur e,
temper atur e, and mass fr action r espectively.
R r ational-function vector that appr oximates the r ight-hand-side of
equation 3. 3. 2. 6.
spectr al r adius of the Gauss-Seidel iter ation matr ix.
S specific stor age for a confined aquifer ( eq. 2. 2. 5. 5) ( m" 1 ) .
. p ar ea of the aquifer -influence-function boundar y face for cell ,
face p, element q ( m 2 ) .
S boundar y sur face of cell m ( m 2 ) .
S par t of the boundar y sur face of cell m that belongs to face p ( m 2 )
S par t of the boundar y sur face of cell m that belongs to face p in
element q ( m 2 ) .
S. par t of the boundar y sur face of cell m that is an aquifer -influence-
function boundar y ( m 2 ) .
S_. T par t of the boundar y sur face of cell m that is a leakage boundar y
BLm
( m 2 ) .
354
par t of the boundar y sur face of cell m that is a heat-conduction
boundar y ( m 2 ) .
5 1 par ts of the r egion boundar y wher e specified-value boundar y
conditions ar e applied ( Dir chlet boundar y conditions) ;
u = p, T, or w.
5 2 par ts of the r egion boundar y wher e specified-flux boundar y
conditions ar e applied ( Neumann boundar y conditions) ;
u = p, T, or w.
5 3 par t of the boundar y that is an aquifer -leakage boundar y.
5 4 par t of the boundar y that is a r iver -leakage boundar y.
5 5 par t of the r egion boundar y that is a heat-conduction boundar y,
5 6 par t of the r egion boundar y that is a fr ee-sur face boundar y,
t time ( s) .
t time at level n ( s)
t' dimensionless time defined by equation 2. 5. 4. 2. 5c ( -) .
T temper atur e of the fluid and por ous medium ( C) .
T ambient temper atur e of the medium adjacent to a well r iser ( C) .
3-
T_ temper atur e at a boundar y ( C) .
D
T temper atur e in the medium exter ior to a heat-conduction boundar y
T temper atur e at a r efer ence state for density ( C) .
o
355
T temper atur e at a r efer ence state for enthalpy ( C) .
T temper atur e at a r efer ence state for fluid viscosity ( C) .
T temper atur e of the fluid aver aged acr oss a r iser cr oss section ( C) .
TI temper atur e solution to the fir st heat-conduction pr oblem
( eq. 2. 5. 5. 3a-d) ( C) .
T temper atur e solution to the second heat-conduction pr oblem
( eq. 2. 5. 5. 4a-d) ( C) .
T* temper atur e of a fluid sour ce ( C) .
T initial-temper atur e distr ibution ( C) .
T initial-temper atur e pr ofile in the exter ior medium ( C) .
T. . temper atur e of injected fluid ( C) .
T. . unit-step temper atur e-r esponse solution to heat-conduction pr oblem
( eq. 2. 5. 5. 6b) ( C) .
T , temper atur e of the fluid at a well datum ( C)
absolute temper atur e ( K) .
T . conductance for flow ( kg/s-Pa) or ( m-s) .
F l.
r __. conductance for heat tr anspor t ( W/ C) .
Hi
r _. conductance for solute tr anspor t ( kg/s) .
Ol
r conductance for flow at a well bor e in the cylindr ical coor dinate
system ( m-s) .
356
u gener ic dependent var iable ( appr opr iate units)
u-j boundar y-condition distr ibution of u.
15
u initial-condition distr ibution of u.
u. . . value of u at x. , y. , z. at time t .
ijk i' y j 9 k
u. , value of u at x. , z, in cylindr ical-coor dinate system at time t .
UT over all heat-tr ansfer ^coefficient for the fluid, r iser -pipe, and
sur r ounding medium ( W/m 2 - C) .
H. submatr ices of matr ix & above the diagonal,
i
v inter stitial-velocity vector ( m/s) .
v magnitude of the inter stitial velocity ( m/s) .
v. inter stitial-velocity component in the ith dir ection ( m/s) .
v velocity aver aged acr oss a r iser cr oss section at a given z-level
( m/s) .
v velocity aver aged acr oss a well-bor e cr oss section at a given z-level
( m/s) .
V r egion of the aquifer for simulation.
V, bulk or total volume of a fixed mass of por ous medium ( m 3 ) .
V volume of an outer -aquifer r egion ( m 3 ) .
357
V. volume of an outer -aquifer r egion that influences boundar y cell $,
( m 3 ) .
V volume of cell m ( m 3 ) .
m
V volume of subdomain s in cell m ( m 3 ) .
ms
w mass fr action of solute in the fluid phase ( -) .
w_ mass fr action of solute at a boundar y ( -) .
w mass fr action of solute in an outer aquifer outside a leakage
boundar y ( -) .
w . minimum solute-mass fr action for scaling ( -) .
w maximum solute-mass fr action for scaling ( -) .
max 6
w mass fr action of solute at a r efer ence state for density ( -) .
w' scaled-mass fr action of solute defined by equation 2. 2. 1. 2 ( -) .
w mass fr action of solute initial distr ibution ( -) .
w* mass fr action of solute in the fluid sour ce ( -) .
w mass fr action of solute on the solid phase ( -) .
W cumulative net flow fr om an outer - to an inner -aquifer r egion ( m 3 )
W_ well index per unit length of well bor e defined by equation 2. 4. 1. 2
( m 2 ) .
x position vector of node point m ( m) .
358
x distance along the x-coor dinate dir ection ( m) .
x vector of position in the simulation r egion including the boundar y
( m) .
location vector of line sour ce s in cell m ( m) .
y distance along the y-coor dinate dir ection ( m) .
Y Pr essur e and temper atur e vector in a well r iser .
z distance along the z-coor dinate or ver tical dir ection ( m) .
z. . elevation of the r egion boundar y ( m) .
D
z elevation of the top of an aquitar d layer ( m) .
ZQ elevation of the node in a well at level S i ( m) .
W Z TC elevation of the land sur face ( m) .
J -j O
z elevation of the node of cell m ( m) .
m
z coor dinate in the outwar d-nor mal dir ection to the boundar y ( m) .
z_ elevation of a r iver bottom ( m) .
z c elevation of the water sur face of a r iver ( m)
Kr b
z , elevation of a well datum ( m) .
wd
359
9. 2 GREEK
OL bulk compr essibility of the por ous medium ( Pa ) .
OL bulk compr essibility of the por ous medium in an outer r egion ( Pa ) .
OL. disper sivity longitudinal to the flow dir ection ( m) .
OL, disper sivity tr ansver se to the flow dir ection ( m) .
1
Of r ock compr essibility ( Pa ) .
YA appor tionment factor for aquifer -influence-function flow r ate ( -) .
YT, fr action of r iver bed ar ea per unit ar ea of aquifer boundar y ( -) .
K
p fluid compr essibility ( Pa ) .
P T fluid coefficient of ther mal expansion ( C ) .
P slope of fluid density as a function of mass fr action divided by
the r efer ence fluid density ( -) .
P fluid compr essibility in an outer r egion ( Pa ) .
p' slope of fluid density as a function of scaled-mass fr action divided
W
by the r efer ence fluid density ( -) .
e effective por osity ( -) .
8 effective por osity of an outer -aquifer r egion ( -)
X linear decay constant ( s ) .
360
A. . minimum estimate of spectr al r adius or maximum eigenvalue
mm r e
( eq. 3. 7. 2. 6a) .
A. maximum estimate of spectr al r adius or maximum eigenvalue
( eq. 3. 7. 2. 6b) .
[j viscosity of the fluid ( kg/m-s) .
H viscosity of the fluid in an outer -aquifer r egion ( kg/m-s) .
H T viscosity of fluid in an aquitar d layer ( kg/m-s) .
J L
H( T ,w' ) viscosity at the r efer ence temper atur e ( kg/m-s) .
jj,, viscosity of the fluid in a r iver bed ( kg/m-s) .
K
p aver age viscosity at cell face p at time t ( kg/m-s) .
Ho viscosity at the minimum mass fr action ( kg/m-s) .
Hi viscosity at the maximum mass fr action ( kg/m-s) .
H viscosity of the fluid in a r iser pipe ( kg/m-s) .
V counter index for successive-over r elaxation iter ation.
$ potential ener gy per unit mass of fluid in the aquifer outside
a leakage boundar y ( Nt-m/kg) .
p fluid density ( kg/m 3 ) .
p, bulk density of the por ous medium ( mass/unit volume of dr y por ous
medium) ( kg/m 3 ) .
361
p_ fluid density at the r egion boundar y ( kg/m 3 ) .
15
p fluid density outside a leakage boundar y ( kg/m 3 )
p fluid density at a r efer ence pr essur e, temper atur e, and mass
fr action ( kg/m 3 ) .
p fluid density aver aged acr oss a well-r iser cr oss section ( kg/m 3 ) .
p_. fluid density of the r iver ( kg/m 3 ) .
K
p density of the solid phase of the por ous matr ix ( mass/unit volume of
s
solid phase) ( kg/m 3 ) .
p density of the solid phase of the por ous matr ix exter ior to the
simulation r egion ( mass/unit volume of solid phase) ( kg/m 3 ) .
p aver age fluid density in a well bor e ( kg/m 3 ) .
p aver age density at cell face p at time t ( kg/m 3 ) .
p* density of a fluid sour ce ( kg/m 3 ) .
a spatial weighting coefficient ( eq. 3. 1. 4. 4) .
T dimensionless time for heat tr ansfer fr om a defined well r iser by
equation 2. 4. 2. 6c ( -) .
Q factor for time differ encing ( eq. 3. 1. 3. 4) .
8 angle between the well r iser and the z-coor dinate ( deg)
Q angle between the well bor e and the z-coor dinate ( deg) .
362
U) over r elaxation factor ( eq. 3. 7. 2. 2) .
^ U) optimum over r elaxation factor ( eq. 3. 7. 2. 7) .
9. 3 MATHEMATICAL OPERATORS AND SPECIAL FUNCTIONS
6u vector of dependent var iables for the finite-differ ence equations
6u tempor al change in u.
Au spatial change in u.
6u maximum tempor al change in u.
max * &
6u specified maximum tempor al change in u.
u aver age value of u.
Ar wall thickness of a well-r iser pipe ( m)
6t cur r ent time-step length.
6t pr evious time-step length.
o
V del oper ator ; e r + e ^ + e x in car tesian coor dinates;
^ ' x 9x y 8y z 8z '
3 13 3
^ + e Q r ^ + e^ in cylindr ical coor dinates
r 8r 6 r 80 z 8z J
| | absolute value.
363
8 der ivative in the outwar d-nor mal dir ection at a boundar y
8n
6. . Kr onecker delta function; =1 for i=j, = 0 for i^j.
J
6( x-x ) delta function for the point sour ce in a cell at x
s r s
1 identity matr ix of r ank 3.
J Bessel function of the fir st kind, or der n.
Y Bessel function of the second kind, or der n,
Euler ' s constant ~ 0. 577.
x - spatial aver age of the r ate of pr essur e change at the aquifer -
influence-function boundar y ( Pa/s) .
e
x spatial aver age of the r ate of pr essur e change in an outer -
aquifer r egion ( Pa/s)
r r aver age r ate of pr essur e change at the boundar y of an inner
r egion ( Pa/s)
aQm
implicit ter m for fluid line sour ces at the nth time level
n ( kg/s-Pa) .
364
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371
11. SUPPLEMENTAL DATA
Because of the excessive length ( about 12,000 lines) , no pr ogr am listing
is pr ovided for the HST3D code. However , listings of the major pr ogr am
var iables and a cr oss-r efer ence table ar e pr ovided to aid the user in er r or
tr acing and pr ogr am modification.
11. 1 HST3D PROGRAM VARIABLE LIST WITH DEFINITIONS
The following pr ogr am-var iable list ( table 11. 1) contains all of the
major var iable names with br ief definitions. Minor var iables including loop
indices, ar r ay subscr ipts, and tempor ar y r esults, have not been included.
Most tempor ar y var iables begin with the letter U with the r emainder of the
name based on the cor r esponding major var iable. Var iably par titioned ar r ay
pointer s begin with the letter I.
372
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E
C
T
I
O
N

T
O

A

H
E
A
T

C
O
N
D
U
C
T
I
O
N

B
O
U
N
D
A
R
Y

F
A
C
E

F
O
R

H
E
A
T

C
O
N
D
U
C
T
I
O
N

B
.
C
.
Z
P
I
N
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T

-

Z
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L
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O
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S
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I
N
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A
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P
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F
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A
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I
N
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C
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-

T
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I
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T
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I
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U
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F
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M
A
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-

Z
-
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A
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L
O
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A
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S

O
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T
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A
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R
E

P
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I
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E

D
A
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A

F
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I
N
I
T
I
A
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C
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-

L
O
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A
T
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O
N
S

A
L
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T
H
E

O
U
T
W
A
R
D

N
O
R
M
A
L

T
O

H
E
A
T
-
C
O
N
D
U
C
T
I
O
N

B
O
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N
D
A
R
Y

F
A
C
E
S

O
F

T
E
M
P
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R
A
T
U
R
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P
R
O
F
I
L
E

D
A
T
A

F
O
R

I
N
I
T
I
A
L

C
O
N
D
I
T
I
O
N
S
Z
W
K

-

L
O
C
A
T
I
O
N

A
L
O
N
G

A

W
E
L
L
-
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I
S
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P
I
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K
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-

Z
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A
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L
O
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A
T
I
O
N

O
F

A

W
E
L
L

D
A
T
U
M
O
J
v
o
t
o
11. 2 CROSS-REFERENCE LIST OF VARIABLES
The following cr oss-r efer ence list ( table 11. 2) shows in which sub-
pr ogr ams each var iable appear s. Actual line number s within each subpr ogr am
ar e not pr ovided; however , ever y FORTRAN compiler can pr ovide a local cr oss-
r efer ence map for a given subpr ogr am. The fir st column contains the var iable
names and the second column lists the subpr ogr ams that employ each var iable.
The thir d column gives the var iable type and the dimension, if an ar r ay.
Some var iables ar e scalar s in some subpr ogr ams and ar r ays in other s; however ,
the definitions ar e the same.
394
T
a
b
l
e

1
1
.
2

C
r
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s
s
-
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f
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4
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1
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(
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1
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11. 3 CROSS-REFERENCE LIST OF COMMON BLOCKS
A cr oss-r efer ence list of common blocks ( table 11. 3) shows in which
subpr ogr ams each named common block appear s. Blank common is used only for
the two var iably-par titioned ar r ays. Gener ally, the common block names r elate
to the subpr ogr am in which the var iables of that common block ar e defined
fir st. All common blocks ar e contained in the main pr ogr am.
509
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