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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
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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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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) .
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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individual wells and gr ids in r eser voir modelling: Society of Petr oleum
Engineer s J our nal, v. 8, no. 4, p. 341-346.
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Pr entice Hall, 322 p.
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370
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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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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
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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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