Readme

Release 2013-2
September 2013
MFIX2013-2Readmefile

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Imagecredits:
Coverpage:AaronMorris,UniversityofColoradoatBoulder:MFIX-DEMsimulationof
solidsfallingthroughanarrayofhexagonaltubes.
Page7,top:AytekinGel,ALPEMIConsulting,LLC:MFIX-TFMsimulationofcoaljet
penetration,coloredbyCO2speciesmassfraction.
Page7,bottom:JordanMusser,DOENETL:ReactiveMFIX-DEMsimulationofa
spoutedbed,particlescoloredbytemperature.
Page8,top:RahulGarg,URSE&CInc.:MFIX-PICsimulationofacyclone,showing
particlesandstreamlines,coloredbyvelocity.
Page8,bottom:JordanMusser,DOENETL:MFIX-Hybridsimulationofabubblingbed
withtwosolidsphases(onecontinuousphaseandonediscretephase).The
backgroundiscoloredbysolidsbulkdensity(continuousphase)andspheresrepresent
thesecondsolidsphase.


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Notice
Neither the United States Government nor any agency thereof, nor any of
theiremployees,makesanywarranty,expressorimplied,orassumesany
legalliabilityorresponsibilityfortheaccuracy,completeness,orusefulness
of any information, apparatus, product, or process disclosed or represents
thatitsusewouldnotinfringeprivatelyownedrights.
MFIXisprovidedwithoutanyusersupportforapplicationsinthe
user'simmediateorganization.Itshouldnotberedistributedinwhole
orinpart.
TheuseofMFIXistobeacknowledgedinanypublishedpaperbased
oncomputationsusingthissoftwarebycitingtheMFIXtheory
manual.Someofthesubmodelsarebeingdevelopedbyresearchers
outsideofNETL.Theuseofsuchsubmodelsistobeacknowledged
bycitingtheappropriatepapersofthedevelopersofthesubmodels.
Theauthorswouldappreciatereceivinganyreportsofbugsorother
difficultieswiththesoftware,enhancementstothesoftware,and
accountsofpracticalapplicationsofthissoftware.
Disclaimer
Thisreportwaspreparedasanaccountofworksponsoredbyan
agencyoftheUnitedStatesGovernment.NeithertheUnitedStates
Governmentnoranyagencythereof,noranyoftheiremployees,makes
anywarranty,expressorimplied,orassumesanylegalliabilityor
responsibilityfortheaccuracy,completeness,orusefulnessofany
information,apparatus,product,orprocessdisclosed,orrepresentsthat
itsusewouldnotinfringeprivatelyownedrights.Referencehereintoany
specificcommercialproduct,process,orservicebytradename,
trademark,manufacturer,orotherwisedoesnotnecessarilyconstituteor
implyitsendorsement,recommendation,orfavoringbytheUnited
StatesGovernmentoranyagencythereof.Theviewsandopinionsof
authorsexpressedhereindonotnecessarilystateorreflectthoseofthe
UnitedStatesGovernmentoranyagencythereof.


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TableofContents

1. Introduction...........................................................................................................6
2. DevelopmentstateofMFIXmodels........................................................................7
3. 2013-2Releasenotes............................................................................................9
4. SettingUpandRunningMFIXonaUNIX/LINUXWorkstation...............................10
4.1. CreatingMFIXDirectory.......................................................................................10
4.2. Aliascreation.......................................................................................................11
4.3. Creationofexecutablefiles..................................................................................12
4.3.1. MFIXMakefiles.............................................................................................13
4.3.2. CompilingMFIXforthefirsttime:Astep-by-stepexample..............................15
4.3.3. CompilingPOSTMFIX...................................................................................17
4.4. VisualizingDatawithParaView............................................................................19
4.5. StartingaNewRun..............................................................................................20
4.6. ModifyingthePost-ProcessingCodes..................................................................24
5. SettingUpandRunningMFIXonWindowsWorkstation.......................................24
5.1. InstallingMFIXonWindowsOS...........................................................................24
5.2. InstallingtheMFIXCodeusingCygwinonWindowsOS.......................................24
6. MFIXatRunTime................................................................................................26
6.1. MFIXOutputandMessages.................................................................................26
6.2. RestartingaRun..................................................................................................28
6.3. WhentheRunDoesNotConverge......................................................................28
7. KeywordsinInputDataFile(mfix.dat)..................................................................29
7.1. RunControl.........................................................................................................30
7.2. PhysicalParameters............................................................................................36
7.3. NumericalParameters.........................................................................................39
7.4. GeometryandDiscretization................................................................................44
7.5. GasPhase..........................................................................................................47
7.6. SolidsPhase.......................................................................................................47
7.7. InitialConditions..................................................................................................48
7.8. BoundaryConditions...........................................................................................51
7.9. InternalSurfaces.................................................................................................59
7.10. PointSourceMassInlets...............................................................................61

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7.11. OutputControl...............................................................................................63
7.12. ChemicalReactionsbasicoptions...............................................................65
7.13. Chemicalreactionsadvancedoptions..........................................................80
7.14. ThermochemicalProperties...........................................................................82
7.15. User-DefinedSubroutines.............................................................................84
7.16. ParallelizationControls..................................................................................87
7.17. MFIXExecutioninBatchQueueEnvironment................................................88
7.18. DiscreteElementModel(DEM)......................................................................90
7.19. MPPICmodel:.............................................................................................103
7.20. DirectQuadratureMethodofMoments(DQMOM)........................................106
7.21. QuadratureMethodofMoments(QMOM)....................................................107
7.22. CohesionModelinDEM..............................................................................107
7.23. Cartesiangrid..............................................................................................111
8. Mailinglists........................................................................................................112
9. Usercontribution...............................................................................................113


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1. Introduction
MFIXisanopen-sourcemultiphaseflowsolverandisthereforefreetodownloadand
use.Aone-timefreeregistrationisrequiredpriortodownloadingthesourcecode.To
register,gototheMFIXwebsiteathttps://mfix.netl.doe.gov,clickon"Register"atthe
bottomofthehomepageorgodirectlytohttps://mfix.netl.doe.gov/registration.php.
Completetheform,readthenoticeandclickon"IAgree"tosubmityourapplication.
Onceyourapplicationhasbeenreviewedandaccepted,youwillreceiveanemail
notification,andinstructionstodownloadthecode.
Theaboveflowchartprovidesanoverviewoftheworkflowandrelatedsectionsinthis
documentforquickreview.
SomeFrequentlyAskedQuestionslocatedathttps://mfix.netl.doe.gov/faq.phpmaybe
usefultoreviewbeforedownloadingMFIX.

MFIX
Installation
(Sections 4.1 to 4.3)
MFIX
Input setup
(Sections 7)
Run MFIX
(Sections 4.5 & 6)
Post-processing &
Visualization
(Sections 4.3.3 & 4.4)

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2. DevelopmentstateofMFIXmodels

MFIXprovidesasuiteofmodelsthattreatthecarrierphase(typicallythegasphase
1
)
anddispersephase(typicallythesolidsphase)differently.Theircurrentstateof
developmentissummarizedinthetablesbelow.

Two Fluid Model: MFIX-TFM (Eulerian-Eulerian)

Bothgasandsolidsphasesaretreatedasinterpenetratingcontinuumphases.

Serial
DMP
SMP
Continuity Equations
Momentum Equations
Energy Equations
Species Equations
Chemical Reactions
Cartesian cut-cell

Discrete Element Method: MFIX-DEM (Eulerian-Lagrangian)

Thegasphaseistreatedascontinuumandparticlespositionsaretrackedindividually.
Particlecollisionsaredirectlyresolved.

Serial
DMP
SMP
Momentum Equations
Energy Equations
Species Equations
Chemical Reactions
Cartesian cut-cell

1
Forbubblygas-liquidflows,thecarrierphasewouldbetheliquidphaseandthe
dispersephasewouldbethegasbubbles.


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Particle in Cell: MFIX-PIC (Eulerian-Lagrangian)

Thegasphaseistreatedascontinuumandparticlesarerepresentedasparcels.
Collisionsarenotdirectlyresolved.SimulationsrunfasterthanDEM,withatrade-off
betweenspeedandaccuracy.

Serial
DMP
SMP
Momentum Equations
Energy Equations
Species Equations
Chemical Reactions
Cartesian cut-cell

Hybrid model: MFIX-Hybrid (Eulerian-Lagrangian-Eulerian)

Thegasphaseistreatedascontinuum.Eachsolidphasecanbetreatedeitheras
continuous(e.g.,thedensephase)ordiscrete(e.g.,thesparsephase).

Serial
DMP
SMP
Momentum Equations
Energy Equations
Species Equations
Chemical Reactions
Cartesian cut-cell

implementedandfullytested
implementedwithlimitedtesting
nottestedorstatusunknown
ModelsnotextendedtoDMP-parallelareonlyavailableforserialruns.
ModelsnotextendedtoSMP-parallelareavailableforSMPrunsbutdonotscalewith
threadcount.


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3. 2013-2Releasenotes
ForMFIXusersupgradingtothe2013-2Release,pleasenotethefollowingchanges
fromtheprevious(2013-1)release:
Newfeaturesadded:
Stiffchemistrysolver
Thestiffchemistrysolverwascompletelyoverhauledtoeliminateanyuser-
coding.Thiscapabilitycannowbeactivatedwithasinglekeyword(section7.13).
Pointsource
Theabilitytospecifymassinletpointsourceanywhereinthedomainwasadded.
Thiscanbeusefulwhenmodelingasmallsideinlet,withouthavingtoresolvethe
actualgeometry(section7.10).
Subgridmodels
Thetwo-fluidIgciandMiliolifilteredmodelswereimplementedandcanbe
activatedbynewkeywords(page35).
DEMclusterdetection
Analgorithmtodetectclustersandcollectinformationwasimplemented(page
102).
Changesinexistingfeatures:
Parallelexecution
TheSMPdirectiveshavebeenupdatedinkey-subroutines.TheSMPcompilation
options(includinghybridSMP+DMP)havebeenturnedbackon.Pleasenotethat
thereportedCPUtimemaybeinaccurateinSMPmode.


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4. SettingUpandRunningMFIXonaUNIX/LINUXWorkstation
Pleasereadthisfilecarefullyandifyoustillhaveproblemswithinstallationoruse,send
anemailtomfix-help@mfix.netl.doe.govifyouhaveany.Beforesendingaquestion,
pleasesubscribetomfix-helpmailinglistathttps://mfix.netl.doe.gov/sympa/info/mfix-
help.Oncesubscribed,pleasesearchthearchivesat
https://mfix.netl.doe.gov/sympa/arc/mfix-helpasyourquestionmightbealready
answered.
4.1. CreatingMFIXDirectory
ItisassumedthatyouhaveregisteredanddownloadedMFIX.MFIXisdistributedasa
tarball,calledmfix.tar.gz.Afterdownloadingthetarball,makesureitislocatedinyour
homedirectory.
ToinstallMFIX(version2013-2)fromthetarfile,gotothehomedirectoryandtype
gunzip -d mfix.tar.gz
tar xvf mfix.tar
Extractingthetarballwillcreatethedirectorymfix,whichcontainsthefollowing
subdirectories:
Subdirectory Contents
model MFIXsourcefiles
post_mfix Post_mfixsourcefiles
MFIXisprimarilydesignedtorunonLinuxoperatingsystem.Thesetup
describedinthissectionisthepreferredwayofinstallingandrunning
MFIX.YoushouldbefamiliarwithbasicLinuxoperatingsystem
commandsandproceduresbeforeattemptingtouseMFIX.


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tutorials Severalexampleproblemsand
correspondingpdffilesdescribingsomeof
thetutorialsexists,whichareusefulfora
newuser
tests Testsimulationsusedtoverifythecode
duringdevelopment
visualization_tools ToolstovisualizeMFIXresults(not
supportedanymore)
tools Developmenttools
doc MFIXmanualsinpdfformat
4.2. Aliascreation
Forconvenience,createaliasesbyaddingthefollowinglinestothe.loginorthe.cshrc
file(assumingMFIXwasinstalledinthehomedirectory,andyouareusingtheCshell):
alias mkmfix sh ~/mfix/model/make_mfix
alias post ~/mfix/post_mfix/post_mfix
Afteraddingthealiasesinthe.loginor.cshrcfile,theusershouldlogoutandloginor
type:source.loginsothatthealiasesarefunctional.Thisstepneedstobedoneonly
once.Thenthemfixmakefilecanbeinvokedfromanydirectorybytypingmkmfix,and
thepost-processorcanbeactivatedbytypingpost.Thecreationandutilizationof
aliasesisnotrequiredtouseMFIX.Aliasesprovideconvenientshortcutstocommon
commands.
Notethatmakefileshouldbeinvokedasshmake_mfix.Erroneously
invokingitasmake_mfixwillcausetheuser-definedfilesnottobeused
forthebuild.Thealiasforpost_mfixwillbeoperationalwhenpost_mfixis
compiled(seesection2.3.2).


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4.3. Creationofexecutablefiles
InstallingMFIXonlyrequirestoconvertthesourcecodeintoanexecutablefile.Thisis
calledthecompilationofthecode.YouneedaFortrancompilertocompileMFIX.Before
continuing,makesureyouhaveaworkingFortrancompileronyourcomputer.Please
contactyoursystemadministratorifyouarenotsurehowtoproperlyinstallandtestthe
compiler.
ThedistributionofMFIXprovidestwosetsofsourcecodes:
Name Purpose Locationof
sourcecode
Nameof
executable
MFIX Multiphaseflowsolver ~/mfix/model mfix.exe
POSTMFIX Simplepostprocessingofthedata.
Thisisatext-basedprogram.Data
isextractedbasedon(I,J,K)location
inthecomputationaldomain.
~/mfix/post_mfix post_mfix
Theopen-sourcevisualizationtoolsParaViewandVisItcanbeusedtovisualizeand
post-processMFIXresults.Theycanbedownloadedfrom:
ParaView: http://www.paraview.org/
VisIt: https://wci.llnl.gov/codes/visit/home.html
PleasefollowtheinstructionsontheabovewebsitestoinstallParaVieworVisIt.


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4.3.1. MFIXMakefiles
BothMFIXandPOSTMFIXarecompiledthroughamakefile,calledmake_mfixforMFIX
andmake_postforPOSTMFIX.Itisnotexpectedthatthesefilesneedtobemodified,
butexpertusersmayeditthemakefilestoaddcompilationsoptionsorflagspecificto
theirarchitecture.Thenextsectionfocusesonmake_mfix,duetotheavailabilityof
severalflags.Invokingmake_postisbestdescribedbyfollowingtheexampleinsection
2.3.3.
Basicusage
Invokemake_mfixwithoutargumentstogothroughthelistofoptions.Thisisthe
standardinputmethodwheretheusermanuallyanswersquestionstocompileMFIX.To
invokethemakefile,type
sh ~/mfix/model/make_mfix
or
mkmfix
ifyoucreatedthealias(section2.2).Thefollowingexamplesassumethealiasis
created.
Compilingwithdefaultoptions
Usethe-defaultflagtocompilewiththedefaultoptions:
-Serial,optimizedcode
-Re-compilationofsourcefilesisnotforced
-GNUFortrancompiler

mkmfix -default
Repeatingacompilation
Usethe-repeatflagtorecompilewiththesameoptionsasthelastsuccessful
compilation.
mkmfix repeat

Showingallcompileroptions
Somecompilersavailableonveryspecificsystemsarehiddenbydefault.Usethe-long

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flagtodisplayallcompileroptions.
mkmfix -long
Cleaning-upapreviouscompilation
Usethe-cleanflagbeforedoingafreshcompilation.Thisoptionwillremoveall.o,.a
and.modfilesfromtheobjectdirectory(lastcompilation).Themakefilemustbeinvoked
againifanewcompilationisneeded.
mkmfix -clean
mkmfix
Showingahelpmessage
Usethe-helpflagtodisplayahelpmessagethatsummarizesavailableoptions.
mkmfix -help
Shortcuts
Eachflagdescribedabovehasanequivalentshortversionforconvenience:
Description Flag Shortcut
Clean-upapreviouscompilation -clean -c
Defaultoptions(serial,optimized,GNU) -default -d
Displayhelp -help -h
Showallcompileroptions -long -l
Repeatcompilationwithsameoptionsasprevious -repeat -r
Forexample,tocompilewithdefaultoptions,thefollowingtwocommandsare
equivalent:
mkmfix -default
mkmfix -d


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4.3.2. CompilingMFIXforthefirsttime:Astep-by-stepexample
BeforecompilingMFIX,youmustbesuretohaveaworkingFortrancompilerinstalled
onyourcomputer(i.e.,cancompileasimpleFortrancodesuchasprinthelloandlinkto
createanexecutable).Inthefollowingexample,itisassumedthatthegfortrancompiler
isinstalledona64-bitcomputer.MFIXwillbecompiledandrunforasimplefluidbed
tutorialcase.Atthispoint,itisnotimportanttounderstandthesimulationsetup.The
executablefilemfix.exewillbecreatedforserialexecution.
1)Gotothetutorialdirectory:
cd ~/mfix/tutorial/fluidbed1
2)Thisfoldercontainstheinputfilemfix.datthatcontainsthesimulationsetup.Thisfile
isnotrequiredtocompileMFIX,butwillbeusedattheendofthisexampletorunthe
simulation.MFIXcanbecompiledfromanydirectory,exceptthe/mfix/modeldirectory.
ThedirectorywhereMFIXwillberuniscalledtherundirectory.Heretherundirectoryis
fluidbed1,andcurrentlyonlycontainsthemfix.datfile.Displaythecontentofthe
directory:
ls
3)CompileMFIX
3a)Invokethemakefile.
mkmfix
3b)Youwillbepromptedtoanswer3questions.PressEntertokeepthedefault
answerstoall3questions.ThiswillcompileMFIXinoptimizedserialmode.
==============================================================
Mode of execution:
==============================================================
[1] Serial
[2] Parallel, Shared Memory (SMP)
[3] Parallel, Distributed Memory (DMP)
[4] Parallel, Hybrid (SMP+DMP)


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Select the mode of execution [1] : Press Enter

==============================================================
Level of Optimization:
==============================================================
[0] None (Debug mode)
[x] Level 1 (not available)
[3] Level 3 (most aggressive)

Select the level of optimization [3] : Press Enter

==============================================================
Option to re-compile source files in run directory:
==============================================================
[1] Do not force re-compilation
[2] Force re-compilation

Select Option to re-compile source files in run directory [1] : Press Enter

3c)Next,alistofcompilersforwhichthemakefileisconfiguredisdisplayed.Itdoesnot
meantheyareactuallyallinstalledonyourmachine.Chooseacompilerthatyouknow
isproperlyinstalledonyourmachine.Wewillselectgfortranasanexample:
64 bit Linux system detected, please select compiler.

==============================================================
MFIX Compilation directives available for following compilers:
==============================================================
[1] GNU (gfortran) version 4.3 and above
[2] Portland Group (pgf90) version 11.7 and above
[3] Intel (ifort) version 11.1 and above


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Select the compiler to compile MFIX? [1] Press Enter
3d)Thecompilationshouldstartandmaytakeseveralminutestocomplete.Oncethe
compilationissuccessful,theexecutablefilemfix.exeiscreatedandreadytouse.
*******************************************
Compilation successful: mfix.2013-2 created
To run MFIX type: mfix.exe
*******************************************
4)RunMFIX:
./mfix.exe
Asthesolutionproceeds,alotofinformationisdisplayedonthescreen.Pleasesee
section4foradescriptionoftheoutput.Therunshouldcompleteinafewminutes.
4.3.3. CompilingPOSTMFIX
YoucanusePOSTMFIXtoextractdataataparticularlocationintheflowfield.To
compilePOSTMFIX,followthefollowingprocedure.Again,itisassumedthatgfortranis
installed.
1)Gotothepost_mfixfolder:

cd ~/mfix/post_mfix
2)Invokethemakefile:
sh make_post
3)Alistofcompilerswillbedisplayed,basedonyouroperatingsystem.Again,thislist
meansthemakefileisconfiguredtousethosecompilers,butdoesnotimplytheyare
installedonyourcomputer.Inourcase,wewillselectthegfortrancompiler.Answering
no(n)tothefirstthreequestionswillselectgfortran.

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Linux system with 64 bit processor detected, please select compiler
- Intel Fortran Compiler (IFORT - FCE for 64 bit)
- Portland Group Linux Fortran Compiler (pgf90)
- PathScale compiler (pathf90)
- gfortran
Do you want to compile with Intel Compiler? (y/n) [yes] n Type n and press Enter
Do you want to compile with Portland Group Compiler? (y/n) [yes] n Type n and press
Enter
Do you want to compile with PathScale Compiler? (y/n) [yes] n Type n and press Enter

gfortran selected

4)Beforecontinuing,deleteobjectfiles:

Object files (*.o, *.mod, *.a) in mfix/model will be deleted. Continue? (y/n) [no] y Type y
and press Enter
5)Thecompilationwillstart,anduponsuccessfulcompilation,thefollowingmessage
willbedisplayed:
********************************************
* Compilation successful: post_mfix created*
********************************************
Oncepost_mfixissuccessfullycompiled,thealiascreatedinSection2.2isoperational.


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4.4. VisualizingDatawithParaView
ItisassumedyouhavedownloadedandinstalledasuitablebinaryversionofParaView.
TovisualizeMFIXresults,LaunchParaView,andgotoFile>Open,(orclickonthe
icon)andselectthe.RESfileintherundirectory.Forexample,tovisualizetheresults
fromthefluidbed1tutorial,opentheBUB01.RESfile.Next,clickonthegreenApply
button ontheleftpanetoloadallvariables.Thisstepmaybeoptionalonyour
versionofParaView.Youwillseeacontourplotofthevoidfraction(EP_g).Toshowan
animationofvoidfraction,presstheplaybuttonintheanimationtoolbar .
Youwillseebubblesformingalongtheleftboundaryandmovingupward.Thistutorialis
usinga2Dcylindricalcoordinatesystem,andtheleftboundaryistheaxisofsymmetry
ofthesystem.Onlyonesidewassimulatedduetosymmetry.Tovisualizetheentire
system,gotoFilter>Alphabetical>Reflect.IntheObjectinspector,selectPlaneX,and
Center0,andclickApply.Youshouldseethecompletesymmetricsystemnow,with
bubblesforminginthecenter.


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4.5. StartingaNewRun
IfyouhavesuccessfullycompletedyourfirstcompilationofMFIXasdescribedin
Section2.3.1,youarereadytoexploreotheroptionstocompileandrunMFIX,withyour
ownsimulationsetup.
Createaseparatesubdirectoryforeachrun,referredtoastherundirectory.
CreateanMFIXexecutablefilebytypingmkmfix.TheMFIXexecutablefilemfix.exewill
becreatedandcopiedintotherun-directory.
First,selectthetypeofexecutable(currently,onlyserialandDMPoptionsare
available).Regardlessoftheoptionchosenhere,theexecutableisalwaysnamed
mfix.exe
==============================================================
Mode of execution:
==============================================================
[1] Serial
[2] Parallel, Shared Memory (SMP)
[3] Parallel, Distributed Memory (DMP)
[4] Parallel, Hybrid (SMP+DMP)

Select the mode of execution [1] :
Type1forserialcodeor3forDMPcodeandpressEnter.
Note:Tokeepthedefaultanswer(1=serial),justpressEnter.

IfyouwanttomodifyMFIXsubroutines,dothefollowing.Copythe
subroutinefromthemfix/modeldirectoryintotherundirectory.Modifythe
filecopiedtotherundirectory.Donotmodifythefilesinthemfix/model
directory.


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Next,selectthelevelofoptimization:
==============================================================
Level of Optimization:
==============================================================
[0] None (Debug mode)
[3] Level 3 (most aggressive)

Select the level of optimization [3] :
Type0andpressEnterforexecutableindebugmode.Thisoptionisusefulifyou
modifiedsomesourcefilesandwanttotestthecodeforpossiblebugsbefore
productionrun.Executiontimewillbemuchslowerindebugmodethaninoptimized
mode.
PressEntertokeepthedefaultanswer(3).Thiswillgenerateanoptimizedexecutable,
whichwillrunfasterforproductionrun.

==============================================================
Option to re-compile source files in run directory:
==============================================================
[1] Do not force re-compilation
[2] Force re-compilation

Select Option to re-compile source files in run directory [1] :

IfyouintendtocompiletheDMPversionofMFIX,pleaseverifythatyour
MPIinstallationworksproperly(seeMPI_verification_for_MFIX.pdf
documentin/mfix/tools/mpi).Contactyoursystemadministratorifyouare
notsurehowtoproceed.


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Type2andpressEntertomakesuresourcefilesintherundirectoryarecompiled.This
optionisneededonlyintherareinstanceswhentherundirectorycontainsamodulefile
(e.g.,run_mod.f)andanotherfile(e.g.,usr0.f),inwhichthecorrespondinguse
statementhasbeeninserted(e.g.,userun).Themakefilewillnotbeawareofthis
dependency(usr0dependsuponrun).So,inthisexample,changesmadeinrun_mod.f
willnotcausethe(necessary)recompilationofusr0.f,unlessthisoptionisselected.
PressEntertokeepthedefaultanswer(1).
IfyoukeepalltheabovedefaultoptionsbypressingEnterforeachquestion,an
optimizedserialversionexecutablewillbeproducedforthatparticularplatform.
Finally,alistofcompilersisproposedforyoursystem:
==============================================================
==============================================================
[1] GNU (gfortran) version 4.3 and above
[2] Portland Group (pgf90) version 11.7 and above
[3] Intel (ifort) version 11.1 and above

Select the compiler to compile MFIX? [1]
Typethenumbercorrespondingtothecompileryouwanttouse,andpressEnter.Ifyou
wanttousethedefaultoption(1=GNUgfortran),justpressEnter.
Afterselectingthecompiler,thecompilationprocesswillstart.Attheendofthe
compilationprocess,youshouldhavetheexecutablemfix.exeinthisdirectory.
IfyouhavecompiledMFIXonce,youcanrunmake_mfixwiththesame
optionsbyinvokingthemakefilewiththeflagrepeatorr.Forexample
mkmfix r
willrepeatthecompilationprocesswiththelastknownconfiguration.This
isusefulifyoucompileMFIXmanytimesduringyourowndevelopment
phase,anddonotwishtokeepenteringthesameinputoverandover.


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WriteanMFIXdatafileandnameitmfix.dat.Thekeywordsarelistedinsection5.
Examplesareavailableinthemfix/tutorialsdirectory.
SerialExecution
WhenMFIXruns,itdisplayssomeoutputonthescreen.Thereareseveraloptionsto
runMFIXwithdifferentwaystomanagethescreenoutput:
Command Purpose
./mfix.exe
StandardwaytorunMFIX.Theoutputis
displayeddirectlyonthescreen.
./mfix.exe &
Sameasabove,withMFIXrunninginthe
background.
./mfix.exe > screen.log &
Runinbatchmodewiththescreenoutput
redirectedtothefilescreen.log.Tofollow
thescreenoutputatruntime,typetail f
screen.log.PressCtrl+Ctostopfollowing
thescreenoutput.(Notethatthefile
screen.logcanbecomeverylarge.).
./mfix.exe |& tee screen.log
Displaystheoutputonthescreenand
savesitintothescreen.logfile.Thisoption
isavailableonlyforcshortcshrcshell
users.
Note:youmaybeabletousemfix.exeinsteadof./mfix.exe(i.e.withoutthedotand
slash)onyourcomputerifyouhaveyour$PATHenvironmentvariabledefinedproperly
forcurrentworkingdirectory.
Youshouldrunseveraltutorialsandcarefullystudythecorresponding
mfix.datbeforeattemptingtocreateyourowninputfile.Itisstrongly
recommendedtostartwithanexistingmfix.datfromatutorialthatclosely
matchesyoursetup,andmodifythisfile.


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ParallelExecution
RuntheDMPversionusingmpirun -np <Number of Processors> mfix.exe.Thiscommand
maybedifferentonothermachines(e.g.,mpprun -n <Number of Processors> mfix.exe).
RecentversionsofMPIlibrary(i.e.,MPICH2onLinuxclusters)requirempidaemons
runningonthecomputenodespriortothelaunchofanympiexecutable.Pleasemake
suretheappropriateMPIinitializationproceduresarefollowedandthesimpleMPI
examplesrunsuccessfullytoverifyMPIsetuppriortothelaunchofMFIXexecutablein
DMPmode.
NotethatMFIXresultscanberetrieved,evenwhiletherunisinprogress.
Toretrieveandmanipulatedataandtocreatespecialrestartfiles,runthe
post_processorpost_mfixbytypingpost.post_mfixwillprompttheuserfortherun
name.Entertherunname(e.g.,BUB01).
4.6. ModifyingthePost-ProcessingCodes
Tomakepost_mfix,firstchangethedirectorytothemfix/post_mfixdirectory.Ifuser-
definedpost-processingisrequired,modifytheusr_post.ffileinthedirectory.Thentype
shmake_post.Notethatthemfix/modelisrequiredforcreatingapost_mfixexecutable.
5. SettingUpandRunningMFIXonWindowsWorkstation
5.1. InstallingMFIXonWindowsOS
Thisisnotverywellsupported;pleaseseeourdownloadpage
(https://mfix.netl.doe.gov/members/download.php)forspecialremarks
(https://mfix.netl.doe.gov/members/wininst.html)andalsoearlierpostingsonmfix-help
mailinglist.
5.2. InstallingtheMFIXCodeusingCygwinonWindowsOS
1. InstallCygwinfrom http://www.cygwin.com/.TogetmorefamiliarwithLinux/Unix-
youcandoagooglesearchonunixprimer
(http://www.google.com/search?q=unix++primer)oryoucanseethetophit
(http://bignosebird.com/unix.shtml)
2. CheckthatDevelandEditorsareinstalled(Totherightofthewordswillbe"default";
Leftbuttonclickontheword"default"untilitsays"install")
3. Makesurethatmakeandexareinstalled

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$whichex
/usr/bin/ex
$whichmake
/usr/bin/make
4. Nowinstallgfortran(thisisnowpartofgcc)
Checkthatgfortranisavailable(bytypinggfortranonconsole,youshouldget
'gfortran:noinputfiles')
5. DownloadMFIXfromourwebsite,andgotothedirectorywheretheMFIXtarball
wassaved.
6. issuethiscommand"tar-xzvfmfix.tar.gz"
7. gototutorials/fluidbed1bytyping"cdmfix/tutorials/fluidbed1"
8. Issuethecommand"sh../../model/make_mfix"
Thisshouldstartthecompilationprocessanddependingonthecomputerthis
mighttakealongtime.
Attheendyoushouldhavetheexecutablemfix.exeinthisdirectory.Tolist
thefilesyoucanusethe'ls'command
9. Nowissuethecommand"nohup./mfix.exe>out1&"-thiswilllaunchtheprogramin
thebackground.
10. Youcanseetheoutputfromtheoutfilebyissuingcommand"tail-fout1".Thiswould
stopassoonastheprogramfinishedexecuting.
11. YoucanvisualizetheoutputusingParaView(http://www.paraview.org).
12. Anyquestionscheckthearchivesofmfix-helpandifyouarestillhavingaproblem,
emailmfix-help@mfix.netl.doe.govbyprovidingthefollowingimportantdetailsin
yourmessageafterthedescriptionoftheproblemencountered:
1. MFIXversionyouaretryingtoinstallorrun
2. Somedetailsonyouroperatingsystemenvironment(forLinux:copyand
pastetheresponseofunameacommand,Linuxdistributionnameand
versionalso)
3. Yourcompilernameandversionnumber(e.g.ifortvwillgivetheversion
numberforIntelfortrancompiler)
4. Outputforyour$PATHenvironment(incshtypeecho$PATH)
5. YourMPIlibrarynameandversionnumber(ifcompilationsproblemwith
DMPmodeencounteredbutmakesureyoucancompileandrunasimple
helloworldtypeMPIprogramwithyourcurrentinstallation)Alsoplease
providehardwaredetailssuchasnumberofcorespersocketinyour
system(orsendtheoutputforcat /proc/cpuinfo andhowmanycores
youaretryingtoutilize.


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6. MFIXatRunTime
6.1. MFIXOutputandMessages
MFIXoutputisstoredinnine*.SPxbinaryfiles.Therestartinfoisperiodicallywrittento
the*.RESbinaryfile.Thetextfile*.OUTechostheinput,showsthenumericalcell
distribution,and,ifOUT_DTisdefined,printsthefieldvariablesatthespecified
intervals.
Thetextfile*.LOGcontainsruninformation.FortheDMPversion,aLOGfileiscreated
foreachoftheprocessorsandtheyarenumberedasName###.LOG.
Messagesabouttherunarewrittentothe.LOGfile.Theprogressoftherunwillbe
displayedattheterminalasshownbelowifthedatafilespecifiesFULL_LOG=.TRUE.
Thefirstlineshowsthetime,thetime-step,andtheCPUtimeremainingtocompletethe
run.TheCPUtimeremainingisnotaccurate,especiallyinthebeginningoftherun.For
eachtime-step,thenormalizedresidualsforvariousequationsarewrittenoutevery
iteration.
MFIXusesavariabletimestep,whichisautomaticallyadjustedwithinuser-defined
limitstoreducetheruntime.AtlargevaluesofDt,theiterationsmaynotconverge.
Whenthishappens,thetimestepsizeissuccessivelyreduceduntilconvergenceis
obtained.Messagesaboutdivergenceandrecoveryaredisplayedontheterminalandin
the.LOGfile,ifFULL_LOG=.TRUE.
Thesubsequentlinesdisplaytheiterationnumber,thenormalizedresidualsforvarious
equations(e.g.,gascontinuity,solidscontinuity,xandygasmomentum,andxandy
solidsmomentum),andtheequationwiththemaximumresidual.TheresidualsP0and
P1arenormalizedonlywhenNit>1.Theresidualsdisplayedcanbeselectedwiththe
keywordRESID_STRING.

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MFIXreportserrorswhilereadingthedatafile,whileprocessinginputdata,andduring
theruntime.Errorsinreadingthedatafileandinopeningfilesarereportedtothe
terminal.Allothererrorsarereportedinthe.LOGfile.
Whilereportingerrorsinreadingthedatafile,MFIXdisplaystheoffendinglineofinput,
sothattheerrorcanbeeasilydetected.Thepossiblecausesoferrorare(1)incorrect
formatforthename-listinput,(2)unknown(misspelt)variablename,or(3)the
dimensionofthename-listitemistoosmall.Forexample,ifthedimensionofDXisset
as5000(DIM_Iinparam_mod.f),andiftheinputdatafilecontainsanentryDX(5001),
MFIXwillreportaninputprocessingerror.
Whileprocessingtheinputdata,MFIXwillreporterrorsifthedataspecifiedis
insufficientorphysicallyunrealistic.MFIXwillsupplydefaultvaluesonlywhenitis
certainthatgivingadefaultvalueisreasonable.
Anoccasionalinput-processingerroristheinabilitytodeterminetheflowplanefora
boundarycondition.Theboundaryplanesdefinedintheinputdatafilemusthaveawall-
cellononesideandafluid-cellontheotherside.Iftheinitialconditionisnotspecified
forthefluid-cell,MFIXwillnotrecognizethecellasafluid-celland,hence,MFIXwillbe
unabletodeterminetheflowplane.
EveryNLOGnumberoftimesteps,MFIXmonitorswhetherthemassfractionsaddupto
1.0;theoverallreactionratesadduptozero;theviscosities,conductivities,andspecific
heatsaregreaterthanzero;andthetemperaturesarewithinthespecifiedlimits.A
messagewillbeprintedoutifanyerrorsareencountered.Therunmaybeaborted
dependingupontheseverityoftheerror.EveryNLOGtimestep,MFIXwillprintoutthe
numberofiterationsduringtheprevioustimestepandthetotalsolidsinventoryinthe
reactor.
Forthespecifiedmass-outflowcondition,aftertheelapseoftimeBC_DT_0,MFIXprints
outtime-averagedmassflowrates.Forcyclicboundaryconditions,MFIXwillprintout
thevolumeaveragedmassfluxeseveryNLOGtimestep.
Amessageiswrittentothe.LOGfilewheneverthe.RESand.SPxfilesarewritten.This
messagealsoshowsanapproximatevalueofthecumulativediskspaceusagein
megabytes.


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6.2. RestartingaRun
ArunisrestartedbyrerunningMFIXaftertypingRUN_TYPE='restart_1'inmfix.dat.
Theold.OUTfilewillbeoverwritten.The.LOGmessageswillbeappendedtotheold
.LOGfile.
6.3. WhentheRunDoesNotConverge
Initialnon-convergence:Ensurethattheinitialconditionsarephysicallyrealistic.Ifinthe
initialtimestep,therundisplaysNaN(Not-a-Number)foranyresidual,reducetheinitial
timestep,sinceautomatictimestepreductionwillbecomeineffective.Iftimestep
reductionsdonothelp,rechecktheproblemsetup.
Holdingthetimestepconstant(DT_FAC=1)andignoringthestallingofiterations
(DETECT_STALL=.FALSE.)mayhelpinovercominginitialnonconvergence.Oftena
betterinitialconditionwillaidconvergence.Forexample,usingahydrostaticratherthan
auniformpressuredistributionastheinitialconditionwillaidconvergenceinfluidized-
bedsimulations.
Iftherearecomputationalregionswherethesolidstendtocompact(i.e.,solidsvolume
fractionlessthanEP_star),theconvergencecanbeimprovedbyreducingUR_FAC(2)
belowthedefaultvalueof0.5.
Convergenceisoftendifficultwithhigherorderdiscretizationmethods.Firstorder
upwindingmaybeusedtoovercomeinitialtransientsandthenthehigherordermethod
maybeturnedon.Also,higher-ordermethodssuchasvanLeerandminmodgivefaster
convergencethanmethodssuchassuperbeeandULTRA-QUICK.


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7. KeywordsinInputDataFile(mfix.dat)
[]indicatesthedefaultvalue.
Thesymbolsusedinthetableareasfollows:
Dimension Description Type Description
1 Cellnumberinx,y,orzdirection C Character
M Solids-phasenumber DP DoublePrecision
N Speciesnumber I Integer
Ic Initialconditionnumber L Logical
Bc Boundaryconditionnumber
Is Internalsurfacenumber
Usr User-definedoutputnumber


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7.1. RunControl
Keyword(dimension) Type Description
RUN_NAME C Nameusedtocreateoutputfiles.Thenameshould
belegalafterextensionsareaddedtoit;e.g.,for
runnameBUB01,theoutputfilesBUB01.LOG,
BUB01.OUT,BUB01.RES,etc.,willbecreated.
DESCRIPTION C Problemdescriptionin60characters.
UNITS C Unitsfordatainputandoutput.
[CGS] AllinputandoutputinCGSunits(g,cm,s,cal).
SI AllinputandoutputinSIunits(kg,m,s,J).
RUN_TYPE C Typeofrun.
NEW Newrun.
RESTART_1 Normalrestartrun.Initialconditionsfrom.RESfile.
RESTART_2 Startanewrunwithinitialconditionsfroma.RES
filecreatedfromanotherrun.
RESTART_3 ContinueoldrunasinRESTART_1,butanyinput
datanotgiveninmfix.datisreadfromthe.RESfile.
(Donotuse)
RESTART_4 StartanewrunasinRESTART_2,butanyinput
datanotgiveninmfix.datisreadfromthe.RESfile.
(Donotuse)
TIME DP Start-timeoftherun.
TSTOP DP Stop-timeoftherun.
DT DP Startingtimestep.IfDTisnotdefined,asteady-
statecalculationwillbeperformed.
DT_MAX
[1.0]
DP Maximumtimestep.
DT_MIN
[1E-6]
DP Minimumtimestep.

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DT_FAC
[0.9]
DP Factorforadjustingtimestep.Shouldbelessthan
1.
Useavalueof1toholdthetimestepconstant.
DETECT_STALL L
[.TRUE.] Reducetimestepiftheresidualssumdoesnot
decrease.
.FALSE. Donotreducetimestepforstallediterations.
MODEL_B L Momentumequations.
[.FALSE.] ModelA
.TRUE. ModelB
MOMENTUM_X_EQ(m) L (m=0indicatesgasphase)
[.TRUE.] SolveX-momentumequationsofphasem.
.FALSE. DonotsolveX-momentumequationsofphasem.
Bewareofinconsistencieswhenthemomentum
equationsareturnedoff;e.g.,2-Ddevelopingflow
withonlyY-momentumshouldnotspecifyno-slip-
walls.
MOMENTUM_Y_EQ(m) L (m=0indicatesgasphase)
[.TRUE.] SolveY-momentumequationsofphasem.
.FALSE. DonotsolveY-momentumequationsofphasem.
MOMENTUM_Z_EQ(m) L (m=0indicatesgasphase)
[.TRUE.] SolveZ-momentumequationsofphasem.
.FALSE. DonotsolveZ-momentumequationsofphasem.
ENERGY_EQ L
[.TRUE.] Solveenergyequations
.FALSE. Donotsolveenergyequations
SPECIES_EQ(m) L (m=0indicatesgasphase)

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[.TRUE.] Solvespeciesequationsofphasem.Tosolve
speciesequationwithnochemicalreactions,copy
thefilemfix/model/rrates.fintorundirectoryand
removethefirsttwoexecutablelinesasexplained
inthecomments.Nootherchangeisneededin
thatfile.
.FALSE. Donotsolvespeciesequationsofphasem.
GRANULAR_ENERGY
[.FALSE.]
L Usethegranularenergytransportequation(pde)
asopposedtothealgebraic(alg)equation
formulation.
SIMONIN
[.FALSE.]
L UseSimoninmodel(see
~mfix/doc/Simonin_Ahmadi_Models.pdffordetails).
AHMADI
[.FALSE.]
L UseAhmadimodel(see
~mfix/doc/Simonin_Ahmadi_Models.pdffordetails).
JENKINS
[.FALSE.]
L UseJenkinssmallfrictionalboundarycondition
(see~mfix/doc/Simonin_Ahmadi_Models.pdffor
details).
FRICTION
[.FALSE.]
L UsetheSchaeffermodelwhen.FALSE.,orusethe
Princetonmodelwhen.TRUE.
ThecombinationofthekeywordsGRANULAR_ENERGYandFRICTIONinvokes
differentsolidsstressmodelsasshownbelow:
GRANULAR_ENERGY=.FALSE.
EP_g<EP_star>Schaeffer
EP_g>=EP_star>viscous(algebraic)
GRANULAR_ENERGY=.TRUE.
FRICTION=.TRUE.
EP_s(IJK,M)>EPS_f_min>Princeton+viscous(pde)
EP_s(IJK,M)<EPS_f_min>viscous(pde)
FRICTION=.FALSE.
EP_g<EP_star>Schaeffer+viscous(pde)
EP_g>=EP_star>viscous(pde)

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SAVAGE I Foratermappearinginthefrictionalstressmodel
invokedwithFRICTION=.TRUE.
0 UseS:Sinthefrictionalstressmodel.
[1] UseanalternateformsuggestedbySavage.
2 Anappropriatecombinationoftheabovetwoforms.
SCHAEFFER L
[.TRUE.] IfsettofalsewithFRICTION=.FALSE.,thenthe
modelwillnothaveanyfrictionalviscosity.
BLENDING_STRESS
[.FALSE.]
L Thiswillturnontheblendingfunctiontoblendthe
Schaefferstresseswiththatofkinetictheoryaround
*.Thedefaultishyperbolictangentfunctionfor
blending(TANH_BLEND=.TRUE.)andonecould
alsoutilizeascaledandtruncatedsigmoidal
function(SIGM_BLEND=.TRUE.).
YU_STANDISH L
[.FALSE.] UseYuandStandishcorrelationtocompute
maximumpackingforpolydispersesystems.
FEDORS_LANDEL L
[.FALSE.] UseFedorsandLandelcorrelationtocompute
maximumpackingforabinary(only)mixtureof
powders.
CALL_USR L
.TRUE. Calluser-definedsubroutines.
[.FALSE.] Donotcalluser-definedsubroutines.
NRR
[0]
I Thenumberofuserdefinedchemicalreactions
storedinthe*.SPAfile.SeeSection4.10Chemical
Reactions.

Page34of113

k-EquationforGas-
PhaseTurbulence
Thenumericalparameters(likeunder-relaxation)
arethesameastheonesforSCALAR(index=9)
Mu_gmax,whichisthemaximumvalueofgas
turbulentviscositymustbesetinordertousetheK-
Epsilonmodel.Thereisnodefaultforthisvalueand
thecodewillnotrunifMu_gmaxisnotset.Avalue
Mu_gmax=1.E+03isrecommended(itisonlyused
incalc_mu_g.f)
Allwallsmustbedefined(NSW,FSWorPSW)in
ordertousestandardwallfunctions.Ifauserdoes
notspecifyawalltype,he/shewillnotobtainthe
typicalturbulentprofileinwall-boundedflows.
K_Epsilon
[.FALSE.]
L
Whenactivatedthek-turbulencemodel(for
single-phaseflow)issolvedusingstandardwall
functions.
KT_TYPE
[UNDEFINED_C]
C Solidsphasestressmodel.Modelsincludethe
kinetictheoriesofIddir&Arastoopour(AIChEJ,
2005):IA_NONEP;GarzoandDufty(PRE,1999):
GD_99;Garzo,HrenyaandDufty(PRE,2007):
GHD.Tospecifyakinetictheory
GRANULAR_ENERGYmustbe.TRUE.If
KT_TYPEisleftundefined(default)theviscous
modelisbasedonthetheoryofLunetal.(1984).
TheIAtheorywasmodifiedtoincludetheeffectsof
interstitialfluidontwotransportcoefficients
(conductivityandviscosity)aswellasaconsistency
checktoensurethatthestressesoftwoormore
identicalsolidsphaseswilladdtothatofasingle
solidsphase.Thesemodificationscanbeturnedoff
bychangingthedefaultvalueofswitch_IAto
.FALSE.inconstant_mod.f.NotethatfortheIA
theory,thedefinitionofgranulartemperature
includesparticlemass(unliketheLunetal.(1984)
theory).
GHDtheorymayonlybeusedwiththefollowing
dragtypes:Wen_YuandHYS.

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DRAG_TYPE
[SYAM_OBRIEN]
C Dragmodelsinclude:SYAM_OBRIEN,
GIDASPOW,GIDASPW_PCF,
GIDASPOW_BLEND,GIDASPOW_BLEND_PCF,
WEN_YU,WEN_YU_PCF,KOCH_HILL,
KOCH_HILL_PCF,BVK,HYS.(seedrag_gs.ffor
details)
InthemodelSYAM_OBRIENtwoadditional
parametersmaybespecified:drag_c1anddrag_d1
(seesection5.2)
Theextension_PCFfollowingthespecifieddrag
modelindicatesthatthepolydispersecorrection
factorproposedbyBeetstraetal.(2007)is
implementedwiththatmodel.
IntheHYSdragmodelthereisalubricationcutoff
distancethatcanbespecifiedbytheuser(see
section4.2).Detailsofthisdragmodelcanbefound
in~/mfix/doc/HYS_drag.pdf
RDF_TYPE
[LEBOWITZ]
C Radialdistributionfunctionatcontactfor
polydispersesystemsinclude:LEBOWITZ,
MODIFIED_LEBOWITZ,MANSOORIand
MODIFIED_MANSOORI.
(DonotspecifyanyRDFformonodispersesystems.
Carnahan-Starlingistheonlyoptionavailable.)
ADDED_MASS
[.FALSE.]
L Whenactivatedtheadded(orvirtual)massforce
effectivelyactstoincreasetheinertiaofthe
dispersedphase,whichtendstostabilize
simulationsofbubblygas-liquidflows.
SUBGRID_TYPE
[UNDEFINED_C]
C Subgridmodelsinclude:IGCIandMILIOLI
FILTER_SIZE_RATIO
[2.0]
DP Ratiooffiltersizetocomputationalcellsize.
SUBGRID_WALL
[.FALSE.]
L Includewalleffectterminsubgridmodel.


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7.2. PhysicalParameters
C(100) DP Userdefinedconstants.
C_NAME(100) C Nameofuser-definedconstants(20characterslong).
Thesecharacterstringsareusedonlytoidentify
user-definedconstants(c)inthe.OUTfile.
C_e DP Coefficientofrestitutionforparticle-particlecollisions.
(MFIX1.94keyword_e_).
e_w
[1.0]
DP Coefficientofrestitutionforparticle-wallcollisions.
PHIP
[0.6]
DP Specularitycoefficientassociatedwithparticle-wall
collisions.
PHIP_OUT_JJ
[FALSE]
L Outputthevariablespecularitycoefficientwhen
BC_JJ_Mis.TRUE..Thespecularitycoefficientwill
bestoredinReactionRatesarrayforpost-processing
bypost-mfix.UserneedstosetnRRto1forthis
purpose.Becarefulwiththissettingwhenreacting
flowissimulated.
PHIP0
[UNDEFINED]
DP Specifythevalueofspecularitycoefficientwhenthe
normalizedslipvelocitygoestozerowhenBC_JJ_M
is.TRUE..Thisvariableiscalculatedinternallyinthe
code.Donotmodifyunlessanaccuratenumberis
known.
C_f DP Coefficientoffrictionbetweentheparticlesoftwo
solidsphases.
Phi DP Angleofinternalfriction(indegrees).Setthisvalueto
zerototurnoffplasticregimestresscalculations.
Phi_w
[0.0]
DP Angleofinternalfriction(indegrees)atwalls.Setthis
valuetonon-zero(phi_w=11.31meanstan_phi_w=
Mu=0.2)whenusingJenkinsorBC_JJ_Mboundary
condition.
eps_f_min
[0.5]
DP Minimumsolidsfractionabovewhichfrictionsetsin.
(whenFRICTION=.TRUE.)

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EP_S_MAX(MMAX)
[1.0ep_star]
DP Maximumsolidsvolumefractionatpackingfor
polydispersesystems(morethanonesolidsphase
used).ThevalueofEP_starmaychangeduringthe
computationifsolidsphaseswithdifferentparticle
diametersarespecifiedandYu_Standishor
Fedors_Landelcorrelationsareused.
SEGREGATION_SLO
PE_COEFFICIENT
[0.0]
DP Usedincalculatingtheinitialslopeofsegregation:
seeGeraetal.(2004)-recommendedvalue0.3.
Increasingthiscoefficientresultsindecreasein
segregationofparticlesinbinarymixtures.
L_scale0
[0.0]
DP Valueofturbulentlengthinitialized.Thismaybe
overwritteninspecificregionswiththekeyword
IC_L_scale.
Mu_gmax DP Maximumvalueoftheturbulentviscosityofthefluid.
V_ex DP ExcludedvolumeinBoyle-Massoudistress.
[0.0] B-Mstressisturnedoff.
P_ref
[0.0]
DP Referencepressure.
P_scale
[1.0]
DP Scalefactorforpressure.
GRAVITY DP Gravitationalacceleration.
[980.7] Bydefault,thegravityforceactsinthe_vey-
direction.Modifyfileb_force2.inctochangethebody
forceterm.
drag_c1anddrag_d1
drag_c1[0.8]
drag_d1[2.65]
DP QuantitiesforcalibratingSyamlal-OBriendrag
correlationusingUmfdata.Thesearedetermined
usingtheUmfspreadsheet
(http://www.mfix.org/members/develop/umf.xls).
Whentheseareundefinedthedefaultvaluesfor
theseconstantsareused.
USE_DEF_LAM_HYS
[.TRUE.]
L Ifsetto.TRUE.MFIXwillusedefaultlubrication
cutoff(LAM_HYS)of1masspecifiedinthe
drag_gs.ffilefortheHYSpolydispersedragmodel.If
setto.FALSE.theusermustspecifyalubrication
cutoffdistanceusingtheLAM_HYSkeywordgivenin
thenexttableentry.

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LAM_HYS
[1m]
DP IfUSE_DEF_LAM_HYSissetto.FALSE.theuseris
abletospecifyavalueforthelubricationcutoff
distance(LAM_HYS).Inpracticethisnumbershould
beontheorderofthemeanfreepathofthegasfor
smoothparticles,ortheRMSroughnessofaparticle
iftheyarerough(ifparticleroughnessislargerthan
themeanfreepath).
M_AM I Dispersephasenumberwheretheaddedmass
applies.


Page39of113

7.3. NumericalParameters
MAX_NIT
[500]
I Maximumnumberofiterations.
NORM_g
[Usetheresidualfrom
thefirstiteration.]
DP Factortonormalizethegascontinuityequation
residual.
SettingNorm_g=0invokesanormalizationmethod
basedonthedominantterminthecontinuity
equation.Thissettingmayspeedupcalculations,
especiallynearasteadystateandforincompressible
fluids.Butthenumberofpressureiterationsmay
needtobeincreased,LEQ_IT(1),toensuremass
balance.
NORM_s
[Usetheresidualfrom
thefirstiteration.]
DP Factortonormalizethesolidscontinuityequation
residual.
SettingNorm_s=0invokesanormalizationmethod
basedonthedominantterminthecontinuity
equation.Thissettingmayspeedupcalculations,
especiallynearasteadystate.Butthenumberof
pressureiterationsmayneedtobeincreased,
LEQ_IT(2),toensuremassbalance.
TOL_RESID
[1E-3]
DP Maximumresidualatconvergence
(continuity+momentum).
TOL_RESID_Th
[1E-4]
DP Maximumresidualatconvergence(granularenergy).
TOL_RESID_T
[1E-4]
DP Maximumresidualatconvergence(energy).
TOL_RESID_X
[1E-4]
DP Maximumresidualatconvergence(speciesbalance).
TOL_RESID_Scalar
[1E-4]
DP Maximumresidualatconvergence(scalarbalances.)

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TOL_DIVERGE
[1E+4]
DP Minimumresidualfordeclaringdivergence.Whenthe
fluidisincompressible,thevelocityresidualstake
largevaluesintheseconditeration(e.g.,1E+8)and
thendropdowntoalowvalueinthethirditeration
(e.g.,0.1).Insuchcases,itisdesirabletoincrease
thissetting.
Max_Inlet_Vel_Fac
[1]
DP Thecodedeclaresdivergenceifthevelocity
anywhereinthedomainexceedsamaximumvalue.
Thismaximumvalueisautomaticallydeterminedfrom
theboundaryvalues.Theusermayscalethe
maximumvaluebyadjustingthisscalefactor.
ThenextkeywordsLEQ_IT,LEQ_METHOD,LEQ_SWEEP,LEQ_TOL,UR_FAC,and
DISCRETIZEaredimensionedfortheninetypesofequations:
Index EquationType
1 gaspressure
2 solidsvolumefraction
3 gasandsolidsu-momentum
4 gasandsolidsv-momentum
5 gasandsolidsw-momentum
6 Temperature
7 speciesmassfractions
8 granulartemperature
9 user-definedscalar
Forexample,LEQ_IT(3)=10willmakeMFIXuse10linearequationiterationswhile
solvingthegasandsolidsu-momentumequation(EquationType=3).


Page41of113


LEQ_IT(9)
[20for1and2]
[5for2-5]
[15for6-9]
I Numberofiterationsinthelinearequationsolver.
Theninevaluesarefortheninetypesofequations
notedabove.
ThesameconventionholdsforLEQ_METHOD,
UR_FAC,andDISCRETIZE.Iftheresidualofan
equationislessthantheconvergencecriterion,
MFIXmakesLEQ_ITequaltothelesserof5and
theuser-definedvalueandLEQ_METHODequalto
1.
LEQ_METHOD(9)
[2forallequations]
I Themethodusedinthelinearequationsolver:
1. SOR
2. BiCGSTAB
3. GMRES
5. CG
LEQ_SWEEP(9)
[RSRS]
C Thesweepdirectionusedinthelinearequation
solver.Thesweepdirectionforpreconditioningline
relaxation;e.g.,ifLEQ_SWEEP="ISIS",1sweep
withdoIKloopfollowedbysend_recv(repeated
twice),orifLEQ_SWEEP="RSRS",1red-black
sweepwithdoIKloopfollowedbysend_recv
(repeatedtwice),orifLEQ_SWEEP="ASAS",1
red-blacksweepwithdoIKloopfollowedbydoJK
followedbyIJfollowedbysend_recv(repeated
twice).OnlyusedbyBiCGSTABandCG.
LEQ_TOL(9)
[1.0D-4]
DP Thetolerance,ifused,inlinearequationsolvers.
OnlyusedbyBiCGSTABandCG.
LEQ_PC(9)
[LINE]
C Thepreconditionerusedforthesweepsinthelinear
solver
LINE-Linerelaxation
DIAG-DiagonalScaling
NONE-Nopreconditioner

Page42of113

UR_FAC(9)
[0.8for1,6,9]
[0.5for2,3,4,5,8]
[1.0for7]
DP Underrelaxationfactorsforseventypesof
equations.
ReducingUR_FAC(2)willhelpconvergencein
problemsinwhichthesolidstendtopack.
DEF_COR
[.FALSE.]
L Iftrue,usedeferredcorrectionmethodfor
implementinghigherorderdiscretization.Otherwise,
usedown-windfactormethod(default).
DISCRETIZE(9) I Discretizationschemeforseventypesofequations.
[0] First-orderupwinding.
1 First-orderupwinding(usingdown-windfactors).
2 Superbee(recommendedmethod).
3 SMART.
4 ULTRA-QUICK.
5 QUICKEST(doesnotwork).
6 MUSCL.
7 vanLeer.
8 Minmod.
FPFOI
[.FALSE.]
L Fourpointfourthorderinterpolationandisupstream
biased.Ifthisschemeischosenanddiscretize(*)<
2,discretize(*)isdefaultedto2.Ifyouchosethis
scheme,settheC_FACvaluebetween0and1.
C_FAC
[UNDEFINED]
DP Factorusedintheuniversallimiter(whenFPFOIis
set.TRUE.)andcanbeanyvalueintheset(0,1).
Thechoiceof1willgive(diffusion)firstorder
upwindingandasthisvaluebecomescloserto0the
schemebecomesmorecompressive.
CN_ON
[.FALSE.]
L ImplicitEulerbasedtemporaldiscretizationscheme
employed(firstorderaccurateintime).
.TRUE. Crank-Nicholsonbasedtemporaldiscretization
schemeemployed(secondorderaccurateintime
excludingtherestarttimestepwhichisfirstorder).

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Chi_Scheme
[.FALSE.]
L Chi-Scheme,proposedbyDarwishandMoukalled
(2003),isactivated.Thisschemeguaranteesthat
thesetofdifferencedspeciesmassbalance
equationshasthepropertythatthesumofmass
fractionsadduptoone.Whenafluxlimiterisused
with(higherorder)spatialdiscretizationschemesit
isnotguaranteedthatthemassfractionsaddupto
one.Thisproblemmayberectifiedbyactivatingthe
chi-scheme.
UR_F_gs
[1]
DP Theimplicitnesscalculationofthegas-solidsdrag
coefficientmaybeunderrelaxedbychanging
UR_F_gs,whichtakesvaluesbetween0to1:
UR_F_gs=1(updateF_gseveryiteration)
UR_F_gs=0(updateF_gseverytimestep)


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7.4. GeometryandDiscretization
For2Dsimulations,thethicknessofthethirddirectionspecifiedshouldbeexactifmass
orvolumetricflowrates,ratherthanvelocities,arespecifiedattheboundaries.
COORDINATES
[UNDEFINED_C]
C Coordinatesusedinthesimulation.
CARTESIAN Cartesiancoordinates.
CYLINDRICAL Cylindricalcoordinates.
NO_I L (Donotuse.)
[.FALSE.] X(r)directionisconsidered.
.TRUE. X(r)directionisnotconsidered.
IMAX I Numberofcellsinthex(r)direction.
DX(l) DP Cellsizesinthex(r)direction.Entervaluesfrom
DX(0)toDX(IMAX-1).(Useuniformmeshsizewith
higher-orderdiscretizationmethods.Alsoin
cylindricalcoordinatesDXshouldbekeptuniformfor
strictmomentumconservation.)
XMIN DP Theinnerradiusinthesimulationofanannular
cylindricalregion.
XLENGTH DP Reactorlengthinthex(r)direction.
NO_J L (Donotuse.)
[.FALSE] ydirectionisconsidered.
.TRUE. ydirectionisnotconsidered.
JMAX I Numberofcellsintheydirection.
DY(1) DP Cellsizesintheydirection.EntervaluesfromDY(0)
toDY(IMAX-1).(Useuniformmeshsizewithsecond-
orderdiscretizationmethods.)
YLENGTH DP Reactorlengthintheydirection.
NO_K L

Page45of113

[.FALSE.] z()directionisconsidered.
.TRUE. z()directionisnotconsidered.
KMAX I Numberofcellsinthez()direction.
DZ(1) DP
Cellsizesinthez()direction.Entervaluesfrom
DZ(0)toDZ(IMAX-1).(Useuniformmeshsizewith
second-orderdiscretizationmethods.)
ZLENGTH DP Reactorlengthinthez(direction.
CYCLIC_X L Flagformakingthex-directioncyclicwithoutpressure
drop.Nootherboundaryconditionsforthex-direction
shouldbespecified.
[.FALSE.] NocyclicconditionatX-boundary.
.TRUE. CyclicconditionatX-boundary.
CYCLIC_X_PD L Flagformakingthex-directioncyclicwithpressure
drop.IfthekeywordFlux_gisgivenavaluethis
becomesacyclicboundaryconditionwithspecified
massflux.Nootherboundaryconditionsforthex-
directionshouldbespecified.
[.FALSE.] NocyclicconditionatX-boundary.
.TRUE. CyclicconditionwithpressuredropatX-boundary.
DELP_X DP FluidpressuredropacrossXLENGTHwhenacyclic
boundaryconditionwithpressuredropisimposedin
thex-direction.
CYCLIC_Y L Flagformakingthey-directioncyclicwithoutpressure
drop.Nootherboundaryconditionsforthey-direction
shouldbespecified.
[.FALSE.] NocyclicconditionatY-boundary.
.TRUE. CyclicconditionatX-boundary.
CYCLIC_Y_PD L Flagformakingthey-directioncyclicwithpressure
massflux.Nootherboundaryconditionsforthey-

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[.FALSE.] NocyclicconditionatY-boundary.
.TRUE. CyclicconditionwithpressuredropatY-boundary.
DELP_Y DP FluidpressuredropacrossYLENGTHwhenacyclic
they-direction.
CYCLIC_Z L Flagformakingthez-directioncyclicwithoutpressure
drop.Nootherboundaryconditionsforthez-direction
shouldbespecified.
[.FALSE.] NocyclicconditionatZ-boundary.
.TRUE. CyclicconditionatZ-boundary.
CYCLIC_Z_PD L Flagformakingthez-directioncyclicwithpressure
massflux.Nootherboundaryconditionsforthez-
[.FALSE.] NocyclicconditionatZ-boundary.
.TRUE. CyclicconditionwithpressuredropatZ-boundary.
DELP_Z DP FluidpressuredropacrossZLENGTHwhenacyclic
thez-direction.
SHEAR L If.TRUE.imposesameanshearontheflowfieldasa
linearfunctionof_x_coordinate.Thisfeatureshould
onlybeusedwhenCYCLIC_X=.TRUE.Also,the
keywordV-shneedstobeset.
V_sh DP Specifiesthemean_y_velocitycomponentatthe
easternboundaryofthedomain(V_sh),andthe
mean_y_velocity(-V_sh)atthewesternboundaryof
thedomain.
Flux_g
[UNDEFINED]
DP Ifavalueisspecified(inunitsofg/cm
2
.s),the
domain-averagedgasfluxisheldconstantatthat
valueinsimulationsoveraperiodicdomain.Apairof
boundariesspecifiedasperiodicwithfixedpressure
dropisthentreatedasperiodicwithfixedmass
flux.Evenforthiscaseapressuredropmustalso
bespecified,whichisusedastheinitialguessinthe
simulations.

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7.5. GasPhase
RO_g0 DP Specifiedconstantgasdensity.Thisvaluemaybe
settozerotomakethedragzeroandtosimulate
granularflowinavacuum.Forthiscase,usersmay
turnoffsolvingforgasmomentumequationsto
accelerateconvergence.
MU_g0 DP Specifiedconstantgasviscosity.
K_g0 DP Specifiedconstantgasconductivity.
C_pg0 DP Specifiedconstantgasspecificheat.
DIF_g0 DP Specifiedconstantgasdiffusivity.
MW_AVG DP Averagemolecularweightofgas.
MW_g(n) DP Molecularweightofgasspeciesn.
7.6. SolidsPhase
MMAX
[1]
I Numberofsolidsphases.
D_p0(m) DP Initialparticlediameters,sameastheoldD_P(m).
RO_s(m) DP Particledensities.
MU_s0 DP Specifiedconstantgranularviscosity.Ifthisvalueis
specified,thenthekinetictheorycalculationis
turnedoffandP_s=0andLambda_s=-2/3
MU_s0.
K_s0 DP Specifiedconstantsolidsconductivity.
C_ps0 DP Specifiedconstantsolidsspecificheat.
DIF_s0 DP Specifiedconstantsolidsdiffusivity.
MW_s(m,n) DP Molecularweightofsolidsphase-m,speciesn.

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EP_star DP Packedbedvoidfraction.
CLOSE_PACKED(m)
[.TRUE.]
L Indicateswhetherthesolidsphaseformsapacked
bedwithavoidfractionEP_star.
7.7. InitialConditions
Eachinitialcondition(IC)isspecifiedoverarectangularregion(orpie-shapedfor
cylindricalcoordinates)thatcorrespondstothescalarnumericalgrid.Theseare3D
regions:X_wX_e,Y_sY_n,andZ_tZ_b.Theregionisdefinedbytheconstant
coordinatesofeachofthesixfaces,whichmaybespecifiedasthephysicalcoordinates
orthecellindices.The
physicalcoordinatesareeasiertospecifythanthecellindices.Ifcellsizesarenotsmall
enoughtoresolvearegionspecifiedusingphysicalcoordinates,MFIXwillindicatethis
problemwithanerrormessage.
Incylindricalcoordinates,whenthethetadirectioncrossesthe0value,splitthatregion
intotworegions:e.g.,Splitaregionspanning1.9pito0.1pias1.9pito2piand0to0.1
pi.
Twoinitialconditionregionsmayoverlap.Whenanoverlapoccurs,MFIXusesthe
conditionsspecifiedforthehigherICnumber.

IC_X_w(ic) DP xcoordinateofthewestface.
IC_X_e(ic) DP xcoordinateoftheeastface.
IC_Y_s(ic) DP ycoordinateofthesouthface.
IC_Y_n(ic) DP ycoordinateofthenorthface.
IC_Z_b(ic) DP zcoordinateofthebottomface.
IC_Z_t(ic) DP zcoordinateofthetopface.
IC_I_w(ic) I iindexofthewest-mostwall.
IC_I_e(ic) I iindexoftheeast-mostwall.
IC_J_s(ic) I jindexofthesouth-mostwall.
IC_J_n(ic) I jindexofthenorth-mostwall.

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IC_K_b(ic) I kindexofthebottom-mostwall.
IC_K_t(ic) I kindexofthetop-mostwall.
IC_TYPE(ic) C Typeofinitialcondition.Mainlyusedinrestartruns
tooverwritevaluesreadfromthe.RESfileby
specifyingitas_PATCH_.Theuserneedstobe
carefulwhenusingthe_PATCH_option,sincethe
valuesfromthe.RESfileareoverwrittenandno
errorcheckingisdoneforthepatchedvalues.
IC_EP_g(ic) DP InitialvoidfractionintheICregion.
IC_P_g(ic) DP InitialgaspressureintheICregion.Ifthisquantity
isnotspecified,MFIXwillsetupahydrostatic
pressureprofile,whichvariesonlyinthey-direction.
IC_P_star(ic) DP InitialsolidspressureintheICregion.Usually,this
valueisspecifiedaszero.
IC_L_scale(ic) DP TurbulencelengthscaleintheICregion.
IC_ROP_s(ic,m) DP Initialbulkdensity(rop_s=ro_sxep_s)ofsolids
phase-mintheICregion.Usersneedtospecifythis
IConlyforpolydisperseflow(MMAX>1).Users
mustmakesurethatsummationof(
IC_ROP_s(ic,m)/RO_s(m))overallsolidsphases
isequalto(1.0IC_EP_g(ic)).
IC_T_g(ic) DP InitialgasphasetemperatureintheICregion.
IC_T_s(ic,m) DP Initialsolidsphase-mtemperatureintheICregion.
IC_Theta_m(ic,m) DP Initialsolidsphase-mgranulartemperatureintheIC
region.
IC_GAMA_Rg(ic)
[0]
DP GasphaseradiationcoefficientintheICregion.
Modifyfileradtn2.inctochangethesourceterm.
IC_T_Rg(ic) DP GasphaseradiationtemperatureintheICregion.
IC_GAMA_Rs(ic,m)
[0]
DP Solidsphase-mradiationcoefficientintheIC
region.Modifyfileradtn2.inctochangethesource
term.
IC_T_Rs(ic,m) DP Solidsphase-mradiationtemperatureintheIC
region.

Page50of113

IC_U_g(ic) DP Initialx-componentofgasvelocityintheICregion.
IC_U_s(ic,m) DP Initialx-componentofsolids-phasevelocityintheIC
region.
IC_V_g(ic) DP Initialy-componentofgasvelocityintheICregion.
IC_V_s(ic,m) DP Initialy-componentofsolids-phasevelocityintheIC
region.
IC_W_g(ic) DP Initialz-componentofgasvelocityintheICregion.
IC_W_s(ic,m) DP Initialz-componentofsolids-phasevelocityintheIC
region
IC_X_g(ic,n)
[0]
DP Initialmassfractionofgasspeciesn.
IC_X_s(ic,m,n)
[0]
DP Initialmassfractionofsolidsphase-m,speciesn.
IC_SCALAR(ic,n)
[0]
DP InitialvalueofScalarn.


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7.8. BoundaryConditions
Boundaryconditions(BC)arespecifiedoverflowplanesor2Dsurfacesthatarenormal
tooneofthecoordinatedirectionsandcoincidewithafaceofthescalarcontrol-volume.
Thevaluesforoneofthethreepairsofcoordinatesareequal.Thesurfaceisdefinedby
theconstantcoordinatesofeachofthefouredges,whichcanbespecifiedwithphysical
coordinatesorcellindices,andthetwoequalvaluesforthedirectionnormaltotheface,
whichcanonlybespecifiedwithphysicalcoordinates.Ifcellsizesarenotsmallenough
toresolveasurfacespecifiedusingphysicalcoordinates,MFIXwillindicatethisproblem
withanerrormessage.
Aflowplanemusthaveawallcell(oranoutsideboundary)ononesideandaflowcell
ontheotherside.
TheBCsectionisalsousedtospecifyobstaclesintheflowdomain.Obstaclesare3D
regions,justasfortheICregions:X_wX_e,Y_sY_n,andZ_tZ_b.Bydefaultthe
outsideboundaryisinitializedasno-slipwalls.Forcylindricalcoordinatestheaxisis
initializedasafree-slipwall.
Twoboundarysurfacesmustnotintersect.Twoobstacleregionsmayintersect.
BC_X_w(bc) DP xcoordinateofthewestfaceoredge.
BC_X_e(bc) DP xcoordinateoftheeastfaceoredge.
BC_Y_s(bc) DP ycoordinateofthesouthfaceoredge.
BC_Y_n(bc) DP ycoordinateofthenorthfaceoredge.
BC_Z_b(bc) DP zcoordinateofthebottomfaceoredge.
BC_Z_t(bc) DP zcoordinateofthetopfaceoredge.
BC_I_w(bc) I iindexofthewest-mostcell.
BC_I_e(bc) I iindexoftheeast-mostcell.
BC_J_s(bc) I jindexofthesouth-mostcell.
BC_J_n(bc) I jindexofthenorth-mostcell.
BC_K_b(bc) I kindexofthebottom-mostcell.
BC_K_t(bc) I kindexofthetop-mostcell.
BC_TYPE(bc) C Typeofboundary:

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DUMMY Thespecifiedboundaryconditionisignored.Thisis
usefulforturningoffsomeboundaryconditions
withouthavingtodeletethemfromthefile.
MASS_INFLOWorMI Massinflowratesforgasandsolidsphasesare
specifiedattheboundary.
MASS_OUTFLOWor
MO
Thespecifiedvaluesofgasandsolidsmassoutflow
ratesattheboundaryaremaintained,
approximately.Thisconditionshouldbeused
sparinglyforminoroutflows,whenthebulkofthe
outflowisoccurringthroughotherconstantpressure
outflowboundaries.
P_INFLOWorPI Inflowfromaboundaryataspecifiedconstant
pressure.Tospecifyasthewest,south,orbottom
endofthecomputationalregion,addalayerofwall
cellstothewest,south,orbottomofthePIcells.
Usersneedtospecifyallscalarquantitiesand
velocitycomponents.Thespecifiedvaluesoffluid
andsolidsvelocitiesareonlyusedinitiallyasMFIX
computesthesevaluesatthisinletboundary.
P_OUTFLOWorPO Outflowtoaboundaryataspecifiedconstant
pressure.Tospecifyasthewest,south,orbottom
endofthecomputationalregion,addalayerofwall
cellstothewest,south,orbottomofthePOcells.
FREE_SLIP_WALLor
FSW
Velocitygradientsatthewallvanish.IfBC_JJ_PSis
equalto1,theJohnson-Jacksonboundary
conditionisusedforsolids.AFSWisequivalentto
usingaPSWwithh
w
=0.
NO_SLIP_WALLor
NSW
Allcomponentsofthevelocityvanishatthewall.If
BC_JJ_PSisequalto1,theJohnson-Jackson
boundaryconditionisusedforsolids.ANSWis
equivalenttousingaPSWwithv
w
=0andh
w
undefined.

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PAR_SLIP_WALLor
PSW
Partialslipatthewallimplementedasdv/dn+h
w
(v
v
w
)=0,wherenisthenormalpointingfromthe
fluidintothewall.
Thecoefficientsh
w
andv
w
shouldbespecified.For
freeslipseth
w
=0.Fornoslipleaveh
w
undefined
(h
w
=)andsetv
w
=0.Toseth
w
=,leaveit
unspecified.
IfBC_JJ_PSisequalto1,theJohnson-Jackson
boundaryconditionisusedforsolids.
SpecificationsforWALLboundaryconditions:
Momentum
Equation
Partialslipatthewallimplementedasdv/dn+h
w
(v
-v
w
)=0,wherenisthenormalpointingfromthe
fluidintothewall.
IftheJohnsonandJacksonpartialslipboundary
conditionisnotused(i.e.,BC_JJ_PS(bc)=0),the
coefficientsh
w
andv
w
shouldbespecified.
Forfreeslipseth
w
=0.Fornoslipleaveh
w
undefined(h
w
=)andsetv
w
=0.Toseth
w
=,
leaveitunspecified.
BC_hw_g(bc)
[]
DP Gasphaseh
w
forpartialslipboundary.
BC_hw_s(bc,m)
[]
DP Solidsphaseh
w
BC_Uw_g(bc) DP GasphaseU
w
BC_Uw_s(bc,m) DP SolidsphaseU
w
BC_Vw_g(bc) DP GasphaseV
w
BC_Vw_s(bc,m) DP SolidsphaseV
w
BC_Ww_g(bc) DP GasphaseW
w
BC_Ww_s(bc,m) DP SolidsphaseW
w

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BC_JJ_PS(bc) I 1:UseJohnsonandJacksonpartialslipbc.0:Do
notuseJohnsonandJacksonpartialslipbc.
[0] Ifgranularenergytransportequationisnotsolved:
(GRANULAR_ENERGY=.FALSE.).
[1] Ifgranularenergytransportequationissolved:
(GRANULAR_ENERGY=.TRUE..
BC_JJ_M
[.FALSE.]
L UsethemodifiedJohnsonandJacksonpartialslip
BCwithvariablespecularitycoefficient.Mustset
e_wandphi_wwiththisBC.
GranularEnergy
Equation
Thegranularenergyboundaryconditionis
implementedasdT/dn+h
w
(T-T
w
)=c,wherenis
thenormalpointingfromthefluidintothewall.
IftheJohnsonandJacksonpartialslipboundary
conditionisnotused(i.e.,BC_JJ_PS(bc)=0),the
coefficientsh
w
andcshouldbespecified.
Forspecifiedheatfluxseth
w
=0andgiveavaluefor
c.Forspecifiedtemperatureboundarycondition
leaveh
w
unspecified(h
w
=andgiveavalueforT
w
.
BC_Thetaw_m(bc,m) DP T
w
forgranularenergybc.
BC_hw_Theta_m(bc,
m)
[]
DP H
w
forgranularenergybc.
BC_C_Theta_m(bc,m) DP cforgranularenergybc.
GasandSolids
EnergyEquations
Thethermalboundaryconditionimplementedas
dT/dn+h
w
(TT
w
)=c,wherenisthenormal
pointingfromthefluidintothewall.
Thecoefficientsh
w
,T
w
,andcshouldbespecified.
H
w
=0=>specifiedheatflux;h
w
==>specified
temperatureboundarycondition.Toseth
w
=,
leaveitunspecifiedandgiveavalueforTw.
BC_hw_T_g(bc)
[]
DP Gasphaseh
w
forheattransfer.
BC_hw_T_s(bc,m)
[]
DP Solidsphaseh
w
forheattransfer.

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BC_Tw_g(bc) DP GasphaseT
w
forheattransfer.
BC_Tw_s(bc,m) DP SolidsphaseT
w
forheattransfer.
BC_C_T_g(bc) DP GasphaseCforheattransfer.
BC_C_T_s(bc,m) DP SolidsphaseCforheattransfer.
GasandSolids
SpeciesEquations
Thespeciesdiffusionboundaryconditionis
implementedasdX/dn+h
w
(X-X
w
)=c,wherenis
Thecoefficientsh
w
,X
w
Hw=0=>specifiedspeciesdiffusionflux;h
w
==>
specifiedspeciesconcentrationattheboundary.To
seth
w
=,leaveitunspecifiedandgiveavaluefor
X
w
.
BC_hw_X_g(bc,n)
[]
DP Thespeciesdiffusionboundaryconditionis
implementedasdX/dn+h
w
(X-X
w
)=c,wherenis
Thecoefficientsh
w
,X
w
H
w
=0=>specifiedspeciesdiffusionflux;h
w
==>
seth
w
X
w
.
Gasphaseh
w
formasstransfer.
BC_hw_X_s(bc,m,n)
[]
DP Solidsphaseh
w
formasstransfer.
BC_Xw_g(bc,n) DP GasphaseX
w
formasstransfer.
BC_Xw_s(bc,m,n) DP SolidsphaseX
w
formasstransfer.
BC_C_X_g(bc,n) DP GasphaseCformasstransfer.
BC_C_X_s(bc,m,n) DP SolidsphaseCformasstransfer.
ScalarTransport
Equations
Thescalarboundaryconditionisimplementedas
dS/dn+h
w
(S-S
w
)=C,wherenisthenormal
pointingfromthefluidintothewall.
Thecoefficientsh
w
,S
w
Hw=0=>specifiedspeciesdiffusionflux;h
w
==>
seth
w
S
w
.

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BC_hw_Scalar(bc,n)
[]
DP h
w
forscalartransferattheboundary.
BC_ScalarW(bc,n) DP X
w
forscalartransferattheboundary.
BC_C_Scalar(bc,n) DP Cforscalartransferattheboundary.
SpecificationsforFLOWboundaryconditions:
BC_EP_g(bc) DP VoidfractionattheBCplane.
BC_P_g(bc) DP GaspressureattheBCplane.
BC_ROP_s(bc,m) DP BulkdensityofsolidsphaseattheBCplane.
BC_T_g(bc) DP GasphasetemperatureattheBCplane.
BC_T_s(bc,m) DP Solidsphase-mtemperatureattheBCplane.
BC_Theta_m(bc,m) DP Solidsphase-mgranulartemperatureattheBC
plane.
BC_X_g(bc,n)
[0]
DP MassfractionofgasspeciesnattheBCplane.
BC_X_s(bc,m,n)
[0]
DP Massfractionofsolidsphase-m,speciesnatthe
BCplane.
BC_U_g(bc) DP x-componentofgasvelocityattheBCplane.
BC_U_s(bc,m) DP x-componentofsolids-phasevelocityattheBC
plane.
BC_V_g(bc) DP y-componentofgasvelocityattheBCplane.
BC_V_s(bc,m) DP y-componentofsolids-phasevelocityattheBC
plane.
BC_W_g(bc) DP z-componentofgasvelocityattheBCplane.
BC_W_s(bc,m) DP z-componentofsolids-phasevelocityattheBC
plane.
Foramassinflowboundary,insteadofspecifyingthenormalvelocityataboundary,the
gasandsolidsflowratesmaybespecifiedasthevolumetricormassflowrates.Ifthe

Page57of113

volumetricormassflowrateisspecified,MFIXwillcalculatethevelocitynormaltothe
boundary.ThevelocitycalculatedbyMFIX,however,maydifferfromthevelocity
calculatedbasedonthephysicaldimensionsoftheportbecausethesimulated
dimensionsmaynotbeexactlyequaltothephysicaldimensions.Specifypositivevalues
foralltheflowrates.MFIXwillassignthecorrectsigntothecomputedvelocityvalues.
Ifthemassorvolumetricflowrateisspecifiedforamassoutflowboundarycondition,
thenateveryintervalBC_DT_0,MFIXwilladjustthenormalvelocitysothattheaverage
computed-outflowrateisequaltothespecifiedvalue.Theuseriscautioned,however,
thatifunrealisticmassflowratesarespecified,thecomputationsmaybecomeunstable.
Itisbettertospecifythevelocityatthemassoutflowboundary,ifsomeamountof
fluctuationinthemassoutflowrateistolerable.
BC_VOLFLOW_g(bc) DP Gasvolumetricflowratethroughtheboundary.
BC_VOLFLOW_s(bc,
m)
DP Solidsvolumetricflowratethroughtheboundary.
BC_MASSFLOW_g
(bc)
DP Gasmassflowratethroughtheboundary.
BC_MASSFLOW_s(bc,
m)
DP Solidsmassflowratethroughtheboundary.
MFIXallowsthespecificationofatransientjetwithitsvelocityfluctuatingbetweentwo
values.Thejetconditionswilloverridethesteadyconditionspecifiedforthenormal
velocity.Therefore,ifthereisnotransientjet,donotspecifyanyofthefollowing,except
BC_DT_0,whichmayberequiredformassoutflowconditions.
BC_DT_0(bc) DP Theintervalatthebeginningwhenthenormal
velocityattheboundaryisequaltoBC_Jet_g0.
Whenrestarting,runthisvalueandBC_Jet_g0
shouldbespecifiedsuchthatthetransientjet
continuescorrectly.MFIXdoesnotstorethejet
conditions.
ForMASS_OUTFLOWboundaryconditions,
BC_DT_0isthetimeperiodtoaverageandprintthe
outflowrates.Theadjustmentofvelocitiestogeta
specifiedmassorvolumetricflowrateisbasedon
theaverageoutflowrate.

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BC_Jet_g0 DP Valueofnormalvelocityduringtheinitialinterval
BC_DT_0.
BC_DT_h(bc) DP Theintervalwhennormalvelocityisequalto
BC_Jet_gh.
BC_Jet_gh(bc) DP Valueofnormalvelocityduringtheinterval
BC_DT_h.
BC_DT_1(bc) DP Theintervalwhennormalvelocityisequalto
BC_Jet_g1.
BC_Jet_g1(bc) DP Valueofnormalvelocityduringtheinterval
BC_DT_1.


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7.9. InternalSurfaces
Internalsurfaces(IS)arenormaltooneofthecoordinatedirectionsandcoincidewith
oneofthefacesofthescalarcontrolvolume.Oneofthethreepairsofcoordinatesis
equal.Thesurfaceisdefinedbytheconstantcoordinatesofeachofthefouredges,
whichcanbespecifiedwithphysicalcoordinatesorcellindices,andthetwoequal
valuesforthedirectionnormaltotheface,whichcanonlybespecifiedwithphysical
coordinates.Ifcellsizesarenotsmallenoughtoresolveasurfacespecifiedusing
physicalcoordinates,MFIXwillindicatethisproblemwithanerrormessage.
Tospecifyalargenumberofinternalsurfacesinaregion,a3Dregionmaybespecified.
WhenIS_Typeisspecifiedforsuchregions,addaprefix(X_,Y_,orZ_)toindicatethe
directionoftheinternalsurfaces;e.g.,X_IMPERMEABLEspecifiesimpermeable
internalsurfacesparalleltotheXcoordinate.
Internalsurfacesactasfree-slipwallsinstresscomputations.Thisdefaultcondition
cannotbechanged.
IS_X_w(is) DP xcoordinateofthewestfaceoredge.
IS_X_e(is) DP xcoordinateoftheeastfaceoredge.
IS_Y_s(is) DP ycoordinateofthesouthfaceoredge
IS_Y_n(is) DP ycoordinateofthenorthfaceoredge
IS_Z_b(is) DP zcoordinateofthebottomfaceoredge
IS_Z_t(is) DP zcoordinateofthetopfaceoredge
IS_I_w(is) I iindexofthewest-mostcell.
IS_I_e(is) I iindexoftheeast-mostcell
IS_J_s(is) I jindexofthesouth-mostcell
IS_J_n(is) I jindexofthenorth-mostcell
IS_K_b(is) I kindexofthebottom-mostcell
IS_K_t(is) I kindexofthetop-mostcell
IS_TYPE(is) C Typeofinternalsurface:
IMPERMEABLEorIP Nogasorsolidsflowthroughthesurface.

Page60of113

SEMIPERMEABLEor
SP
Gasflowsthroughthesurfacewithanadditional
resistance.Solidsvelocitythroughthesurfaceisset
tozeroortoauser-specifiedfixedvalue(i.e.,solids
momentumequationforthisdirectionisnotsolved)
IS_PC(is,2)
(*,1)=1.E32
(*,2)=0.0
DP 1:permeability;2:Inertialresistancecoefficient.
Thesevaluesneedtobespecifiedfor
semipermeablesurfacesonly.Thethicknessused
forpressuredropcomputationisthatofthe
momentumcell(DX_e,DY_n,orDZ_t).Toturnoff
theresistance,usealargevalueforpermeability
(1.E32)andasmallvaluefortheinertialresistance
coefficient(0.0).
IS_VEL_S(is,m)
[0.0]
DP Valueoffixedsolidsvelocitythroughsemipermeable
surfaces.


Page61of113

7.10. PointSourceMassInlets
Pointsources(PS)areusedinplaceofmassinletswhereeitherthegeometryand/or
gridresolutionprohibitproperboundaryconditionspecification.Forexample,apoint
sourcemaybeusedtomodelaninjectorwithdimensionssmallerthanthegrid.Point
sourcesmaybedefinedwithinasinglecomputationalcell,alongaplane,orasa
volumeofcomputationalcells.

PS_X_w(ps) DP xcoordinateofthewestfaceoredge.
PS_X_e(ps) DP xcoordinateoftheeastfaceoredge.
PS_Y_s(ps) DP ycoordinateofthesouthfaceoredge.
PS_Y_n(ps) DP ycoordinateofthenorthfaceoredge.
PS_Z_b(ps) DP zcoordinateofthebottomfaceoredge.
PS_Z_t(ps) DP zcoordinateofthetopfaceoredge.
PS_I_w(ps) I iindexofthewest-mostcell.
PS_I_e(ps) I iindexoftheeast-mostcell.
PS_J_s(ps) I jindexofthesouth-mostcell.
PS_J_n(ps) I jindexofthenorth-mostcell.
PS_K_b(ps) I kindexofthebottom-mostcell.
PS_K_t(ps) I kindexofthetop-mostcell.
PS_MASSFLOW_g
(ps)
DP Gasmassflowratethroughthepointsource.
PS_MASSFLOW_s(ps,
m)
DP Solidsmassflowratethroughthepointsource.
PS_T_g(ps) DP Temperatureofincominggas.
PS_T_s(ps,m) DP Temperatureofincomingsolids.
PS_X_g(ps,n) DP Gasphaseincomingspeciesnmassfraction.
PS_X_s(ps,m,n) DP Solidsphaseincomingspeciesnmassfraction.


Page62of113

Pointsourcesintroducemassdirectlyintoacomputationalcellunlikeaboundary
conditionwhichspecifiesflowalongacellface.Oneconsequenceofthis
implementationisthatpointsourcesaresubjectedtoconvection/diffusionforcesand
maynottravelparalleltothespecifieddirectionalpreference.Directionalpreferenceis
specifiedwithavelocityvector,however,directionalpreferenceisnotrequired.
PS_U_g(ps) DP x-componentofincominggasvelocity.
PS_U_s(ps,m) DP x-componentofincomingsolidsvelocity.
PS_V_g(ps) DP y-componentofincominggasvelocity.
PS_V_s(ps,m) DP y-componentofincomingsolidsvelocity.
PS_W_g(ps) DP z-componentofincominggasvelocity.
PS_W_s(ps,m) DP z-componentofincomingsolidsvelocity.

Examplesshowinghowtosetuppointsourcescanbefoundin
/mfix/tutorials/point_source_spiral


Page63of113

7.11. OutputControl
RES_DT DP Intervalatwhichrestart(.RES)fileisupdated.
SPX_DT(11) DP Intervalatwhich.SPXfilesareupdated.
.SP1 Voidfraction(EP_g).
.SP2 Gaspressure,solidspressure(P_g,P_star).
.SP3 Gasvelocity(U_g,V_g,W_g).
.SP4 Solidsvelocity(U_s,V_s,W_s).
.SP5 Solidsdensity(ROP_s).
.SP6 Gasandsolidstemperature(T_g,T_s1,T_s2).
.SP7 Gasandsolidsmassfractions(X_g,X-s).
.SP8 Granulartemperature(G).
.SP9 Userdefinedscalars.
.SPA ReactionRates.(Seesection4.11)
.SPB Turbulencequantities(kand).
OUT_DT DP Intervalatwhichstandardoutput(.OUT)fileis
updated.
USR_DT(5) DP Intervalatwhichuser-definedoutputsarewritten
fromthesubroutineWRITE_USR1.
NLOG
[25]
I Intervalinnumberoftimestepsatwhich.LOGfileis
written.
FULL_LOG
[.FALSE.]
L Iftrue,displaytheresidualsonthescreenand
messagesaboutconvergenceonthescreenandin
the.LOGfile.

Page64of113

RESID_STRING(8) C Specifyresidualstobeprintedas4-character
strings.
Firstcharacterspecifiesthefieldvariable:P-
pressure,R-density,U-uvelocity,V-vvelocity,W
-wvelocity,T-temperature,X-speciesmass
fraction,G-Granulartemperature.Thesecond
numberspecifiesthephase(0forgas).Thelasttwo
numbersspecifythespeciesindex;e.g.,'P0'-gas
pressure,'R1'-solidsphase1density,'X001'-gas
phase,species1;'X203'-solidsphase2,species3;
'K0'-k-residuals.
REPORT_MASS_BALA
NCE_DT
[Undefined]
DP Ifavalueisdefined,say0.1s,anoverallspecies
massbalanceisperformedandreportedintheLOG
file.Theoverallmassbalancecalculationsmay
slightlyslowdowntherun.


Page65of113

7.12. ChemicalReactionsbasicoptions
Chemicalreactionsarespecifiedinthedatafile(mfix.dat)byprovidingspecies
aliasesandchemicalequations.Rateexpressionsarespecifiedinoneoftwouser
definedsubroutines,usr_rates.fandusr_rates_des.frespectively.Heatsof
reactionareautomaticallycalculated.Optionally,usersmayspecifyconstantheatsof
reactioninthedatafile.
Therearefivegeneralstepstoincorporatingchemicalreactionsintoasimulation:
1. Providespeciesnamesinthedatafile.
2. Assignauniqueidentifier(alias)toeachspeciesinthedatafile.
3. Definechemicalreactionparametersinthedatafile.
4. Definechemicalreactionratesinusr_rates.f and/orusr_rates_des.f.
5. Usemake_mfixto(re)buildtheMFiXexecutable.
1. Providespeciesnamesinthedatafilewiththefollowingkeywords.
NMAX_g
[UNDEFINED_I]
I
Numberofspeciescomprisingthegasphase
SPECIES_g(n)
[UNDEFINED_C]
C
Nameofgasphasespeciesnasitappearsinthe
materialsdatabase
NMAX_s(m)
[UNDEFINED_I]
I
Numberofspeciescomprisingsolidsphasem
SPECIES_s(m,n)
[UNDEFINED_C]
C
Nameofsolidsphasem,speciesnasitappears
inthematerialsdatabase
Forreactingdiscreteelementsimulations(DES),gasphasespeciesaredefinedusing
theabovekeywords(NMAX_g,Species_g).However,DESspecifickeywordsareused
Speciesnamesmustappearexactlyasgiveninthematerialsdatabase
(seeSection5.12,ThermochemicalProperties).Speciesnamesare
typically18characters,andforsomespecies,trailingspacesareneeded.
An overview of using legacy rrates.f files is given at the end of this
section. However, this input method is no longer directly supported.

Page66of113

toidentifythenumberofdiscretesolidsphasespeciesandmaterialdatabasenames.
DES_NMAX_s(m)
[UNDEFINED_I]
I
Numberofspeciescomprisingdiscretesolids
phasem
DES_SPECIES_s(m,n)
[UNDEFINED_C]
C
Nameofdiscretesolidsphasem,speciesnasit
appearsinthematerialsdatabase
2. Assignauniqueidentifier(alias)toeachspecieswiththefollowingkeyworks.
SPECIES_ALIAS_g(n)
[UNDEFINED_C]
C
Userdefinednameforgasphasespeciesn
SPECIES_ALIAS_s(m,n)
[UNDEFINED_C]
C
Userdefinednameforsolidsphasem,speciesn
DES_SPECIES_ALIAS_s
(m,n)
[UNDEFINED_C]
C
Userdefinednamefordiscretesolidsphasem,
speciesn
Aliasformattingrestrictions:
Aliasesmustbeunique.
Aliasesarelimitedto32charactersandmustfollowFORTRANvariablenaming
conventions(i.e.,alphanumericcombinationswithaletterasthefirstcharacter).
Aliasesarenotcasesensitive.
AliasescannotconflictwithexistingMFiXvariablenames(e.g.,aspeciesaliasof
MU_gwillcauseanerrorwhencompilingMFiX).
3. Definechemicalreactionsinthedatafileusingspeciesaliases.
Eachreactionisidentifiedbyareactionconstruct,andareactionblockisusedto
groupreactionconstructsinthedatafile.Areactionconstructhastheformat,
rxn_name{},whererxn_nameisauniqueidentifierforthereaction.Reaction
identifiersarelimitedto32charactersandmustfollowFORTRANvariablenaming
convention.

Page67of113

Therearetworeactionblocktypes:
@(RXNS)@(END)indicatescontinuumphasechemicalreactions(allTFM
gasandsolidsphasereactionsandDEShomogeneousgasphasereactions).
@(DES_RXNS)@(DES_END)indicatesheterogeneousDESchemical
reactions(particle/gas).
Thefollowingkeywordsareavailablewithinareactionconstruct.
CHEM_EQ
[UNDEFINED_C]
C
Chemicalequationforthereactionconstructed
fromspeciesaliases.
Ex:Charcombustion
CHEM_EQ = C + 0.5O2 --> CO
DH(
Optional)
[UNDEFINED]
DP
Userprovidedheatofreaction
(cal/moleforCGSandJ/kmoleforSI).
fracDH(m)(
Optional)
[ZERO]
DP
ThefractionalamountofDHsuppliedtophasem.
* AchemicalreactionequationofNONEdeactivatesthereactionduringa
simulation(e.g.,CHEM_EQ = NONE).
Bydefault,heatsofreactionareautomaticallycalculatedandassignedtothe
appropriatephase(s).However,usersmayspecifyaconstantheatofreaction,
Adatafilecanonlycontainonereactionblockofeachtype,whereasa
reactionblockmustcontainoneormorereactionconstructs.
MFiXprocesseschemicalreactiondatadifferentlythanotherinputinthe
datafile.Areactionblockindicatesthestartandendofthereactioninput.
Areactionconstructgroupsasinglereactionsinputparameters.
@(RXNS)
rxn1 {
<input parameters>
}
rxn2 {
<input parameters>
}
@(END)
reaction
construct
reaction
block
reaction
construct
reaction
identifiers
mfix.datreactioninput

Page68of113

DH,foroneormorereactionstooverrideautomatedcalculations.IfDHisgiven,
thenfracDHisrequired.Theassignedfractionalproportionsmustsumtoone
overallphases.
Reactionconstructformattingnotes:
Chemicalreactionsarealwaysspecifiedasirreversiblewithreactantsontheleft
andproductsontheright.(CHEM_EQ = Reactants --> Products)
Anarroworequalssigncanbeusedtodistinguishreactantsfromproducts.
(Reactants --> ProductsorReactants = Products)
Reversiblereactionsarespecifiedastwoirreversiblereactions.
(seebelowexample,Athermal,gasphase,reversiblereaction)
Chemicalequationsmayspanseverallinesbyincludinganampersand(&)atthe
endoftheline.Astheexamplebelowillustrates,eachlineofthechemical
equationisboundinquotationmarksandtheampersandislocatedtotherightof
thesecondquotationmark.
hiddentext
Chemicalequationsarelimitedto512characters.
Chemicalequationscanbeboundwithinsingleordoublequotes.
(CHEM_EQ = Reactants = Productsor Reactants = Products)
Catalyticreactionsshouldcontainaspeciesfromthecatalystphaseinthe
chemicalequationwithacoefficientofzero.Thisinsurestheproperassignment
oftheheatofreaction.
(CHEM_EQ = A + 0.Cat -->3.0*RwhereCatisacatalystphasespecies)
Catalystphasespeciescanbelistedasaproduct,reactant,orboth.
Severalexamplesillustratingthedatafileinputforseveralreactionsareprovidedbelow.
Commentsareprecededwithanexclamationmake(!).
Example:MethaneCombustion:CH
4
() +2O
2
CO
2
() +2H
2
O()
Notes:Heatofreactionisautomaticallycalculated(default).
@(RXNS) ! Begin reaction block
CH4_Combustion { ! Reaction 1 construct
chem_eq = CH4 + 2O2 --> & ! Chemical Reaction Line 1
CO2 + 2H2O ! Chemical Reaction Line 2
} ! End reaction 1 construct
@(END) ! End reaction block

Page69of113

Example:Athermal,gasphase,reversiblereaction:A() R()
Notes:Speciesdatabasenamesandaliasesaredefinedonsinglelines.
Theforwardandbackwardreactionsaredefinedseparately.
Theheatsofreactionaredefinedaszero(athermal)andexplicitlyassigned
tothegasphase.
NMAX_g = 2 ! No. of gas phase species

Species_g(1) = A R ! Database names
Species_Alias_g(1) = A R ! Species aliases

fwd_AtoR { ! Reaction 1 construct
chem_eq = A --> R ! Chemical Reaction Eq
DH = 0.0 ! (cal/moles-reacted)
fracDH(0) = 1.0 ! Gas phase HoR
rvs_AtoR { ! Reaction 2 construct
chem_eq = R --> A ! Chemical Reaction Eq
Species_g(1) = CH4 ANHARMONIC ! Methane
Species_g(2) = O2 ! Oxygen
Species_g(3) = CO2 ! Carbon dioxide
Species_g(4) = H2O ! Water Vapor

Species_Alias_g(1) = CH4 ! Methane
Species_Alias_g(2) = O2 ! Oxygen
Species_Alias_g(3) = CO2 ! Carbon dioxide
Species_Alias_g(4) = H2O ! Water Vapor

CH4_Combustion { ! Reaction 1 construct
chem_eq = CH4 + 2O2 --> CO2 + 2H2O ! Chemical Reaction Eq

Page70of113

Example-Charcombustion:C() +0.5O
2
() CO()
Notes:Speciesdatabasenamesandaliasesaredefinedonsinglelines.
Theheatofreactionisdefined.
Thegasphasereceives20%oftheheatofreaction.
Solidsphase1receives80%oftheheatofreaction.

NMAX_g = 2 ! No. gas phase species
Species_g(1) = O2 CO ! Database names
Species_Alias_g(1) = O2 CO ! Species aliases

NMAX_s(1) = 2 ! No. solids phase species
Species_s(1,1) = C(GR) REF ELEMENT ! Fixed Carbon (graphite)
Species_s(1,2) = Coal Ash ! Coal Ash

Species_Alias_s(1,1) = C Ash ! Fixed Carbon and Coal Ash

Char_Combustion { ! Reaction 1 construct
chem_eq = C + 0.5O2 --> CO ! Chemical Reaction Eq
DH = -52834.0 ! (cal/moles-reacted)
fracDH(0) = 0.2 ! HoR assigned to gas phase
fracDH(1) = 0.8 ! HoR assigned to s. phase 1


Page71of113

ExampleCompoundDEMreaction:
COcombustion: CO() +0.5O
2
() CO
2
()
CO2gasification: C() +CO
2
() 2CO()
Charcombustion: C() +0.5O
2
() CO()
Notes:Gasphasespeciesnamesandaliasesaredefinedonthesameline.
DESspecifickeywordsareusedtodefinedDESspeciesdata.
Heatsofreactionforallreactionsarecalculatedautomatically.
ATFMreactionblockisusedforthegasphasehomogeneousreaction.
ADEMreactionblockisusedforgas/solidsreactions.
Reactionconstructsaregiveninoneline.
Additionalcomments:
Coal Ashisnotaspeciesincludedinthethermochemicaldatabaseand
wouldrequirethatthepropertiesbegiveninthedatafile(seeSection5.12
Thermochemicalproperties).
One-linereactionconstructsareonlypossiblewhentheheatofreactionis
automaticallycalculated(i.e.,thechemicalequationistheonlyinput
parameter).
! Gas phase species data
NMAX_g = 3
Species_g(1) = O2 Species_Alias_g(1) = O2
Species_g(2) = CO Species_Alias_g(2) = CO
Species_g(3) = CO2 Species_Alias_g(3) = CO2

! DES solids phase species data
DES_NMAX_s(1) = 2
DES_Species_s(1,1) = C(GR) REF ELEMENT
DES_Species_s(1,2) = Coal Ash

DES_Species_Alias_s(1,1) = C
DES_Species_Alias_s(1,2) = Ash

! Homogeneous gas phase reactions
@(RXNS)
CO_Combustion { chem_eq = CO + 0.5O2 --> CO2 }
@(END)

! DES Reaction block
@(DES_RXNS)
CO2_Gasification { chem_eq = 2.0C + O2 --> 2CO }
Char_Combustion { chem_eq = C + CO2 --> 2CO }
@(DES_END)


Page72of113

4. DefinechemicalreactionratesinUDFfiles(usr_rates.fandusr_rates.f).
Areactionrateshouldbegivenineitherusr_rates.forusr_rates_des.ffor
eachreactionlistedinthedatafile.
AllTFMgasandsolidsphasereactionsaswellashomogeneousgasphase
reactionsforDEMsimulationsaretobeincludedinusr_rates.f.Reaction
ratesdefinedinusr_rates.fmusthaveunitsofreactedmolespertimeper
volume(i.e.,moles/sec/cm
3
forCGSunitsandkmoles/sec/m
3
forSIunits).
Alldiscretephaseheterogeneous(particle/gas)reactionsaretobeincludedin
usr_rates_des.flocatedinthedessubfolder.Reactionratesdefinedin
usr_rates_des.fmusthaveunitsofreactedmolespertime(i.e.,
moles/sec).
Therateintermsofreactedmolesisrelatedtotheratesofformationand
consumptionthroughthestoichiometriccoefficients.Forexample,consider
homogeneousgasphasereactionofmethanecombustion:
CH
4
+2O
2
CO
2
+2H
2
O.
Therateintermsofreactedmoles,Rate,isrelatedtotheratesofformationand
consumptionas
=

4
1

CH
4
/(
3
)
CH
4
=

2
2

O
2
/(
3
)
O
2

=

CO
2
1

CO
2
/(
3
)
CO
2
=

H
2
O
2

H
2
/(
3
)
H
2
O
,
where
4
and
2
aretheratesofconsumptionofmethaneandoxygen,and
2
and
aretheratesofformationofcarbondioxideandwatervapor,
respectively.
EachreactionrateisassignedtothevariableRATES(rxn_name),where
rxn_nameisthereactionidentifierusedinthereactionconstruct.Tominimizeinput
errorswhenspecifyingreactionrates,speciesaliases(SPECIES_ALIAS)definedin
thedatafileshouldbeusedinlieuoftheassociatedspeciesindex.
Forexample,ifoxygenisdefinedasgasphasespecies2withanaliasofO2,(e.g.,
SPECIES_ALIAS_g(2)=O2)),whenaccessinggasphasespeciesdatafor
Formation and consumption rates are automatically calculated for each
species from the reaction rate and chemical equation.

Page73of113

oxygen(e.g.,molecularweight;MW_g),O2shouldbeusedandnottheinteger
index2,(e.g,MW_g(O2)).
AsimilarprocedureisusedforDESreactionswiththeexceptionthatthereaction
rateisassignedtothevariableDES_RATES(rxn_name),whererxn_nameisthe
reactionidentifierusedinthereactionconstruct.
Example:MethaneCombustion:CH
4
() +2O
2
CO
2
() +2H
2
O()
Notes:Speciesdatabasenamesandaliasaredefinedonthesameline.
Thefluidcellindex(IJK)ispassedasadummyargument.
Globalfieldvariablesarereferenced(RO_g,X_g,T_g,andEP_g)
Speciesaliases(O2andCH4)areusedinsteadofthespeciesindices.
Reactionidentifier(CH4_Combustion)isusedintheratesarray.
Reactionrateisstoredforpostprocessing(seebelow).
data file input:
usr_rates.f input:
NMAX_g = 4
Species_g(1) = CH4 ANHARMONIC Species_Alias_g(1) = CH4
Species_g(2) = O2 Species_Alias_g(2) = O2
Species_g(3) = CO2 Species_Alias_g(3) = CO2
Species_g(4) = H2O Species_Alias_g(4) = H2O

@(RXNS)
CH4_Combustion { chem_eq = CH4 + 2O2 --> CO2 + 2H2O }
@(END)

Page74of113

SUBROUTINE USR_RATES(IJK, RATES)
DOUBLE PRECISION, INTENT(IN) :: IJK ! Fluid Cell Index
DOUBLE PRECISION, INTENT(OUT) :: RATES(:) ! Reaction Rates

DOUBLE PRECISION c_02 ! Oxygen concentration (mol/cm^3)
DOUBLE PRECISION c_CH4 ! Methane concentration (mol/cm^3)

! Calculate species concentrations:
c_O2 = (RO_g(IJK) * X_g(IJK,O2))/MW_g(O2)
c_CH4 = (RO_g(IJK) * X_g(IJK,CH4))/MW_g(CH4)

! Methane Combustion
! CH4 + 2O2 --> CO2 + 2H2O (reacted moles/sec.cm^3)
!-----------------------------------------------------------------//
RATES(CH4_Combustion) = 6.7d12 * exp(-2.4358d4/T_g(IJK)) * &
EP_g(IJK) * (c_O2**1.3) * (c_CH4**0.2)

! Store the reaction rate for output/post processing.
IF(CH4_Combustion <= NRR) &
ReactionRates(IJK, CH4_Combustion) = RATES(CH4_Combustion)

END SUBROUTINE USR_RATES


Page75of113

Example:Athermal,gasphase,reversiblereaction:A() R()
Notes:Speciesdatabasenamesandaliasaredefinedonthesameline.
Globalfieldvariablesarereferenced(RO_g,X_g,T_g,andEP_g)
data file input:

usr_rates.f input:


DOUBLE PRECISION c_A ! species A concentration (mol/cm^3)
DOUBLE PRECISION c_R ! species R concentration (mol/cm^3)

! Calculate species concentrations:
c_A = (RO_g(IJK) * X_g(IJK,A))/MW_g(A)
c_R = (RO_g(IJK) * X_g(IJK,R))/MW_g(R)

! Forward Reaction
! A --> R (reacted moles/sec.cm^3)
!-------------------------------------------------------//
RATES(fwd_AtoR) = 1.2d17 * exp(-5.837d3/T_g(IJK)) * &
EP_g(IJK) * c_A

! Reverse Reaction
! R --> A (reacted moles/sec.cm^3)
!-------------------------------------------------------//
RATES(rvs_AtoR) = 2.5d41 * exp(-1.4897d4/T_g(IJK)) * &
EP_g(IJK) * c_R

Species_g(1) = A R ! Database names
Species_Alias_g(1) = A R ! Species Aliases

fwd_AtoR { ! Reaction 1 construct
chem_eq = A --> R ! Chemical Reaction Eq
rvs_AtoR { ! Reaction 2 construct
chem_eq = R --> A ! Chemical Reaction Eq

Page76of113

Example-Charcombustion:C() +0.5O
2
() CO()
Notes:Arepresentativedatafileinputwaspresentedpreviously.
Algebraicexpressionsfortheratelimitingstepsareomittedforbrevity.
Seemfix/model/tutorial/SpoutedBedCombustorfordetailsonasimilar
simulationsetup.

! Rate limiting steps:
DOUBLE PRECISION k_f ! film diffusion (cm/sec)
DOUBLE PRECISION k_a ! ash layer diffusions (cm/sec)
DOUBLE PRECISION k_s ! chemical kinetics (cm/sec)
DOUBLE PRECISION k_eff ! effective rate (cm/sec)

! Total surface area of solids phase 1 in IJK
DOUBLE PRECISION Sa ! (cm^2/cm^3)

! C + 0.5O2 --> CO (reacted moles/sec.cm^3)
!-------------------------------------------------------//
! Verify that solids are present
IF(.NOT.COMPARE(EP_g(IJK),ONE)) THEN
! Calculate film diffusion rate
k_f = < film diffusion rate expression > ! (cm/sec)
! Calculate ash diffusion rate
k_a = < ash diffusion rate expression > ! (cm/sec)
! Calculate kinetic rate rate
k_s = < kinetic rate expression > ! (cm/sec)

! Effective rate (cm/sec)
k_eff = ONE/(ONE/k_a + ONE/k_f + ONE/k_s)

! Calculate total surface area of solids phase 1
Sa = 6.0 * EP_s(IJK,1) / D_p0(1)
! Calculate the reaction rate.
RATES(Char_Combustion) = 2.0 *(Sa * k_eff * Conc(O2))

ELSE
! No solids --> No reaction
RATES(Char_Combustion) = ZERO
ENDIF


Page77of113

ExampleDESdropletevaporation:H
2
O(l) H
2
O(g)
Notes:VariousalgebraicexpressionsinthesampleUDFareomittedforbrevity.
Theglobalparticleindex(NP),phaseindex(pM),andfluidcellindex(IJK)
arepassedasdummyarguments.
data file input:
usr_rates_des.f input:
Seemfix/tests/dem-tests/evaporationforadditionaldetails.
SUBROUTINE USR_RATES_DES(NP, pM, IJK, DES_RATES)
DOUBLE PRECISION, INTENT(IN) :: NP ! Global particle index
DOUBLE PRECISION, INTENT(IN) :: pM ! Particle solid phase
DOUBLE PRECISION, INTENT(OUT) :: DES_RATES(:) ! Reaction Rates

! Liquid --> Vapor (reacted moles/sec)
!-------------------------------------------------------//
! Calculate the concentration gradient (mole/cm^3)
Cmg_H2O = < expression for calculating gradient >

IF(Cmg_H2O > ZERO) THEN
! Calculate mass transfer coefficient (cm/sec)
H2O_xfr = < mass transfer coeff calculation >
! Calculate droplet surface area (cm^3)
Sa = Pi * 4.0d0 * (DES_RADIUS(NP)**2)
! Calculate the mass transfer rate (moles/sec)
DES_RATES(Evap) = Sa * H2O_xfr * Cmg_H2O
ELSE
DES_RATES(Evap) = ZERO
ENDIF

! Store the reaction rate for post processing.
IF(Evap <= NRR) ReactionRates(Evap) = &
ReactionRates(IJK, Evap) + DES_RATES(Evap)

END SUBROUTINE USR_RATES_DES
Species_g(1) = Air H2O ! Database names
Species_Alias_g(1) = Air Vapor ! Species Aliases

DES_NMAX_s(1) = 1 ! No. of DEM solids phase species
DES_Species_s(1,1) = H2O(L) ! Database names
DES_Species_Alias_s(1,1) = Liquid ! Species Aliases

@(DES_RXNS)
Evap { Liquid --> Vapor }
@(DES_END)

Page78of113

DetailedinstructionsonbuildingtheMFiXexecutablearegiveninSection2.3.1.
make_mfixshouldberantoupdatethemfix.exeexecutableifanyoneofthe
followingmodificationsismade:
thenumber,order,oraliasofanyspeciesischangedinthedatafile.
thenumber,order,ornameofanychemicalreactionischangedinthedatafile.
anychangeismadetochemicalreactionratesineitherusr_rates.for
usr_rates_des.f.
Additionalreactioninformation::
TowriteoutreactionratestoSPxfile:
1. Inthedatafile,mfix.dat,setNRRtothedesirednumberofreactionratesto
bewrittenouttothefile*.SPA.Thisnumberistypicallylessthanorequalto
thetotalnumberofreactions.
2. InareactionUDF(usr_rates.forusr_rates_des.f)assignthe
desiredreactioninformationtothevariableReactionRates.
ReactionRatesisatwo-dimensionalarray.Thefirstindexreferencesthe
fluidcell,IJK,whilethesecondindexrangesfrom1toNRR.
TwooftheaboveexamplesillustrateusingtheReactionRatesvariable:
1. MethaneCombustion:Thecalculatedreactionrateisdirectlystored,and
logicalcheckisusedtopreventoverindexingtheReactionRatesarray.
2. DESdropletevaporation:Thecalculatedreactionrateisaddedtothestorage
array.AddingthecalculateddatatothestoragevariableisneededinDES
sinceseveraldiscreteparticlesmayexistinasinglefluidcell.Again,alogical
checkispreformedtopreventoverindexingthearray.
IfthesecondindexexceedsNRR,aruntimeerrorcanresultfromover
indexingthearray.Usinglogicalcheckscaneliminatepotentialerrors!
make_mfix preprocesses the data file to generated the species.inc
file which is included within the user_rates.f and usr_rates_des.f
files as code. Therefore changes in the data file may result in the
executable being out of date.

Page79of113

Usinganexisting(legacy)rrates.ffile:
Thelegacyrrates.ffileshouldbecopiedtotherundirectory.Additionally,the
followingkeywordsshouldbespecifiedinthedatafile:
USE_RRATES
[.FALSE]
L
UsetheautomatedreactionrateUDFS;
usr_rates.fandusr_rates_des.f.
.TRUE.
Accesslegacyrrates.ffileforreactionrate
information.Ratesofformation/consumptionas
wellasheatsofreactionareprovidedbythe
user.
NMAX(m)
[UNDEFINED_I]
I
Numberofspeciesinphasem.Notethatthegas
phaseisindicatedasm=0.
SPECIES_NAME(n)
[UNDEFINED_C]
C
Namesofgasandsolidsphasespeciesasit
appearsinthematerialsdatabase.Thefirst
NMAX(0)arethenamesofgasspecies.Thenext
NMAX(1)arethenamesofsolidsphase-1
species,etc.
Additionalremarks:
make_mfixrequiresthatthedatafile,mfix.dat,bepresentintherundirectory
asthespeciesaliasesandreactionidentifiersareneededtoconstructa
species.incfile.
Speciesaliasesandreactionidentifiersmustbeunique.make_mfixperformsa
cursorycheckonthesupplieddataandexitsifnonuniqueentriesareidentified.
Ifanyspeciesaliasorreactionidentifierconflictswithanexistingglobalvariable
inMFiX,anerrorwillbereportedandthecodewillfailtocompile.
The only modification needed for a legacy mfix.dat and rrates.f file
combination is the inclusion of USE_RRATS=.TRUE. in the data file.
An example of legacy file usage: mfix/tutorials/reactor1b
Legacyspecieskeywords,NMAX(m)andSPECIES_NAME(n),are
requiredwhenusingalegacyrrates.ffile.Currentspecieskeywords
NMAX_g,NMAX_s,SPECIES_g,andSPECIES_scannotbeused.

Page80of113

7.13. Chemicalreactionsadvancedoptions
StiffChemistrySolver(Fractional-StepMethod)
AstiffchemistrysolverhasbeenfullyintegratedintoMFIX.Thisapproachfirstsolves
theconvection/diffusionequationswithoutchemicalreactionsourceterms.Acoupled
setofODEsisthendirectlyintegratedtoimposechemicalreactionseffects.This
approachmaydecreasesimulationtimebypermittinglargertimestepswithinthe
convection/diffusionmodel.However,thestiffchemistrysolvermayincreasesimulation
time,especiallyifreactionsarenotstiff.
Thestiffchemistrysolverisinvokedbyspecifyingthefollowingkeyword:
STIFF_CHEMISTRY
[.FALSE.]
L Runtimelogicaltoinvokestiffchemistrysolver.
Reactionsarespecifiedusingthesameapproachedoutlinedinthechemicalreactions
section,namely:
1. Providespeciesnamesinthedatafile.
2. Assignauniqueidentifier(alias)toeachspeciesinthedatafile.
3. Definechemicalreactionparametersinthedatafile.
4. Definechemicalreactionratesinusr_rates.f

Additionalremarks:
VariablesgoverningODEconvergencecriteriaarespecifiedasparametersin
stiff_chem_mod.ffoundinthemodel/chemdirectory.Additionalinformation
ontheseparametersandthereusageisavailableinmodel/ODEPACK.F.
ThestiffchemistrysolverisnotavailablewithaDESsimulations.
Thestiffchemistrysolverdoesnotsupportlegacyrrates.ffiles

Page81of113

Itisrecommendtofirstrunyoursimulationindebugmode.Thiswillcatchsome
commonprogrammaticerrorsintheusr_rates.ffile.Additionally,thestiff
chemistrysolverchecksforNaNscalculatedintheusr_rates.ffile.
Thetutoriallocatedinmfix/tutorials/silane_pyrolysisshowshowtousethestiff
chemistrysolver.
ISATandDirectIntegrationforChemicalReactions
MFIXnolongersupportsimplementingreactivechemistryviaISAT(InSituAdaptive
Tabulation).Thefollowingkeywordsaredisabledandresultinruntimeerrorswhen
included:
CALL_DI L DISABLED
Variabletodecideifchemicalreactionsaretime-
splitandsolvedusingdirectintegration(DI)with
ODEsolver.
CALL_ISAT L DISABLED
Variabletodecideifchemicalreactionsaretime-
splitandsolvedusingISAT.
CALL_GROW L DISABLED
Variabletodecideifparticlegrowthduetochemical
reactionsiscalculated.
ISATdt DP DISABLED
TimestepforISATsimulations.


Page82of113

7.14. ThermochemicalProperties
Thedirectorymfix/model/thermochemicalcontainsthedatabaseofBurcatand
Ruscic(2005)androutinesforreadingthedatabase.Withlinkagetothisdatabasethe
usersneednotmanuallyenterdataformolecularweight,specificheat,andheatsof
reactions.Insteadtheusersneedtoenterthenamesofthespecies(keyword
SPECIES_gandSPECIES_s)inthedatafile.MFIXreadsthenecessarythermo-
chemicaldatafromfilesinthefollowingorder:
1.mfix.dat
2.BURCAT.THRfileintherundirectory
3.mfix/model/thermochemical/BURCAT.THR.
ThespeciesnamesarecasesensitiveandshouldmatchthenamesinBURCAT.THR
exactly;alternativelyaliasescanbedefinedforcommonspecies,suchasO2,in
read_therm.f.Seemfix/tests/thermoforasamplecasethataccessesthe
database.TheformatofBURCAT.THRfileresemblesCHEMKINformat,butwithseveral
notabledifferences.Thermochemicaldatamuststartbelowalinethatstartswith
THERMO DATA.
ExampledatasetfromBURCAT.THRwithnotations:
EachentryinthedatabasestartswithauniqueCASidentifier(74-82-8)forthe
species,followedbyseverallinesofcommentshighlightedingreen.Thedatasection
startswiththespeciesnameincolumns1-18(CH4 RRHO).Commonspeciesnames
maybefollowedbystrings(RRHO)thatidentifythemethodusedtodeterminethe
coefficients.Additionalinformationfollowsthespeciesname.Thenumberstowardthe
endofthelinearethetemperaturelimits(200.000 6000.000)indegreesKelvin
wherethepropertycalculationisvalidandthemolecularweight(16.04246).Unlike
CHEMKINthecommontemperatureforthehighandlowtemperaturebranchesarenot
recorded;itisalways1000K.Thenextthreelinesgivethefourteencoefficients(seven
1.91178600E+00 9.60267960E-03 -3.38387841E-06 5.38797240E-10 -3.19306807E-14
-1.00992136E+04 8.48241861E+00 5.14825732E+00 -1.37002410E-02 4.93749414E-05
-4.91952339E-08 1.70097299E-11 -1.02453222E+04 -4.63322726E+00 -8.97226656E+03
CH4 RRHO g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 B 16.04246 1
than the NRRAO2. Max Lst Sq Error Cp @ 6000. K 0.62%.
3
4
CH4 METHANE Same as the Anharmonic but calculated Using the RRHO method rather
74-82-8
2
CAS
identifier
valid
temperature
range
molecular
weight
comments
formation
enthalpy at
298K
species
name
high
temperature
coefficients
low
temperature
coefficients

Page83of113

coefficientseachforthehighandlowtemperaturebranches)andtheformationenthalpy
at298K(whichisalsonotincludedinCHEMKINformat).Allthecoefficientsandthe
enthalpyofformationarenormalizedwiththegasconstantR(cal/mol/K).Thelow
temperaturecoefficients(
)shouldbeusedfortemperaturesintherangeT
low
to1000K
andthehightemperaturecoefficients(
)shouldbeusedfortemperaturesintherange
1000KtoT
high
.Thecoefficientsarestoredinafixedformat(E15.0)asfollows:
where
istheformationenthalpyat298K.
Thenormalizedspecificheatisgivenby
/ =
1
+
2
+
3
2
+
4
3
+
5
4
.
Additionaldatabasecomments:
Anumberofspeciesinthedatabasehavealowertemperaturelimitof300K
whichis2degreesabovethereferencetemperature(298K)usedforformation
enthalpycalculation.ForthosespeciesMFIXrelaxesthelowerlimitforCp
calculationsto298Ktoenableheatofreactioncalculation.
seeread_database.f
Thedatabasereaderissetupsuchthatthedatabaseisreadonlyifnecessary.
ForadditionaldetailsseetheBurcatandRuscic(2005)reportlocatedinthe
thermo-chemicalsubdirectory,mfix/model/thermochemical/intro.pdf.

Ifyouincludethermochemicalpropertiesinmfix.dat,allkeywordsdefined
belowthelinethatstartswithTHERMODATAwillbeignored.
4


Page84of113

7.15. User-DefinedSubroutines
Theusermaymodifyany*.for*.incfileinMFIX.Tomodifyafile,firstcopyitfromthe
mfix/modeldirectoryintotherundirectory.Modifyonlythiscopyintherundirectory;do
NOTmodifytheoriginalfilesinmfix/model.Then,invokethe'shmake_mfix'command
fromtherundirectory.Themake_mfixmessageswillidentifythefilesfromtherun
directoryusedtocreatetheMFIXexecutable.Allthe(MFIXandnon-MFIX)*.incfiles
fromtherundirectorywillbeusedtocreatetheMFIXexecutable.OnlyMFIX*.ffiles
fromtherundirectorywillbeused,however.Non-MFIX*.ffilesintherundirectorywill
beignored.TousenewFortranfiles,includetheminoneoftheMFIX*.ffiles.
ThefollowingisalistofMFIXfilesthatareusuallymodifiedtoincludechemical
reactionsanduserdefinedscalars:
usr_rates.f Chemicalreactionrates.
transport_prop.f Transportproperties.
physical_prop.f Physicalproperties.
scalar_prop.f Propertiesandsourcetermsinscalartransport
equations.
usr_rates_des.f
[1]
DESchemicalreactionrates.
Thefollowingroutinesareusedforwritinguser-definedoutput:
write_usr0.f Calledonceduringtherun.Canbeusedforopening
user-definedfiles.
write_usr1.f CalledatintervalsdefinedbyUSR_DT.
Toactivatethecallstothefollowingthreeroutines,setcall_usr=.TRUE.inthedatafile:
usr0.f Asubroutinethatiscalledonceeveryrun,justbefore
thetime-loopbegins.
usr1.f Asubroutinethatiscalledonceeverytimestep.
usr2.f Asubroutinethatiscalledonceeveryiteration.
usr3.f Asubroutinethatiscalledonceeveryrun,afterthe
time-loopends.
usrnlst.inc Listofuser-definedkeywords.Thesemaybeusedto
enterdatathroughtheinputdatafilemfix.dat.

Page85of113

usr_init_namelist.f Initializeuser-definedkeywords.
usr_mod.f User-definedmodule.Include"Useusr"touseuser-
definedvariablesinthismodule.Ifallocatablearrays
aredefinedinthismodule,allocatetheminusr0.f.
usr0_des.f
[1]
AsubroutinecalledbeforeenteringtheDEStimeloop.
usr1_des.f
[1]
AsubroutinecalledeveryDEMtimestepafter
calculatingDESsourcetermsbutbeforesourceterms
areappliedtotheparticles.
usr2_des.f
[1]
AsubroutinecalledeveryDEStimestepaftersource
termsareappliedtotheparticles.
usr3_des.f
[1]
AsubroutinethatiscalledaftercompletingtheDES
timeloop.
usr4_des.f
[1]
ThissubroutineiscalledfromandIJKloopbefore
calculatingDEMreactionrates.Usedforcalculating
valuesthatareconstantwithinafluidcellneededfor
reactioncalculations(e.g.,SchmidtNumber).
[1]
DenotesfilescontainedintheDESsubfolder(mfix/model/des/).


Page86of113

DES User-defined subroutine call structure:

calculate DES
hydrodynamic and
energy source terms
call to
user1_des.f
update DES
variables
call to
user2_des.f
reacting
flow
calculate DES
reaction source terms
Loop over
fluid cells (IJK)
call to
user4_des.f
loop over particles
in fluid cell IJK
call to
user_rates_des.f
no
yes
DES Time Loop
Pass off from
continuum phase
model
call to
user0_des.f
Pass off to
continuum phase
model
call to
user3_des.f

Page87of113

7.16. ParallelizationControls
NODESI
[1]
I Numberofgridblocksinx-direction.
NODESJ
[1]
I Numberofgridblocksiny-direction.
NODESK
[1]
I Numberofgridblocksinz-direction.
MINIMIZE_DOTPROD
UCTS
[.FALSE.]
L ThedotproductscalculationsinBiCGStabare
minimizedandthisshouldonlyhaveimpacton
parallelruns
SOLVER_STATISTICS
[.FALSE.]
L Printoutadditionalstatisticsforparallelruns
DEBUG_RESID
[.TRUE.]
L Ifsettofalse,theresidualsaregroupedintofar
fewerglobalcollectivesandthisshouldonlyhave
impactonparallelruns
NODESI*NODESJ*NODESKmustbethesameasthenumberofprocessors
specifiedusingthempirun(orequivalentcommand).Otherwisethecodewillreturnwith
anerror.
Theparallelperformancedependsonseveralthingsandonehastoevaluatedifferent
optionsbeforechoosingtherightstrategyfortheproblemathand.Fore.g.iftheJ
directionisthestrongestcoupleddirection,thepreconditioningforthelinearsolverwill
bepoorifthereisdecompositioninthatdirection.However,sincedecomposinginall
thedirectionsreducestheprocessorgridsurfaceareatothevolume,the
communicationcostwillbelessforthesamecomputationalgrid.Thepreconditioners
arechosenwiththekeywordLEQ_PC.InadditiontoLINErelaxation,onecanchoose
theDIAGorNONEpreconditionersthatreducesinterprocessorcommunicationsbut
wouldincreasethenumberoflinearequationsolveriterations.TheDIAGandNONE
choicesforpreconditionersmaybeappropriateforallequationsexceptthecontinuity(or
pressureandvolumefractioncorrection)equations.Theparallelperformanceisgreatly
dependentonthechoicesstatedhere,andsometrialanerrormayberequiredto
determinetherightcombinationofdecompositiondirectionandthechoiceof
preconditionerstogetthebestperformanceinproductionruns.


Page88of113

7.17. MFIXExecutioninBatchQueueEnvironment
MFIXcanbeusedonsystemswherecodeexecutioniscontrolledthroughbatchqueue
submissionsysteminsteadofinteractiveorbackgroundjobtypemethodsshowninthe
previoussection.Usuallytheuserspecifiesthewallclocktimedurationofthejoband
batchqueuingsystemprioritizeincomingjobsbasedontheirresourceallocation
requests.InorderforMFIXtoterminatecleanlyattheendofthebatchjobsession,
severalkeywordsneedtobeenteredinmfix.dat.Cleanterminationinenvironments
withbatchqueueisimportantasthesystemmayterminatethebatchjobwhileMFIXis
writingout*.SPfiles,whichmaycorruptthefilesorcauselossofdata.
Forthispurpose,MFIXchecksifterminationcriteriaspecifiedbyuserisreachedornot
atthebeginningofeachtimestep.However,toavoidperformancebottlenecksonsmall
systemswheretheuserisrunningtheirjobswithoutabatchqueue,thisfeatureis
disabledbydefault.Inordertoenablethisfeaturethefollowingblockofcommands
needtobeenteredinmfix.dat.
SettingCHK_BATCH_END = .TRUE.inmfix.datwillenablethecheckingofthe
terminationcriteriaatthebeginningofeachtimestep.Intheaboveexample,theuser
hassetthetotalwallclocktimeforthedurationofthebatchsessionto1hour(thisis
specifiedinsecondsinmfix.dat)andabufferof300secondshasbeensetsothatMFIX
hassufficienttimetoterminatecleanlybywritingoutall*.SPand*.RESfilesbeforethe
batchsessionterminates.Thedurationofthebufferiscriticalforsimulationswithlarge
files.MFIXwillcheckifelapsed time >= (BATCH_WALLCLOCK TERM_BUFFER)
tostartcleantermination.
AnotherwaytogracefullyterminateMFIXassoonaspossibleistocreateanemptyfile
namedMFIX.STOP(filenamealluppercase)intheworkingdirectorywhereMFIXruns.
AtthebeginningofeachtimestepifMFIX.STOPfileisdetectedtoexist,thenMFIXwill
terminategracefullybysavingall*.SPand*.RES files.CHK_BATCHQ_ENDflag
mustbesetto.TRUE.inordertoactivatethisfeature.
OnLinuxplatforms,thefollowingcommandcouldbeusedtogeneratethegraceful
terminationtrigger:
touch MFIX.STOP

CHK_BATCHQ_END = .TRUE. ! Enable the clean termination feature
BATCH_WALLCLOCK = 3600.0 ! Specify the total wall clock duration
! of your job in seconds
TERM_BUFFER = 300.0 ! Specify a buffer time to start
! clean termination of MFIX


Page89of113

DONOTforgettoerasethefileonceMFIXterminates,otherwisenexttimeyourun
MFIXinthesamedirectoryitwillterminateimmediately.
rm -f -r ./MFIX.STOP

CHK_BATCHQ_END
[.FALSE.]
L Enablescleanterminationfeature.
BATCH_WALLCLOCK
[9000.0]
DP Totalwall-clockdurationofthejob,inseconds.
TERM_BUFFER
[180.0]
DP Buffertimewheninitiatingcleantermination,in
seconds.


Page90of113

7.18. DiscreteElementModel(DEM)
TheMFIX-DEMmaindocumentationfileistitled"Documentationofopen-sourceMFIX
DEMsoftwareforgas-solidsflows"byR.Garg,J.Galvin,T.Li,andS.Pannala.Itis
availableonlineathttps://mfix.netl.doe.gov/documentation/dem_doc_2012-1.pdf,orin
/mfix/docdirectory.
TheindicateddocumentservesastheuserguideforMFIX-DEManditincludespointers
totheDEMcodeandadiscussionontheassociatedtheory.

DISCRETE_ELEMENT
[.FALSE.]
L Usediscreteparticlemodelforsolids.Must
beTRUEtodoDEM.
DES_CONTINUUM_COUPLED
[.FALSE.]
L Couplegasandsolidsflowtogether.
DES_INTERP_ON
[.FALSE.]
L Useaninterpolationsuitetocalculatethe
dragforceoneachparticlebasedon
particlelocationratherthancellaverages.
DES_INTERP_MEAN_FIELDS
[.FALSE.]
L Useinterpolationtocomputedispersed
phaseaveragefieldssuchassolidsvolume
fraction,solidsvelocityfields.Iffalse,the
averagefieldsareobtainedbysimple
arithmeticaveraging.
[.TRUE.] Ifdragisinterpolated(i.e.,
DES_INTERP_ON=.TRUE.),thenitis
forcedtotrueforbackwardcompatibility.
IfMPPICorcut-cells(Cartesiangrid)are
used,thenitisforcedto.TRUE..
DES_INTG_METHOD
[EULER]
C Timesteppingscheme
EULER-FirstorderEulerscheme
ADAMSBASHFORTH-Secondorder
AdamsBashforthscheme.
DIMN
[UNDEFINED_I]
I Specifythedimensionofthesimulation:2
or3.IfNOK=.TRUE.,thenDIMNwill
automaticallybesetto2.

Page91of113

GENER_PART_CONFIG
[.FALSE.]
L Automaticallygenerateaninitialparticle
configuration(position)otherwiseuse
particleinput.dat.Alsorequiressetting
VOL_FRAC(M),D_P0(M),and
DES_EPS_XSTART,DES_EPS_YSTART,
andDES_EPS_ZSTART.Oncedefinedthis
featurewilldeterminethetotalnumberof
particlesinthesystemandtheirinitial
placement.Theparticleinput.datfileis
ignored.
VOL_FRAC(M)
[UNDEFINED]
DP Onlyrelevantwhen
GENER_PART_CONFIGisT.Volume
fractionofthesolidphaseMforgenerating
articlesinthespecifieddomain.
DES_EPS_XSTART
[UNDEFINED]
DP OnlyneededifGENER_PART_CONFIG.
Lengthofthedomaininthexdirection
whereinparticlesmaybeinitiallyplaced.
DES_EPS_YSTART
[UNDEFINED]
Lengthofthedomainintheydirection
DES_EPS_ZSTART
[UNDEFINED]
Lengthofthedomaininthezdirection
NFACTOR
[10.0]
I Onlyneededif
DES_CONTINUUM_COUPLED.Numberof
timesapureDEMsimulationisrunbefore
thecoupledDEMsimulationisstarted
(allowssettling).
TSUJI_DRAG
[.FALSE.]
L UseTsujisdragcorrelation.This
correlationisonlyrelevantwheninvoking
SyamlalandO'Briendragmodel.
PARTICLES
[UNDEFINED_I]
I Totalnumberofparticles.
PARTICLES_FACTOR
[1.2]
DP Expandthesizeoftheparticlearraysbyan
arbitraryfactor(multipleofthenumberof
particles).

Page92of113

PVEL_MEAN
[0.0]
DP Assigninitialparticlevelocitiesfroma
Gaussiandistributionwiththespecified
mean.OnlyrelevantifPVEL_STDEVisnot
zero.Ifused,theassignedvelocitieswill
overrideanyotherinitialsettings.
PVEL_STDEV
[0.0]
DP Ifnotzero,thenassigninitialparticle
velocitiesfromaGaussiandistributionwith
thespecifiedstandarddeviation.Usedwith
PVEL_MEAN.Ifused,theassigned
velocitieswilloverrideanyotherinitial
settings.

BoundaryConditionsRelatedKeywordsforDEM
WALLDTSPLIT
[.FALSE.]
L Treatwallinteractionasatwo-particle
interactionbutaccountingforthewall
properties.MustbeTRUEforDEM.
DES_PERIODIC_WALLS
[.FALSE.]
L Periodicwallboundaryconditionisimposed
onanypairofwalls.
DES_PERIODIC_WALLS_X
[.FALSE.]
L Directionofperiodicity:X.
DES_PERIODIC_WALLS_Y
[.FALSE.]
L Directionofperiodicity:Y.
DES_PERIODIC_WALLS_Z
[.FALSE.]
L Directionofperiodicity:Z.


Page93of113

DESNeighborSearchRelatedflagsneededinDEMmodel
DES_NEIGHBOR_SEARCH
[1]
I Neighborsearchalgorithm.1=N-square;
2=quadtree(for2Donly);3=octree(for
3Donly);4=gridbased.Options2and3
havenotbeenrecentlytested.Usethem
atyourownrisk.
NEIGHBOR_SEARCH_N
[25]
I Maximumnumberofstepsthrougha
DEMloopbeforeaneighborsearchwill
beperformed.(Searchmaybecalled
earlier).
MN
[10]
I Maximumnumberofneighborsper
particle.
QLM
[1]
I Numberoflevelstotraverseupto
moveaparticletoitsnewquad.Only
neededwhenusingoctreeorquadtree
basedneighborsearch.
QLN
[1]
I Numberoflevelstotraverseupto
performparticleneighborsearch.Only
neededwhenusingoctreeorquadtree
basedneighborsearch.
INIT_QUAD_COUNT
[UNDEFINEDI]
I Counttoinitializequadtreeoroctree.
Onlyneededwhenusingoctreeor
quadtreebasedneighborsearch.
MQUAD_FACTOR
[1.1]
DP Factortocreatequadtreeoroctree
arraysbasedonthenumberofparticles.
Onlyneededwhenusingoctreeor
quadtreebasedneighborsearch.
NEIGHBOR_SEARCH_RAD_RATIO
[1.0]
DP Ratioofthedistance(imaginarysphere
radius)toparticleradiusthatisallowed
beforeaneighborsearchisperformed.
FACTOR_RLM
[1.2]
DP Effectivelyincreasetheradiusofa
particle(multipleofthesumofparticle
radii)fordetectingneighborcontacts
whenusinggridbasedneighborsearch
orn-squaresearchmethods.


Page94of113

Particle-Particle and Particle-Wall Contact Parameters for soft-spring
collisionmodelinDEM

DES_COLL_MODEL
[UNDEFINED_C]
C Collisionmodelforthesoft-sphere
approach.Bydefault,thelinearspring-
dashpot(LSD)modelisused(i.e.,leave
DES_COLL_MODELundefinedforLSD
model).Othermodelsinclude:HERTZIAN.
Allmodelsrequirespecifyingthefollowing
parameters:DES_EN_INPUT,
DES_EN_WALL_INPUT,MEW,and
MEW_W.Thedefault(LSD)model
requires:KN,KN_W,KT_FAC,KTW_FAC,
DES_ETAT_FAC,&DES_ETAT_W_FAC.
TheHERTZIANmodelrequires:
DES_ET_INPUT,DES_ET_WALL_INPUT,
E_YOUNG,EW_YOUNG,V_POISSON,&
VW_POISSON.
DES_EN_INPUT
[UNDEFINED]
DP Thenormalrestitutioncoefficientfor
interparticlecollisionsthatisusedto
determinetheinter-particlenormaldamping
factor.Valuesarestoredasaone
dimensionalarray(seeMFIX-DEMdoc).So
ifMAX=3,then6valuesareneeded,which
aredefinedasfollows:e
n11
e
n12
e
n13
e
n22
e
n23
e
n33
.
DES_ET_INPUT
[UNDEFINED]
DP Tangentialrestitutioncoefficientfor
interparticlecollisions.Valuesarestoredas
aonedimensionalarray.Onlyneeded
whenusingtheHertziancollisionmodel.
DES_EN_WALL_INPUT
[UNDEFINED]
DP Normalrestitutioncoefficientforparticle
wallcollisionsthatisusedtodeterminethe
particle-wallnormaldampingfactor(see
cfassign.ffordetails).Valuesarestoredas
aonedimensionalarray.So,ifMMAX=3,
then3valuesareneeded,whichare
definedasfollows:e
nw1
e
nw2
e
nw3
.

Page95of113

DES_ET_WALL_INPUT
[UNDEFINED]
DP Tangentialrestitutioncoefficientforparticle
wallcollisions.Valuesarestoredasaone
dimensionalarray.Onlyneededwhenusing
theHertziancollisionmodel.
KN
[UNDEFINED]
DP Normalspringconstantforinter-particle
collisions.Valuesarestoredasaone
dimensionalarray.Neededwhenusingthe
default(LSD)collisionmodel.
KT_FAC
[2/7]
DP Ratioofthetangentialspringconstantto
normalspringconstantforinter-particle
collisions.Useittospecifythetangential
springconstantforparticle-particle
collisionsasKT_FAC*KN.Neededwhen
usingthedefault(LSD)collisionmodel.
DES_ETAT_FAC
[0.5]
DP Ratioofthetangentialdampingfactortothe
normaldampingfactorforinter-particle
collisions.Neededwhenusingthedefault
(LSD)collisionmodel.
KN_W
[UNDEFINED]
DP Normalspringconstantforparticle-wall
KT_W_FAC
[2/7]
DP Ratioofthetangentialspringconstantto
normalspringconstantforparticle-wall
collisions.Useittospecifythetangential
springconstantforparticle-wallcollisionsas
KT_W_FAC*KN_W.Neededwhenusing
thedefault(LSD)collisionmodel.
DES_ETAT_W_FAC
[0.5]
DP Ratioofthetangentialdampingfactortothe
normaldampingfactorforparticlewall
MEW
[UNDEFINED]
DP Particlefrictioncoefficient.
MEW_W
[UNDEFINED]
DP Particle-wallfrictioncoefficient.

Page96of113

E_YOUNG
[UNDEFINED]
DP Youngsmodulusforthesolidphase.Only
neededwhenusingtheHertziancollision
model.
V_POISSON
[UNDEFINED]
DP Poissonratioforthesolidphase.Only
neededwhenusingtheHertziancollision
model.
EW_YOUNG
[UNDEFINED]
DP Youngsmodulusforthewall.Onlyneeded
VW_POISSON
[UNDEFINED]
DP Poissonratioforthewall.Onlyneeded
DESOutputAndRestartControl
DEBUG_DES
[.FALSE.]
L PrintoutadditionalinformationfromDEMmodel.
PRINT_DES_DATA
[.FALSE.]
L PrintDEMoutputtofiles.
DES_RES_DT
[UNDEFINED]
DP IfPRINT_DES_DATA,thisisthefrequencyatwhich
DES.RESand.RESfileswillbewritten.Thisonly
appliestopuregranularsimulations,otherwisefor
coupledsimulationtherestartfrequencyiscontrolled
byRESDT.
DES_SPX_DT
[UNDEFINED]
DP IFPRINT_DES_DATA,thisisthefrequencyatwhich
DEMdatawillbewritten.Thisonlyappliestopure
granularsimulations,otherwiseforcoupled
simulationtheoutputfrequencyiscontrolledby
SPX_DT(1).
DEM_OUTPUT_TYPE
[UNDEFINED_C]
C Ifundefinedthedefaultvtpfilesarewritten.Other
optionsinclude:TECPLOT.Iftecplotisspecified
thenseveral.datfilesarewrittenincluding
DES_DATA.dat&AVG_EPS.dat.See
write_des_data.ffordetails.

Page97of113

DEMMassInlet/OutletSpecifications:
DEMmassinletoroutlet(bc)arespecifiedoverflowplanesor2Dsurfacesthatare
normaltooneofthecoordinatedirectionsandcoincidewithafaceofthescalarcontrol-
volume.Thevaluesforoneofthethreepairsofcoordinatesareequal.Thesurfaceis
definedbytheconstantcoordinatesofeachofthefouredgesandthetwoequalvalues
forthedirectionnormaltotheface.Thesearespecifiedwithphysicalcoordinates.A
flowplanemusthaveawallcell(oranoutsideboundary)ononesideandaflowcellon
theotherside
Foramassinflowboundarythediscretesolidsflowratesarespecifiedasthevolumetric
ormassflowrates.Thephase-Mflowratesareconvertedtoanequivalentnumberof
phase-mdiscreteparticlesenterthesystem.Auniforminletvelocityisthenselected
thatminimizestheerrorbetweenthespecifiedbulkdensityvaluesandthecalculated
bulkdensityvalues.FordetailsseeMusseretal.,Developmentofadiscretemass
inflowboundaryconditionforMFIX,JournalofSystemics,CyberneticsandInformatics
(JSCI),Volume9,Number1,2011,pg94-98.
MAX_PIS
[UNDEFINED_I]
I Maximumnumberofparticlesthat
mayexistwithinasimulation.This
quantityisusedforcalculatingthe
sizeofarraysforallocation.
DES_BC_X_w(bc)
[UNDEFINED]
DP xcoordinateofthewestface
DES_BC_X_e(bc)
[UNDEFINED]
DP xcoordinateoftheeastface
DES_BC_Y_s(bc)
[UNDEFINED]
DP ycoordinateofthesouthface
DES_BC_Y_n(bc)
[UNDEFINED]
DP ycoordinateofthenorthface
DES_BC_Z_b(bc)
[UNDEFINED]
DP zcoordinateofthebottomface
DES_BC_Z_t(bc)
[UNDEFINED]
DP zcoordinateofthetopface

Page98of113

DES_BC_TYPE(bc)
[UNDEFINED_C]
C Typeofboundary:
MASS_INFLOWorMI Massinflowratesfordiscretesolids
phasesarespecifiedattheboundary.
MASS_OUTFLOWorMO Thisdesignatesthespecifiedregion
asadiscretemassoutflowwherein
discreteparticlesmayexitthe
system.Onceaparticlecenterhas
crossedthemassoutflowplaneitwill
continueonthattrajectoryuntilit
movesfullyoutofthedomain.
DES_BC_VOLFLOW_s(bc,m)
[UNDEFINED]
DP Volumetricflowrateofdiscretesolids
phaseMthroughthemassinlet
boundary.
DES_BC_MASSFLOW_s(bc,m)
[UNDEFINED]
DP Massflowrateofdiscretesolids
phaseMthroughthemassinlet
boundary.
DES_ROP_s(bc,m)
[UNDEFINED]
DP Macroscopicbulkdensityofdiscrete
solidsphasesattheBCplane.
FORCE_ORD_BC
[.FALSE.]
L Logicaltoforcetheinlettooperate
withanorderedboundarycondition.
Thismaybeusefulduringlong
simulationsoriftheinletappearsto
betakingalongtimetorandomly
placeparticles.
DES_BC_T_s(bc)
[UNDEFINED]
DP Temperatureofincomingparticles.
DES_BC_X_s(bc,m,n)
[UNDEFINED]
DP Massfractionofsolidsphasem
speciesnforincomingparticles.
DEMInitialConditions:
Eachinitialcondition(IC)isspecifiedoverarectangularregionthatcorrespondstothe
scalarnumericalgrid.Theseare3Dregions:X_wX_e,Y_sY_n,andZ_tZ_b.Initial
conditionregionsareusedtospecifyparticleproperties.TheDEMinitialconditionsare
onlyrelevantwhensolvingDEMenergyand/orspeciesequations(seebelowforDEM
energyandreactivechemistryrelatedkeywords).

Page99of113

DES_IC_X_w(ic)
[UNDEFINED]
DP xcoordinateofthewestface
DES_IC_X_e(ic)
[UNDEFINED]
DP xcoordinateoftheeastface
DES_IC_Y_s(ic)
[UNDEFINED]
DP ycoordinateofthesouthface
DES_IC_Y_n(ic)
[UNDEFINED]
DP ycoordinateofthenorthface
DES_IC_Z_b(ic)
[UNDEFINED]
DP zcoordinateofthebottomface
DES_IC_Z_t(ic)
[UNDEFINED]
DP zcoordinateofthetopface
DEMEnergyEquations:
DES_ENERGY_EQ
[.FALSE.]
L SolveenergyequationsforDEM.
DES_CONV_EQ
[.TRUE.]
L Includeparticle-gasconvectioninDEM
heattransfermodel.
DES_COND_EQ
[.TRUE.]
L Includeparticle-particleconductionin
DEMheattransfermodel.
DES_COND_EQ_PP
[.TRUE.]
L Includeparticle-particlecontact
conductioninDEMheattransfermodel.
(RequiresDES_COND_EQsettotrue.)
DES_COND_EQ_PFP
[.TRUE.]
L Includeparticle-fluid-particleconduction
inDEMheattransfermodel.(Requires
DES_COND_EQsettotrue.)
DES_RADI_EQ L Includeparticle--particleradiationinDEM
heattransfermodel.

Page100of113

[.TRUE.]
DES_CONV_CORR
[RANZ_1952]
C SpecifytheNusseltnumbercorrelation
usedforparticle-gasconvection.(Only
RANZ_1952ispresentlyincluded.)
FLPC
[1.0/5.0]
DP Fluidlensproportionconstantusedto
calculatetheradiusofthefluidlensthat
surroundsaparticle.Usedintheparticle-
fluid-particleconductionmodel.
DES_K_s0(m)
[UNDEFINED]
DP Specifiedconstantsolidsthermal
conductivityofsolidsphasem.
DES_C_ps0(m)
[UNDEFINED]
DP Specifiedconstantsolidsspecificheatof
solidsphasem.
DES_Em(m)
[UNDEFINED]
DP Emissivityofsolidsphasem.
DES_MIN_COND_DIST
[UNDEFINED]
DP Minimumseparationdistancebetween
thesurfacesoftwocontactingparticles.
DEMReactiveChemistryModel:
KeywordsforspecifyingDEMreactionsarelistedbelow.Acompletedescriptionof
specifyingchemicalreactionsisprovidedinSection6.12.
DES_SPECIES_EQ(m)
[.FALSE.]
L Solvethespeciesequationsforsolids
phasem.
DES_NMAX_s(m)
[UNDEFINED_I]
I Numberofspeciescomprisingsolids
phasem.
DES_SPECIES_s
[UNDEFINED_C]
C Name of solids phase m, species n as it
appears in the materials database
DES_SPECIES_ALIAS_s(m,n)
[UNDEFINED_C]
C
Userdefinednameofsolidsphasem,
speciesn
REACTION_MODEL
[VARIABLE_DENSITY]
C Reactionmodelusedtocalculatethe
effectsofagas-solidsreactionona

Page101of113

particle.
VARIABLE_DENSITY Constantparticlediameter.Particle
diameterchangestoaccommodatea
loss/gaininmass.
SHRINKING_PARTICLE Constantparticledensity.Particles
diameterchangestoaccommodatea
loss/gasinmass.
DEMContinuumHybridModel:
Listedbelowarethekeywordsneededtoinvokeahybridschemewhereinsolidsinthe
samesystemcanbesimultaneouslymodeledusingtheDiscreteElementand
ContinuumModels.Notethatanyandallparameters/quantitiesthatareneededfor
runningastandard,stand-alonecontinuummodelordiscreteelementmodelarestill
required.However,differentvariablesareusedtospecifythenumberofdiscretesolids
phases,theirdiameteranddensity.Atthistimeallofthediscreteandcontinuumsolids
phasesinteractviaasolids-solidsdragliketermadaptedfromD.Gera,M.Syamlal,T.J.
O'Brien,Hydrodynamicsofparticlesegregationinfluidizedbeds,InternationalJournal
ofMultiphaseFlow,v30,2004,p419-428.Thistermhasseveralparametersthatmay
becontrolledincludingthecoefficientoffriction(C_F)andthe
SEGREGATION_SLOPE_COEFFICIENT,whicharediscussedinthePhysical
Parameterssection.
DES_CONTINUUM_HYBRID
[.FALSE.]
L Invokethehybridscheme.
DES_MMAX
[UNDEFINED_I]
I Numberofdiscretesolidsphasem.
DES_D_P0(m)
[UNDEFINED]
DP Particle diameter associated with
discrete solids phase m
DES_RO_S(m)
[UNDEFINED]
DP
Particledensityassociatedwithdiscrete
solidsphasem

Page102of113

DESclusterdetection
Datadescribingdiscreteparticlesclusterscanbegatheredbyspecifyingthefollowing
keywords.

DES_CALC_CLUSTER
[.FALSE.]
I Runtimelogicaltoinvokeclusterdetection
CLUSTER_LENGTH_CUTOFF
[UNDEFINED]
C
Minimumdistancebetweenparticlessurfaces
forthemtobeconsideredmembersofthe
samecluster.
Additionalclusterdetectionconsiderations:
Thedetectionalgorithmistimeconsumingandwillincreasesimulationruntime.
Onlyclusterswith3ormoreparticlesaretracked.
Thealgorithmisinvokedatthesamefrequencyasdes_spx_dtforpureDEM
simulationsandspx_dt(1)forcoupledDEMsimulations.
Theclustersize(i.e.,numberofparticlescomprisingthecluster),volumefraction,
ReynoldsNumber,slipvelocity,anddiameterarerecordedinclusterInfo.datfile.
ClusterinformationiscollectedandprocessedbyPRINT_CLUSTERSlocatedin
model/des/des_cluster_mod.f.Thisinformationisreportedforcluster
sizesoffourormore.
ClustersizeisrecordedintheDEMoutputfiles(*.vtp).
InsettingCLUSTER_LENGTH_CUTOFF,theusershouldconsiderthecutoff
distanceimposedbyneighbordetectionviathekeywordfactor_RLM.


Page103of113

7.19. MPPICmodel:
TheMFIX-DEMmaindocumentationfileistitled"Documentationofopen-sourceMFIX
PICsoftwareforgas-solidsflows"byR.GargandJ.F.Dietiker.Itisavailableonlineat
https://mfix.netl.doe.gov/documentation/mfix_pic_doc.pdf,orin/mfix/docdirectory.
TheindicateddocumentservesasthetheoryguidefortheMPPICmodel
implementationdetailsinMFIXcode.TheMFIXcodewithMPPICmodelisreferredto
asMFIX-PICintheindicateddocumentandhereinafter.Abriefdiscussiononsettingup
ofinputfileforMPPICmodelassumesreadersfamiliaritywiththeMPPIC
documentation.
TheMPPICmodelisinvokedbysettingMPPICflagtoTRUEinconjunctionwith
DISCRETE_ELEMENTsettoTRUE.TheinitialconditionsfortheMPPICmodelare
specifiedinthesamewayascontinuummodel.Itisnotedthatthisisadeparturefrom
theDEMmodelinMFIXwheretheinitialconditionforsolidphasewasspecifiedby
specialDEMrelatedflags.Althoughthephysicalregionwheretheparcelsareseededis
specifiedbythesameflagsasthoseusedincontinuummodelsetup,thereisstillneed
tospecifythenumberofparcelspercellandtheirstatisticalweights.Therearetwo
methodstospecifytheinitialseedingofparcels.Inbothmethods,theuserfirstdefines
thephysicalregionwheretheinitialsolidswillbeseeded.Asdiscussedearlier,thisis
donebythesameflagsthatareusedincontinuumrepresentationofdispersedphase.
Inthefirstmethod,theuserspecifiesthenumberofparcelspercellbythesettingthe
flagCONSTANTNPCtoTRUEandspecifyingnumberofparcelspercellforeach
phasebythearrayNPC_PIC.Inthiscase,theuserdefinednumberofparcelspercell
arerandomlyseededintheinitialphysicalregionspecifiedbyuser.Thestatistical
weightisassignedtoparcelssuchthatthesolidvolumefractionimpliedbyparcels
equalstheuserdefinedsolidvolumefraction(seetheMPPICdocumentation).
Inthesecondmethod,thestatisticalweightofparcelsisfixedbysettingtheflag
CONSTANTWTtoTRUEalongwithspecifyingthestatisticalweightofparcels
belongingtoeachphasebythearraySTATWT_PIC.Thenumberofparcelspercellis
computedbythecodesuchthatthesolidvolumefractionimpliedbyparcelsequalsthe
userdefinedsolidvolumefraction.
ThecurrentimplementationofMPPICmodelalsohasthefrictionalstressmodel
implementationoutlinedinSniders[1]paper.Thisisbasedonourbestunderstanding
ofthemodelfromthepaper.Thismodeldoesnotsimulateverystably.
TheminimumgasvoidageatmaximumpackingbeyondwhichtheMPPICfrictional
stressmodelgetsinvokedisstilldefinedbytheflagEP_STARthatisgenerallyusedin
continuumrepresentation.
NotethatMPPICmodelhasnotbeentestedwithMPImodules.Ithas
onlybeentestedinserialcompilationmode.Itwillworkwithcut-cell
modulesinMFIX,butthereneedstobeworkdonetoensureconservative
couplingbetweenthetwophases.

Page104of113

BelowisthedescriptionofMPPICmodelrelatedflagsneededtosetupMFIXinputfile.
MPPIC
[.FALSE.]
L UsetheMPPICparcelbased
representationfordispersedphase.
MPPIC_CONSTANTNPC
[.TRUE.]
L Asetnumber(NPC_PIC)ofparcelsper
cellareinitiallyrandomlyseeded.
Statisticalweightiscomputedbythe
code.
MPPIC_CONSTANTWT
[.TRUE.]
L Initiallyparcelsarerandomlyseededwith
userdefinedstatisticalweight
(STATWT_PIC).Thenumberofparcels
percelliscomputedbythecode.
NPC_PIC
[UNDEFINED]
I Desirednumberofparcelspercellwhen
MPPIC_CONSTANTNPCistrue.
STATWT_PIC
[UNDEFINED]
DP Desiredstatisticalweightofparcelswhen
MPPIC_CONSTANTWTistrue.
MPPIC_COEFF_EN1
[UNDEFINED]
DP Firstfrictionalcoefficientofrestitution
(seetheMPPICmodeltheoryguide).
MPPIC_COEFF_EN2
[UNDEFINED]
DP Secondfrictionalcoefficientofrestitution
(seetheMPPICmodeltheoryguide).
MPPIC_COEFF_EN_WALL
[UNDEFINED]
DP Normalcoefficientoffrictionforparcel-
wallcollisioninMPPICmodel
MPPIC_GRAV_TREATMENT
[TRUE]
L Toturnonthespecialcaseinfrictional
modelwhentheimpulsevelocitys
directioniscollinearwithgravity(seethe
MPPICmodeltheoryguide).
MPPIC_DRAG_IMPLICIT
[.FALSE.]
L Forimplicittreatmentofthedragforce
terminparcelgoverningequations.
CFL_PIC
[0.1]
DP CFLnumberusedtodecidemaximum
timestepsizeforparcelsevolution
equations.

Page105of113

BC_APPLY_TO_MPPIC
[.TRUE.]
L Specialflagtoturnoffapressureoutlet
boundaryconditionspecificallyonthe
solidsphase.Forexample,ifpressure
outletBCisselectedbuttheuserdoes
notwantthesolidstoleavethesystem,
thensetthisflagto.FALSE.
MPPIC_SOLID_STRESS_SNIDER
[.FALSE.]
L TurnonSnidersversionoffrictional
model.Doesnotrunverystably.
PSFAC_FRIC_PIC
[100]
DP Psterminthefrictionalstressmodelof
Snider
FRIC_EXP_PIC
[2.5]
DP Betaterminthefrictionalstressmodelof
Snider
FRIC_NON_SING_FAC
[1E-07]
DP Non-singularityterm(epsilon)inthe
frictionalstressmodelofSnider


Page106of113

7.20. DirectQuadratureMethodofMoments(DQMOM)

CALL_DQMOM
[.FALSE.]
L Variabletodecideifthepopulationbalance
equationsaresolved.
DonotinvokeDQMOM
NSCALAR
[0]
I Numberofsolidphasestosolvethepopulation
balanceequations.
AGGREGATION_EFF
[0.0]
DP Success-factorforaggregation.
BREAKAGE_EFF
[0.0]
DP Success-factorforbreakage.
ExampleusingDQMOM
Theexamplecaseisafluidizedbedsimulationwithtwosolidphases;eachhasitsown
particlesize.Inthecode,thepopulationbalanceequationisturnedon.Ifaggregation
dominates,theaverageparticlesizewillincrease.Ifbreakagedominates,theaverage
particlesizewilldecrease.TheusercanturnoffDQMOMbysetCall_DQMOM
=.FALSE..TheODEsolverforthescalarintheMFIXcodesolvesthepopulation
balanceequation,soNscalarhastobesetasthenumberofsolidphases.Theinitial
valuesforthescalararesetastheinitialparticlediameter.Theaggregationand
breakagekernelfromkinetictheoryisused.Thesuccessfactorofaggregationand
breakagecanbechangedbysettingdifferentvaluesforAggregation_effand
Breakage_eff.Anexamplemfix.datfileisincluded.


Page107of113

7.21. QuadratureMethodofMoments(QMOM)
Pleaserefertothefollowingdocumentforabriefdescriptionoftheimplementationand
utilizationofthequadraturemethodofmoments(QMOM):A.Passalacqua,andR.O.
Fox,Documentationofopen-sourceMFIX-QMOMsoftwareforgas-solidsflows,
availablefromhttps://mfix.netl.doe.gov/documentation/qmomkdoc_2012-1.pdf
7.22. CohesionModelinDEM
Cohesiveinterparticleforcesrepresentanadditiontothediscrete-particlesimulation.
Therawcodeforthisadditionwaslocatedinthemfix/model/cohesiondirectory.These
forcescanbeimplementedusingbothasquare-wellmodelandaHamakervander
Waalsmodel.Cohesiveforcesareturned-onbysettingthelogicalvariable
USE_COHESIONequaltotrueinthemfix.datfile.
Square-Wellmodel
Thenatureofthesquare-wellmodelisdeterminedbythewellwidth(r
outer
)andthewell
depth(D).Bothoftheseparametersarespecifiedinthemfix.datfile.Furthermore,the
simulationissetuptouseaseparatesetofsquare-wellparameterswithparticle-particle
interactionsandparticle-wallinteractions.Generally,thewelldepthissettobetwiceas
largeforparticle-wallinteractionstobeconsistentwiththeincreasedsurfacecontact
thatwouldexistinsuchinteractions.
Withinthesquarewellmodel,cohesiveinteractionsareimplementedasinstantaneous
momentumimpulses(J
*
)resultinginachangeinparticlevelocityasshownbelow:
,* ij * pre , i post , i
J m m k v v

= (1)
wheremistheparticlemass,
pre , i
v
isthepre-interactionvelocity,
post , i
v
isthepost-
interactionvelocityand
,* ij
k
istheunitvectorconnectingtheparticlecenters.This
treatmentleadstothreetypesofcohesiveinteractionsinthesquare-wellmodel:
approachingcohesiveinteractions,escapingcohesiveinteractionsandcapture
cohesiveinteractions.Themomentumimpulseduringeachoftheseinteractionscanbe
calculatedbysolvingthemomentumbalancealongwiththestipulationthatthetotal
kineticenergyofthetwo-particlesystemchangesbythedepthofthesquarewell(D).
Thistreatmentleadstothefollowingexpressionsforthemomentumimpulseineach
typeofinteraction:
( )

+ =
2
1 1
4
2
a , ij , ij a , ij , ij app , coh
v k
m
D
v k
m
J

(2)

Page108of113

( )

+ =
m
D m
J
c , ij , ij c , ij , ij esc , coh
4
2
2
3 3
v k v k

(3)
( )
c , ij , ij cap , coh
v k m J

=
3
(4)
Becausecohesiveinteractionsareimplementedonlyonceonapproachandonceasthe
particlesdepart,theidentificationofasquare-wellinteractioncannotbedonesimply
usingtheseparationdistance.Specialbook-keepingisemployedtoensurethatsquare-
wellcohesiveinteractionsareimplementedonlyduringthetimestepwhenthewell-
widthsfirstbecomeoverlappedforapproachinginteractionsandwhentheyfirstbecome
un-overlappedfordepartinginteractions.Thisbook-keepinginvolvesrecordingalistof
linksforeachparticle.Twoparticlesareconsideredlinkedistheirseparationdistance
islessthanthewidthoftheirsquare-wells(thesquare-wellsoverlap).Thelistoflinksis
updatedateverycohesiveinteraction.Cohesivesquare-wellinteractionsare
recognizedusingboththelistoflinksandtheparticleseparationdistanceateach.For
example,anapproachingcohesiveinteractionisonlyimplementediftwoparticles
overlaptheirsquare-wells,yettheyarenotontheirrespectivelistoflinks.Theparticles
willbeaddedtoeachlistduringtheinteractionandatthenexttimestep,theymaystill
haveoverlappedsquare-wells,butaninteractionwillnotbeimplementedbecausethey
particlesarealreadyontheirrespectivelistoflinks.Asimilaralgorithmisusedto
identifydepartinginteractions.
Hamakermodel
The Hamaker model for van der Waals forces predicts the cohesive force between
equal-sized,sphericalparticlesaccordingtothefollowingequation[1]:
2
12H
Ar
F
inner
vdW
= (5)
where
inner
r istheparticleradius;AistheHamakerconstant,whichisspecifictoagiven
materialandhastypicalvaluesontheorderof10
-20
J;and H istheminimumsurface-to-
surfaceseparationdistancebetweentwoparticlesiandj:
( ) ( )
inner j i j i
r y y x x H 2
2 2
+ = (6)
Thecorrespondingcohesiveforcebetweenasphericalparticleandaflatwallis[1]:
2
6H
r A
F
inner wall
wall , vdW
= (7)
Forbothoftheseexpressions,thecohesiveforceapproachesinfinityastheseparation
distance approaches zero. This singularity incurred at particle contact is avoided by

Page109of113

introducingacutoffdistance,
cut
H .Forseparationdistancesbelowthiscutoffdistance,
theinterparticlecohesiveforceisgivenbyasurfaceadhesionforce(
ad
F )model[2].

inner ad
r F 2 = (8)
where is a constant surface energy per unit area. The contact surface energy is
calculatedatthebeginningofeachsimulationbasedonthespecifiedHamakerconstant
and cutoff distance toensurethat the force is continuous at the cutoffdistance. Thus,
thecohesiveforceismaintainedataconstantvalueforanyseparationdistances(based
on equation 6) below the minimum cutoff distance, which includes any negative
separationdistancesthatoccurduringactualparticlecontact.
CohesiveInteractionSearch
Cohesiveinteractionsareidentifiedusingamethodseparatefromthefunctionsusedto
identifyparticlecontactsinthediscrete-particlemodel.Thesimulationdomainis
dividedupintosearchgridsinordertoreducethenumberofparticlesthatmustbe
checkedforinteractionsbyeachparticle.Thesearchgridismadeupofseveraluniform
boxesthataredefinedtobeatleastaswideasthelargestlength-scaleinthecohesive
forces.Inthisway,particlesareonlycheckedagainstotherparticlesintheirboxand
adjacentboxes.Thesizeofthesearchboxesensuresthataparticlecouldnothavean
interactionwithparticlesthatarelocatedinboxesoutsidetheadjacentboxes.The
arraysrecordingtheindicesofthesearchboxforeachparticleareupdatedateachtime
step(update_search_grids.f).NotethatthevanderWaalsmodelusesthesamesearch
algorithmasforDEMcollisionsandisfullyparallelizedunlikethesquare-wellmodel.
CohesionVariables

MASTER_WELL_DEPTH
[UNDEFINED]
DP Square-welldepthreadinfrom
mfix.datforsimulationsthatuse
samewelldepthforallparticle-
particleinteractions.
MASTER_WALL_WELL_DEPTH
[UNDEFINED]
DP Square-welldepthforparticle-wall
interactionsreadinfrommfix.datfor
simulationsthatusesamewellwidth
forallparticle-wallinteractions.
RADIUS_RATIO
[UNDEFINED]
DP
Ratioofsquare-wellwidthtoparticle
radius.
WALL_RADIUS_RATIO DP
Ratioofwallsquare-welldepthto

Page110of113

[UNDEFINED] particleradius.
USE_COHESION
[.FALSE.]
L Switchtoturncohesiononandoff.
SQUARE_WELL
[.FALSE.]
L Switchtoturnsquarewellonandoff.
COHESION_DEBUG
[UNDEFINED_I]
I Flagtoturnonoutputlinesfor
debuggingcohesivesimulation.
VAN_DER_WAALS
[.FALSE.]
L FlagtoturnontheuseHamakervan
derWaalsforces.
HAMAKER_CONSTANT
[UNDEFINED]
DP Hamakerconstantusedforparticle-
particleinteractions
VDW_INNER_CUTOFF
[UNDEFINED]
DP Minimumseparationdistancebelow
whichvanderWaalsforcesare
calculatedusingasurfaceadhesion
model.
VDW_OUTER_CUTOFF
[UNDEFINED]
DP Maximumseparationdistanceabove
whichvanderWaalsforcesarenot
implemented.
WALL_HAMAKER_CONSTANT
[UNDEFINED]
DP Hamakerconstantusedinparticle-
wallinteractions.
WALL_VDW_INNER_CUTOFF
[UNDEFINED]
DP Minimumseparationdistancebelow
whichvanderWaalsforcesare
calculatedusingasurfaceadhesion
model(particle-wallinteractions).
WALL_VDW_OUTER_CUTOFF
[UNDEFINED]
DP Maximumseparationdistanceabove
whichvanderWaalsforcesarenot
implemented(particle-wall
interactions).
ASPERITIES
[0.0]
DP Meanradiusofsurfaceasperitiesthat
influencethecohesiveforcefollowing
amodelbyRumpf(1990).

Page111of113

7.23. Cartesiangrid
A new capability, called Cartesian grid cut-cell technique has been implemented in
MFIX, which allows the definition of curvedor sloping boundaries, instead of the usual
stair-steprepresentation.Computationalcellsaretruncatedatthewalltoconformtothe
shape of the boundaries. When a face is truncated, the velocity node is moved to the
centeroftheface.Thecelltruncationintroducesanadditionalface,calledthecutface.
Face surface areas and cell volumes are updated based on the shape of the cut cell.
Thecontributionofthenewcutfaceisaddedtothecomputation.Thedatacanbesaved
inavtkfileforpost-processingpurpose.
AdetaileduserguidenamedCartesian_grid_user_guide.pdfislocatedinmfix/doc
directory.ItshouldbereadpriortoutilizingtheCartesiangridoptiontogetfamiliarwith
thistechnique,andassociatedkeywords.Thisfileisalsoavailableonlineat
https://mfix.netl.doe.gov/documentation/Cartesian_grid_user_guide.pdf.


Page112of113

8. Mailinglists
SeveralmailinglistsareavailabletocommunicateamongMFIXusersanddevelopers.
When your subscription to MFIX is accepted, you are automatically added to the mfix-
news mailing list, where important announcements about MFIX are shared with the
MFIXcommunity.
Themostwidelyusedmailinglistismfix-help,whichallowsuserstopostquestionsand
eventuallyhelpotheruserswithsimilarissues.
The mailing list home page is located at https://mfix.netl.doe.gov/sympa. Click on the

List of lists tab to view all available mailing lists. Most of them have a very low
bandwidth,andmostusersonlysubscribetothemfix-helplist.
Once you subscribe to a list, you can send/receive messages to/from the MFIX
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Release 2013-2

64 bit Linux system detected, please select compiler.

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NMAX_g = 2 ! No. of gas phase species

SUBROUTINE USR_RATES(IJK, RATES)

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