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January 18, 2011, 13:49 |
about chemkintofoam
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#1 |
New Member
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I am trying to import GRImech3.0 to reactingFoam, and I use the chemkintoFoam utility. The thermo30.dat can be changed to thermo.compressibleGas(When I added "All" in the back of "THERMO" in the thermo30.dat ) successfully.
but the simulated highest temperature is so low (<1500K ). I do not konw the reason, and I can not find the solution from CFD-online-openfoam. Anyone can help me? thank you in advance. |
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January 20, 2011, 05:57 |
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#2 |
Senior Member
Nakul
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Hi,
The discrepancy in temperature field could be due to many reasons when using reactingFoam solver. Do mention more details of your case to get proper advice. |
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January 20, 2011, 07:50 |
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#3 |
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Hi,nakul, Thank you for your reply.
I have tried an example case for reactingFoam:/ http://openfoamwiki.net/index.php/Tu...._firstTutorial. In this case, the fuel gas is C7H16 (290 reactions), my simulation result is reasonable. so I modified the format of two files(gimech30.data and thermo30.dat) of GRI_Mech3.0 according to this case(see the attached files), but the errors are as follows: C6H7 CLSI(CH3)3 C7H15O2 MGF2(S) N2O+ CHCL2CCLO CA(L) SO2 n-C6H5 BEH2 H2CCHSI CA(A) CH2CCL SIH2F C5H4O KH(S) A2C2HB NO3 SI(NH2)3 HCO+ CH3CH2O H2CCCCH2 GAET I*C3H7 H2CCHSIH SIH3NSIH3 MGSO4(S) A4- BEBR2(S) C2H6 CH3OCL BECL NAOH(L) K2B8O13(S) CCL3CHO NO2 CSICL3 K3CL9AL2(S) H2O(L) l-C6H4 SICL2H2 H3SISIH SI2CL5H C2 CABR NA(L) HALME HCCSICL2H CL HE A3 GAME3 CH2 NACH NACN(S) H2CCC FSIN A3-4 CLHCO SIF3 i-C4H3 KCN(S) H2S SIH3NH2 CH2CHCL BEBO2 N2 MGBR2+ C- NO+ A2HR5 . . . . OCHNNHO S-TRIAZINE NAO- ) From function HashTable<T, Key, Hash>:perator[](const Key&) in file /home/lhu/OpenFOAM/OpenFOAM-1.7.0/src/OpenFOAM/lnInclude/HashTableI.H at line 110. FOAM exiting I have no ideas about this error. Then I tried to use chemkintoFoam utility, but the simulated temperature is so low as I have said . I think I did not provide the correct format of GRI_Mech3.0 to Openfoam, but I do not know how to do it. can you give me some suggestion or give me the correct input format of GRI3.0? thank you very much! dahlia |
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January 20, 2011, 07:56 |
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#4 |
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see the attached files mentioned above.
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January 20, 2011, 08:15 |
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#5 | |
Assistant Moderator
Bernhard Gschaider
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Bernhard |
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January 20, 2011, 10:07 |
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#6 |
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Thank you very much! Bernhard, yes, the total error message is as follows:
Create time Create mesh for time = 0 Reading chemistry properties Reading g Reading thermophysicalProperties Selecting psiChemistryModel ODEChemistryModel<gasThermoPhysics> Selecting thermodynamics package hsPsiMixtureThermo<reactingMixture<gasThermoPhysic s>> Selecting chemistryReader chemkinReader --> FOAM FATAL ERROR: HCNN not found in table. Valid entries: 820 ( CL3SISICL A2C2HB* SIF3NH2 C2H3O GAET2 CACL2 SIF3NH H2GAME NA2O2 BEO(B) H2CCHO FNNF C5H3 NFO2 CHCLCCL C2H5 SICCH S(L) BEI2 A1C2H3* C(S) CL2SISICL NNH A3C2H2 NAO2(S) H2 CLSISI CLOCL NA+ H2NF CCL HGO H2CNH CHCL2CHCL2 A1- BEI2(S) MGC2(S) H2CCCH CLO K(L) F3SIN CLH2CO C8H F2 CH+ H3SINH KBR(S) NABR(S) n-C4H3 SIFNH2 HCL CH2CLCHCL HASGAET i-C6H5 P2- BESO4(GAM) N2H2 H2CCCCCH NABR CSICL MGF2+ A2R5 HALME2 CCL2OHCHCL CS C+ SIFNH HCN HOCL CH3CC NAO AR+ H2CN CH2OHCCL2 SI2H6 KF H3ASGAET3 CH3CO C3H5 MGOH+ HCL2SISICL2H NA2SO4(i) CL3COH C2O ASGAMEH HN(OH)2 MG2C3(S) NAF2- HONO2 CL2COH C5H6 KBO2(S) CHCL2CH2 CL2 HCNO OH+ BEF AS4 NFO KF(S) H H3SICH CH2SICL3 CH2SICL HMEGAET NO SI(CH3)3 AL FO HG2BR2(S) BEOH C5 K2H2O2 CCLH2OO CH3HCO KCL KCL(S) BEH2O2(A) BEH+ MGF C2HCL5 HCLCCCLO NABH4(S) E CCL4 NAF4AL GAAS(3,C) CHSICL3 HSI(CH3)2CH2 KH BEH2O2 KO CL2SISICL2 H3SIC HCO SICL3CH2CH H2SI(CH3)2 KO- CH3CH2CL CLCO A1C2H)2 CH3SIH2SIH2CH3 CAF SIFH3 SICL4 A1C2H3 H2SISIH2 SI2CL6 K2SO4(B) C2F6 SI2 CH3CL C3H2 H2CCCCH P2-H HG2I2(S) KBO2 MEGAET OCHCHO C3H6 CAOH CHCLCHCL MGO(S) HSI(CH3)2 C6H2 SIF2NH2 KOH CABR2 SI(NH2)4 H2SICH CH3OCH3 HNO A2C2HA C6H6 CH3SICL CH3F N3 H2ASME n-C6H7 CL2SI(CH3)CH2 C2H2 HGF2(S) CSICL2 BECL2 H2SICH3 C4H2 NA SIH2CL HG2CL2(S) HOCH2OH SIF3NHSIH3 SN C5H5 AS3 CH3ONO H3CONHO MGS(S) ALH BESO4(A) MG2BR4 CHSIHCL2 SIH3NHSIH3 H2SI(NH2)2 K3CL6AL(S) c-C6H7 CH3O C3 BE2SIO4(S) MG ALME2 K2B4O7(S) K3F6AL(S) ASGAET2 C6H3 CNO CL3SICH3 SIH3SIH2CH3 CH2OHCHCL CCL3 K2 CL2SICH3 CCL2CCLO SIHCL2 NA2O(S) KCLO4(S) HCLSICH2 SIHF OH GAH CSIH2CL N HSICL CO2- MGN MGBR CCL3OO H2CCH2OH CHCL2CHCL CH3CH2CCH MGH2O2(S) C7H14O2H H2CCH(SICL2H) GA2H6 C7H15-2 CL2CO ASME3 C5H2 SI CL2SI(CH3)2 S N2O NA3CL6AL(S) SO3 H2SIC BEN ME2GAET P2 CCL3CCLO CH2CCLOH CL2CCHCL NAO2AL(S) SI2C HGCL2 N2O4 CH3CHOH CH2CLCH2 BEH2O2(B) C6H12 BE3N2(A) GAH2 HCCCHCCH AR C2N2 SIF(NH2)3 i-A1C2H2 CL2HCO CHCLCH GAET3 HNCN MG2F4 SICH2 SIF CH2CO ASALME CLCOH KBR(L) CHF N2H4(L) NA2SO4(D) BECLF ASGAME2 NAI(S) CA HSISICL MGAL2O4(S) H2CCC(S) A1C2H CLSI(CH3)2 CL2CCHO CH4O2 MGH2(S) NAH AL2ME6 C4H8 H2CNNO CCL2CCLOH NACL C CH2CL HASGAME HGH CH3CHO CH2CLCHO MGB2(S) SH NCN SIF2 C6H7 CLSI(CH3)3 C7H15O2 MGF2(S) N2O+ CHCL2CCLO CA(L) SO2 n-C6H5 BEH2 H2CCHSI CA(A) CH2CCL SIH2F C5H4O KH(S) A2C2HB NO3 SI(NH2)3 HCO+ CH3CH2O H2CCCCH2 GAET I*C3H7 H2CCHSIH SIH3NSIH3 MGSO4(S) A4- BEBR2(S) C2H6 CH3OCL BECL NAOH(L) K2B8O13(S) CCL3CHO NO2 CSICL3 K3CL9AL2(S) H2O(L) l-C6H4 SICL2H2 H3SISIH SI2CL5H C2 CABR NA(L) HALME HCCSICL2H CL HE A3 GAME3 CH2 NACH NACN(S) H2CCC FSIN A3-4 CLHCO SIF3 i-C4H3 KCN(S) H2S SIH3NH2 CH2CHCL BEBO2 N2 MGBR2+ C- NO+ A2HR5 C4H612 K2B6O10(S) MGH2O2 SO C2H4 C3H4 HNF2 BECL2(B) HGCL2(S) SINH SIF2N HE+ HCCOH CH2(S) KI(S) HCOOH GAH3 SICL C3H4P A2-1 PC3H4 MG(S) HGF2 O3 HF SI(CH3)2 (CH2O)3 KI(L) NA2B4O7(S) MGCL N2H4 CO CAH2O2(S) CCL3CH2 SIF3NSIH3 MGF2 C5H12 KOH+ AS NA2SO4(iii) CLSI(CH3)2CH2 CH HCCCL n-A1C2H2 HGBR SIN F SI3H8 MGS ASGAME NA2C2N2 SI3 MGCO3(S) CLSICH3 ALME C5H5O CH2CHCHCH2 CA+ CACL N2H3 H2C4O MG(L) ASH2 CCL2OHCH2 i-C4H5 HASALME KF(L) H2CNO2 HASME CL2SISI KBR HNO3 CLSISICL CHSIHCL C8H2 CN2 ASGAET H2SI(CH3)CH2 MGOH H2SINH3 CCL2 CH2O SIH3 BE3B2O6(S) CH2SIH2CL SI(CH3)4 C6H5 BE3N2(L) NH NA2F2 CHF3 CHCL2CCL2 SICLH3 SICH3 C2CL6 CH2HCO ALH3 CHCLCCLOH H2CCCLO SIC KCL(L) CA2 CH3CCL2 C5H11CHO C2CL5 H2SINH H2CCHSIH2 CLCCCL BEB2O4 CH2CCL2 HG2F2(S) SIF2(NH2)2 C6H10 GAAS(3,L) BEBR2 A2C2H)2 HSINH2 BE CH4 H3SICH2 ASME2 MEGAET2 CCL2HOO O C3H2(S) C4 BE(S) HNCNH CH2CHCH2 NA2H2O2 K2CO3(S) H3SIN C6H4 C5H CH2F2 GAAS(5,L) SI(CH3)3CH2 C6H5OH CH2SIHCL2 KCL4AL(S) CH2* AS2 SI2F6 K+ C2N CH3SIH2SIH CL3CO HOCO C3H4C i-C6H7 CLCH2OH CHCLOHCHCL KO2(S) C7H14O2HO2 H2CLSICH3 GA C3H7 CLCCO ALAS MGH C6H8 C7KET21 H2CNO CH3SIHCL2 NA2SO4 SICL3H C4H3 H2NNO C3O2 NAF C4H6 H3SISIH3 K2O(S) CH2CHCHCH CH3O2 CH3CHCH c-C6H4 C4H10 H2O O+ ONHNOH SICL2 NA2B6O10(S) SIHF3 CAO(S) CABR2(S) HCLSICH3 NAOH+ ASALME2 SI2H5 n-C4H5 CHSICL2 CH2CLCCL2 HGI C5H4OH C7H15-1 H2SINH2 A2 CN- CAOH+ KI CH3CH2CH2C NA2O(L) CH3CHCL2 HCLSISI HSINH BEF2 NA2SO4(v) NACN CAI2 H2CCHSIH3 HCCHCCH A1 CL3CCO HNO2 MGCL2 CL2CCCL2 SIH MGCL2(S) BEAL2O4(S) C6H HSIC NO2- ALH2 HSICCH MG2 H- ASME HSICH3 COS C6H14 CH3CCH2 S(S) BESO4(B) C3H8 H2NO NACL4AL(S) CH3CCCH2 K2SO4(A) CO2 NH3 A2C2H2 naphthyne HCLCCHO CHCLOH HN3 l-C6H6 HASME2 K2SO4 A3-1 C4H9 HGAME A3C2H CACL2(S) HNCO CAO MG+ CAI CH3CCL3 HNNHO KCN BEH F2SINH CL(CH3)SICH2 GAME2 CAS SI2H2 SI(L) HCLSI(CH3)2 CH2CLCCLO AL2H6 HNNO NABR(L) H2CNCH2O ASH SIHF2 S+ HSIN NA3F6AL(S) C6H5(L) HSICH2 CNN HONO CL2CHOH N*C3H7 H2CNCHO HNOH SICH C2H H2CNNO2 C7KET12 CH3NO2 HSI(NH2)3 SINH2 KBF4 A4 BEO(A) BES(S) KCN(L) (CH3)2SICH2 CH2OH H2CNCH2 CH3NO CSIHCL2 CH3CCL H2O2 SI2H3 CS2 O2 H2SICCH S2 HCCO CHSICL SIH2F2 A1C2H* NF HCLSI(CH3)CH2 HGAME2 NABO2 CH2CLCHCL2 BEI HO2 C5H11CO ONHNHO H3ASGAME3 NA2SO4(iv) CH3OH H2NOH HCL2SICH3 HNC H2GAET CAH2O2 FO2 C7H16 MGBR2 CH3CCCH3 NABO2(S) CH2CL2 NACL(S) HSI(NH2)2 HSI(CH3)3 H2SIN NAOH C2HCL SIH4 C2H3 CCL3CCLH2 SICL3 CH3C(O)CL HOCN CCL3CHCL CH3 CH3CHCL HCNH H3SICCH ALME3 HGO(S) C4H GAME HNF H2CONO A2C2HA* CL3SISI A1C2H- CHCL SIF(NH2)2 CH3CCLO HNNONO O2- SIF4 H3SICH3 SI2CL5 HGAET SIH2 CHCL2 CCL2CH OC(OH)2 CHOHCLCCL2 NH2 C3H3 SI(S) H2O(S) CHSIH2CL H(CH3)SICH2 CAF2 BECL2(A) BEBR DIOXANE CHCLCHOH H2ALME CLOO CA(B) CN H2SICH2 CL2SICH2 A1C2HC2H2 K2O2(S) NA2 SI3N4(A) SIC(B) HGAET2 K CN+ CHCL3 BEF2(L) H2CNNHO A4H CH2CLCH2CL GAAS(5,C) CH3ONO2 A2-2 ASH3 CH2CHO C2CL3 CHCLOHCH2 SIC2 C2- C6H5O OH- C5H11 CSIHCL H2CLSISICL3 GAAS O- NCO CH2CHCCH2 CH2CHCCH H+ FNO3 OCHNNHO S-TRIAZINE NAO- ) From function HashTable<T, Key, Hash>:perator[](const Key&) in file /home/lhu/OpenFOAM/OpenFOAM-1.7.0/src/OpenFOAM/lnInclude/HashTableI.H at line 110. FOAM exiting but HCCN is in my thermo.dat (please see the attached file named thermo.dat.txt above), so I am confused. Do you know the reason ? dahlia |
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January 21, 2011, 05:55 |
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#7 | |
Assistant Moderator
Bernhard Gschaider
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Quote:
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January 21, 2011, 10:32 |
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#8 |
Senior Member
Nakul
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Location: India
Posts: 147
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Hi
As Bernhard pointed out there might be some problem with your "thermoPhysicalProperties" file. Share your case and we'll see what can be done. |
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January 21, 2011, 12:54 |
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#9 |
New Member
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Hi,Bernhard and nakul, thank you all! Please see the content of thermophysicalproperties as follows, Is there any error?
/*---------------------------------------------------------------------------*\ | ========= | | | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | | \\ / O peration | Version: 1.7.0 | | \\ / A nd | Web: www.OpenFOAM.com | | \\/ M anipulation | | \*---------------------------------------------------------------------------*/ FoamFile { version 2.0; format ascii; root ""; case ""; instance ""; local ""; class dictionary; object thermodynamicProperties; } /* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */ thermoType hsPsiMixtureThermo<reactingMixture<gasThermoPhysic s>>; CHEMKINFile "$FOAM_CASE/chemkin/chem.inp"; CHEMKINThermoFile "~OpenFOAM/thermoData/therm.dat"; inertSpecie N2; /************************************************** *******************/ dahlia |
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May 7, 2011, 12:48 |
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#10 |
Member
Ali Shamooni
Join Date: Oct 2010
Posts: 44
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Hi Foamers
I have the same problem and the same error while using GRI mech 3 (chemkin format) is there a GRI mech 3 and thermodynamics of it with foam reader format which we can download and use? tanx |
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May 9, 2011, 14:24 |
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#11 |
Member
Ali Shamooni
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Hi Dahila
In the OF171 userguide it said that chemkinToFoam "Converts CHEMKIN 3 thermodynamics and reaction data files into OpenFOAM format " I think one of the problems is that the chem.inp(GRI 3 mechanism) is in the chemkin II format. someone can help me on using the files chem.inp and therm.dat (GRI mech 3 and its thermo file) in openfoam? the chemkin reader also cant read these files |
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May 10, 2011, 04:25 |
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#12 |
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Hi,Ali, I did not solve this problem.
but I heard that OF1.5-dev+cantera can be used to simulate methane combution, so I am just trying to do it, I think you can search some information about cantera if you like. |
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May 10, 2011, 07:05 |
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#13 |
Member
Ali Shamooni
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Posts: 44
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Dear dahila
I used DRM22 http://www.me.berkeley.edu/drm/ -which is a reduced version of GRI mech 1.2 with 22 species- for methane combustion with OF171 and OF15dev successfully but DRM22 does not have NOX and i decided to use GRI mech 3 and it was the time my problems start if u don’t want to analyze Nox formation I advise u to use this mechanism. I dont want to use nor cantera neither chemkin,I must use OF171 or OF15dev in my project and the problems always occur when there is some MUST or MUST not..... |
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May 10, 2011, 10:40 |
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#14 |
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Ali,thanks a lot!
just now I downloaded drm.dat and thermo12.dat, In the example case for reactingFoam:/ http://openfoamwiki.net/index.php/Tu...._firstTutorial.I changed the fuel gas to CH4, and used drm.dat (chem.inp)and thermo12.dat (thermo.dat) in "chemkin" directory, but when I run the case, there is an error, // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // Create time Create mesh for time = 0 Reading chemistry properties Reading environmentalProperties Reading thermophysicalProperties Selecting thermodynamics package hMixtureThermo<reactingMixture> Selecting chemistryReader chemkinReader while reading reaction specie on line 20 expected '+' but found '"<"=>H+HCO 1.500E+13 0.000 0.00 ' From function chemkinReader::lex() in file chemistryReaders/chemkinReader/chemkinLexer.L at line 1502. FOAM exiting so how should I modified drm.dat and thermo12.dat? thanks again! dahlia |
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May 10, 2011, 11:37 |
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#15 |
Member
Ali Shamooni
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Hi
u should do some modifications first, 1.replace CH2(s) with CH2S in chem.inp and therm.dat 2.use the dieselFoam tutorial (aachenBomb) therm.dat I place the corrected files here also |
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May 10, 2011, 11:48 |
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#16 |
Member
Ali Shamooni
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These are the chem.inp and therm.dat files for using DRM22 mech
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May 10, 2011, 12:35 |
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#17 |
New Member
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Ali, it is so kind of you.
but when I use your kineticFiles, there is still an error: ------------------------------------------------------------------------------------------------------------------------------ Create time Create mesh for time = 0 Reading chemistry properties Reading environmentalProperties Reading thermophysicalProperties Selecting thermodynamics package hMixtureThermo<reactingMixture> Selecting chemistryReader chemkinReader CH2S not found in table. Valid entries are 820 ( CH3CHCL CL2SISICL CH3CHCH SIF2N A2C2H>2 CH3OCL CH2CCLOH CL2CO CH3HCO CHSIHCL CH2CHCL CCL2OHCHCL CL3CO CL2SICH2 CHSIHCL2 CL2SICH3 CH3ONO HG2CL2<S> NAO2AL<S> CH2HCO H3SICCH CH3ONO2 S-TRIAZINE CH3CHOH CH2CHCH2 SIH3NSIH3 BE<S> 。 。 。 。 。 CLCH2OH H2SISIH2 CCL3CCLO H3SICH2 H3SICH3 ) From function HashTable<T, Key, Hash>:perator[](const Key&) in file /home/hly/OpenFOAM/OpenFOAM-1.5-dev/src/OpenFOAM/lnInclude/HashTableI.H at line 81. FOAM exiting ---------------------------------------------------------------------------------------------------------------------- CH2S has been in therm.dat. I guess I should modify anything else? thank you very much! dahlia |
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May 10, 2011, 12:56 |
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#18 |
Member
Ali Shamooni
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Hi
I check these files now and there was no error! check your thermophysical properties file u use the right file(therm.txt and chem.txt) I've confused with this error,I cheked these files in OF171 and I've used them in OF15dev also really dont know whats the proplem!!! |
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May 10, 2011, 14:10 |
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#19 |
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Hi,Ali, I changed the location of the CHEMKINThermoFile from
"~OpenFOAM/thermoData/therm.dat" to "$FOAM_CASE/chemkin/therm.dat", Is that true? then my case can be run now . If the result is resonable, I will tell you. I am very grateful for your help. but in case of "aachenBomb" (dieselFoam tutorial), the location of the CHEMKINThermoFile is "~OpenFOAM/thermoData/therm.dat", I can not understand. Do you know where is "~OpenFOAM/thermoData/therm.dat"? so maybe GRI3.0 could be used if we modify it correctly. |
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May 10, 2011, 14:33 |
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#20 |
Member
Ali Shamooni
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The location of the kinetic and thermo file is not important,you should just write the right path of the files in the thermophysical properties file
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