TALK=T;RUN(1,1) DISPLAY 0D Transient Fixed Constant Pressure Reactor ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ A stoichiometric mixture of air and H2 at 298 K reacts at constant pressure. This case is taken from the example application given in the CHEMKIN Manual (CONP). ENDDISPLAY AUTOPLOT USE file phi 5 clear msg H2, O2, H2O & Temp.(/1000) profiles data 1 H2 data 1 O2 data 1 H2O data 1 TEM1 multi y 25 1 multi y 0.0001 4 scale plot 1;blb1 2;blb2 3;blb3 4 msg Pressto continue pause clear msg H, O, OH & HO2 profiles data 1 H data 1 O data 1 OH data 1 HO2 multi y 30 1 multi y 1000 4 scale plot 1;blb1 2;blb2 3;blb3 4 msg Press to continue pause clear msg Heat-release rate profile data 1 QDOT scale plot enduse ************************************************************ Group 1. Run Title and Number ************************************************************ ************************************************************ TEXT( CHEMKIN - 0D-Transient Reaction ) ************************************************************ ************************************************************ IRUNN = 1 ;LIBREF = 203 ************************************************************ Group 2. Time dependence STEADY = F * Set overall time and no. of steps TFIRST =0. ;TLAST =1. FSTEP = 1 ;LSTEP = 118 Method of pairs used for grid setting. TFRAC(6)=3.0E-05 ************************************************************ Group 3. X-Direction Grid Spacing CARTES = T NX = 1 XULAST =1. XFRAC(1)=1. ************************************************************ Group 4. Y-Direction Grid Spacing NY = 1 YVLAST =1. YFRAC(1)=1. ************************************************************ Group 5. Z-Direction Grid Spacing PARAB = F NZ = 1 ZWLAST =1. ZFRAC(1)=1. ************************************************************ Group 6. Body-Fitted Coordinates ************************************************************ Group 7. Variables: STOREd,SOLVEd,NAMEd ONEPHS = T NAME(16)=H2 ;NAME(17)=H NAME(18)=O2 ;NAME(19)=O NAME(20)=OH ;NAME(21)=HO2 NAME(22)=H2O ;NAME(23)=N2 NAME(136)=MN2 ;NAME(137)=MH2O NAME(138)=MHO2 ;NAME(139)=MOH NAME(140)=MO ;NAME(141)=MO2 NAME(142)=MH ;NAME(143)=MH2 NAME(144)=5& ;NAME(145)=O2+ NAME(146)=H2+ ;NAME(147)=QDOT NAME(148)=DEN1 ;NAME(149)=SPH1 NAME(150)=TEM1 * Y in SOLUTN argument list denotes: * 1-stored 2-solved 3-whole-field * 4-point-by-point 5-explicit 6-harmonic averaging SOLUTN(H2,Y,Y,N,N,N,Y) SOLUTN(H,Y,Y,N,N,N,Y) SOLUTN(O2,Y,Y,N,N,N,Y) SOLUTN(O,Y,Y,N,N,N,Y) SOLUTN(OH,Y,Y,N,N,N,Y) SOLUTN(HO2,Y,Y,N,N,N,Y) SOLUTN(H2O,Y,Y,N,N,N,Y) SOLUTN(N2,Y,N,N,N,N,Y) SOLUTN(MN2,Y,N,N,N,N,Y) SOLUTN(MH2O,Y,N,N,N,N,Y) SOLUTN(MHO2,Y,N,N,N,N,Y) SOLUTN(MOH,Y,N,N,N,N,Y) SOLUTN(MO,Y,N,N,N,N,Y) SOLUTN(MO2,Y,N,N,N,N,Y) SOLUTN(MH,Y,N,N,N,N,Y) SOLUTN(MH2,Y,N,N,N,N,Y) SOLUTN(5&,Y,N,N,N,N,Y) SOLUTN(O2+,Y,N,N,N,N,Y) SOLUTN(H2+,Y,N,N,N,N,Y) SOLUTN(QDOT,Y,N,N,N,N,Y) SOLUTN(DEN1,Y,N,N,N,N,Y) SOLUTN(SPH1,Y,N,N,N,N,N) SOLUTN(TEM1,Y,Y,N,N,N,Y) DEN1 = 148 ************************************************************ Group 8. Terms & Devices * Y in TERMS argument list denotes: * 1-built-in source 2-convection 3-diffusion 4-transient * 5-first phase variable 6-interphase transport TERMS(H2,N,Y,Y,Y,Y,N) TERMS(H,N,Y,Y,Y,N,N) TERMS(O2,N,Y,Y,Y,Y,N) TERMS(O,N,Y,Y,Y,N,N) TERMS(OH,N,Y,Y,Y,Y,N) TERMS(HO2,N,Y,Y,Y,N,N) TERMS(H2O,N,Y,Y,Y,Y,N) TERMS(TEM1,N,Y,Y,Y,Y,N) DIFCUT =0.5 ;ZDIFAC =1. GALA = F ;ADDDIF = F NEWRH1 = T ISOLX = -1 ;ISOLY = -1 ;ISOLZ = -1 ************************************************************ Group 9. Properties used if PRPS is not stored, and where PRPS = -1.0 if it is! RHO1 = GRND9 ;TMP1 =0. ;EL1 =0. TSURR =0. ;TEMP0 =0. ;PRESS0 =0. DVO1DT =0. ;DRH1DP =0. RHO1A =0. ;RHO1B =0. ;RHO1C =0. EMISS =0. ;SCATT =0. RADIA =0. ;RADIB =0. ENUL =1.0E-05 ;ENUT =0. PRNDTL(H2)=1. ;PRNDTL(H)=1. PRNDTL(O2)=1. ;PRNDTL(O)=1. PRNDTL(OH)=1. ;PRNDTL(HO2)=1. PRNDTL(H2O)=1. ;PRNDTL(TEM1)=1. PRT(H2)=1. ;PRT(H)=1. PRT(O2)=1. ;PRT(O)=1. PRT(OH)=1. ;PRT(HO2)=1. PRT(H2O)=1. ;PRT(TEM1)=1. CP1 = GRND9 ;CP2 =1. CP1A =0. ;CP1B =0. ;CP1C =0. ;CP1D =0. ************************************************************ Group 10.Inter-Phase Transfer Processes ************************************************************ Group 11.Initial field variables (PHIs) FIINIT(H2)=0.01984 ;FIINIT(H)=0. FIINIT(O2)=0.95232 ;FIINIT(O)=0. FIINIT(OH)=0. ;FIINIT(HO2)=0. FIINIT(H2O)=0. ;FIINIT(N2)=0.02784 FIINIT(MN2)=1.0E-10 ;FIINIT(MH2O)=1.0E-10 FIINIT(MHO2)=1.0E-10 ;FIINIT(MOH)=1.0E-10 FIINIT(MO)=1.0E-10 ;FIINIT(MO2)=1.0E-10 FIINIT(MH)=1.0E-10 ;FIINIT(MH2)=1.0E-10 FIINIT(5&)=1.0E-10 ;FIINIT(O2+)=1.0E-10 FIINIT(H2+)=1.0E-10 ;FIINIT(QDOT)=1.0E-10 FIINIT(DEN1)=1.0E-10 ;FIINIT(SPH1)=1.0E-10 FIINIT(TEM1)=1000. No PATCHes yet used for this Group INIADD = F FSWEEP = 1 NAMFI =CHAM ************************************************************ Group 12. Patchwise adjustment of terms Patches for this group are printed with those for Group 13. Their names begin either with GP12 or & ************************************************************ Group 13. Boundary & Special Sources No PATCHes yet used for this Group XCYCLE = F EGWF = T WALLCO = GRND2 ************************************************************ Group 14. Downstream Pressure For PARAB ************************************************************ Group 15. Terminate Sweeps LSWEEP = 20 ;ISWC1 = 1 LITHYD = 1 ;LITFLX = 1 ;LITC = 1 ;ITHC1 = 1 SELREF = T RESFAC =1.0E-05 ************************************************************ Group 16. Terminate Iterations LITER(H2)=20 ;LITER(H)=20 LITER(O2)=20 ;LITER(O)=20 LITER(OH)=20 ;LITER(HO2)=20 LITER(H2O)=20 ;LITER(TEM1)=20 ENDIT(H2)=1.0E-05 ;ENDIT(H)=1.0E-05 ENDIT(O2)=1.0E-05 ;ENDIT(O)=1.0E-05 ENDIT(OH)=1.0E-05 ;ENDIT(HO2)=1.0E-05 ENDIT(H2O)=1.0E-05 ;ENDIT(TEM1)=1.0E-05 ************************************************************ Group 17. Relaxation RELAX(H2,FALSDT,1.0E-05) RELAX(H,FALSDT,1.0E-05) RELAX(O2,FALSDT,1.0E-05) RELAX(O,FALSDT,1.0E-05) RELAX(OH,FALSDT,1.0E-05) RELAX(HO2,FALSDT,1.0E-05) RELAX(H2O,FALSDT,1.0E-05) RELAX(N2,LINRLX,1.0E-05) RELAX(MN2,LINRLX,1.) RELAX(MH2O,LINRLX,1.) RELAX(MHO2,LINRLX,1.) RELAX(MOH,LINRLX,1.) RELAX(MO,LINRLX,1.) RELAX(MO2,LINRLX,1.) RELAX(MH,LINRLX,1.) RELAX(MH2,LINRLX,1.) RELAX(5&,LINRLX,1.) RELAX(O2+,LINRLX,1.) RELAX(H2+,LINRLX,1.) RELAX(QDOT,LINRLX,1.) RELAX(DEN1,LINRLX,1.) RELAX(SPH1,LINRLX,1.) RELAX(TEM1,FALSDT,5.0E-06) OVRRLX =0. EXPERT = F ;NNORSL = F ************************************************************ Group 18. Limits VARMAX(H2)=1. ;VARMIN(H2)=0. VARMAX(H)=1. ;VARMIN(H)=0. VARMAX(O2)=1. ;VARMIN(O2)=0. VARMAX(O)=1. ;VARMIN(O)=0. VARMAX(OH)=1. ;VARMIN(OH)=0. VARMAX(HO2)=1. ;VARMIN(HO2)=0. VARMAX(H2O)=1. ;VARMIN(H2O)=0. VARMAX(N2)=1. ;VARMIN(N2)=0. VARMAX(MN2)=1.0E+10 ;VARMIN(MN2)=-1.0E+10 VARMAX(MH2O)=1.0E+10 ;VARMIN(MH2O)=-1.0E+10 VARMAX(MHO2)=1.0E+10 ;VARMIN(MHO2)=-1.0E+10 VARMAX(MOH)=1.0E+10 ;VARMIN(MOH)=-1.0E+10 VARMAX(MO)=1.0E+10 ;VARMIN(MO)=-1.0E+10 VARMAX(MO2)=1.0E+10 ;VARMIN(MO2)=-1.0E+10 VARMAX(MH)=1.0E+10 ;VARMIN(MH)=-1.0E+10 VARMAX(MH2)=1.0E+10 ;VARMIN(MH2)=-1.0E+10 VARMAX(5&)=1.0E+10 ;VARMIN(5&)=-1.0E+10 VARMAX(O2+)=1.0E+10 ;VARMIN(O2+)=-1.0E+10 VARMAX(H2+)=1.0E+10 ;VARMIN(H2+)=-1.0E+10 VARMAX(QDOT)=1.0E+10 ;VARMIN(QDOT)=-1.0E+10 VARMAX(DEN1)=1.0E+10 ;VARMIN(DEN1)=-1.0E+10 VARMAX(SPH1)=1.0E+10 ;VARMIN(SPH1)=-1.0E+10 VARMAX(TEM1)=1.0E+10 ;VARMIN(TEM1)=-1.0E+10 ************************************************************ Group 19. Data transmitted to GROUND PARSOL = F CHMKIN = T ISG62 = 1 CHSOA = GRND9 ;CHSOB =16. CHSOC =1. CSG4 ='ho11' SPEDAT(SET,GXMONI,TRANSIENT,L,F) SPEDAT(SET,GXMONI,PLOTALL,L,T) ************************************************************ Group 20. Preliminary Printout DISTIL = T ;NULLPR = F NDST = 0 DSTTOL =1.0E-02 EX(H2)=1.386E-04 ;EX(H)=4.169E-05 EX(O2)=0.7797 ;EX(O)=7.04E-03 EX(OH)=0.01918 ;EX(HO2)=6.214E-05 EX(H2O)=0.1651 ;EX(N2)=0.02784 EX(MN2)=0.0274 ;EX(MH2O)=0.2527 EX(MHO2)=5.195E-05 ;EX(MOH)=0.03112 EX(MO)=0.01214 ;EX(MO2)=0.6719 EX(MH)=1.141E-03 ;EX(MH2)=1.897E-03 EX(5&)=1.269E-08 ;EX(O2+)=1.997E-03 EX(H2+)=3.128E-05 ;EX(QDOT)=4.917E+08 EX(DEN1)=1.353E-04 ;EX(SPH1)=1.206E+07 EX(TEM1)=2483. ************************************************************ Group 21. Print-out of Variables INIFLD = F ;SUBWGR = F * Y in OUTPUT argument list denotes: * 1-field 2-correction-eq. monitor 3-selective dumping * 4-whole-field residual 5-spot-value table 6-residual table OUTPUT(H2,Y,N,Y,Y,Y,Y) OUTPUT(H,Y,N,Y,Y,Y,Y) OUTPUT(O2,Y,N,Y,Y,Y,Y) OUTPUT(O,Y,N,Y,Y,Y,Y) OUTPUT(OH,Y,N,Y,Y,Y,Y) OUTPUT(HO2,Y,N,Y,Y,Y,Y) OUTPUT(H2O,Y,N,Y,Y,Y,Y) OUTPUT(N2,Y,N,Y,N,Y,N) OUTPUT(MN2,Y,N,Y,N,N,N) OUTPUT(MH2O,Y,N,Y,N,N,N) OUTPUT(MHO2,Y,N,Y,N,N,N) OUTPUT(MOH,Y,N,Y,N,N,N) OUTPUT(MO,Y,N,Y,N,N,N) OUTPUT(MO2,Y,N,Y,N,N,N) OUTPUT(MH,Y,N,Y,N,N,N) OUTPUT(MH2,Y,N,Y,N,N,N) OUTPUT(5&,Y,Y,Y,Y,Y,Y) OUTPUT(O2+,Y,Y,Y,Y,Y,Y) OUTPUT(H2+,Y,Y,Y,Y,Y,Y) OUTPUT(QDOT,Y,Y,Y,Y,Y,Y) OUTPUT(DEN1,Y,N,Y,N,N,N) OUTPUT(SPH1,N,N,Y,Y,N,N) OUTPUT(TEM1,Y,N,Y,Y,Y,Y) ************************************************************ Group 22. Monitor Print-Out IXMON = 1 ;IYMON = 1 ;IZMON = 1 NPRMON = 100000 ;NPRMNT = 1 ;TSTSWP = -1 UWATCH = T ;USTEER = T HIGHLO = F ************************************************************ Group 23.Field Print-Out & Plot Control NPRINT = 100000 ;NUMCLS = 5 NTPRIN = 20 ;ISTPRF = 1 ;ISTPRL = 100000 IPLTF = 1 ;IPLTL = -1 ;NPLT = -1 ISWPRF = 1 ;ISWPRL = 100000 ITABL = 2 ;IPROF = 1 ABSIZ =0.5 ;ORSIZ =0.4 NTZPRF = 1 ;NCOLPF = 50 ICHR = 2 ;NCOLCO = 45 ;NROWCO = 20 No PATCHes yet used for this Group ************************************************************ Group 24. Dumps For Restarts SAVE = T ;NOWIPE = F NSAVE =CHAM IDISPA = 1 ;IDISPB = 0 ;IDISPC = 0 STOP