TALK=T;RUN(1,1) DISPLAY The example considered is the steady combustion of an H2-O2-N2 mixture in a 1d plug-flow reactor (PSR) at atmospheric pressure. The case is a steady-state emulation of the transient zero-d PSR test case described in the CHEMKIN SANDIA Report 'PSR: A Fortran program for modelling well-stirred reactors', P.Glarborg et al, SAND86-8209, (1992). Species diffusion and heat conduction are absent. As with all CHEMKIN calculations, cgs units are used. The first cell is intended to represent the reactor volume of 67.4cm^3, and the nominal residence time is 0.03msec. The inlet mass flow rate is 364g/s and the inlet mole fractions are: H2=0.275; O2=0.1375; and N2=0.5875. The inlet temperature is 298K and there is no heat loss from the reactor. The H2-O2 reaction mechanism, which is defined in the file HO11.CKM, is simpler than that used in the SANDIA report. The reaction scheme used is taken from; "Numerical Methods in Laminar Flame Propagation", Vol. 6, Notes on Numerical Fluid Mechanics, Ed. Peters, N. & Warnatz, J. (1992). ENDDIS ************************************************************ Group 1. Run Title and Number ************************************************************ ************************************************************ TEXT(CHEMKIN-1DY Plug Flow H2-O2 Reactor 201 ) ************************************************************ ************************************************************ IRUNN = 1 ;LIBREF = 14 ************************************************************ Group 2. Time dependence STEADY = T ************************************************************ Group 3. X-Direction Grid Spacing CARTES = T NX = 1 XULAST =67.400002 XFRAC(1)=1. ************************************************************ Group 4. Y-Direction Grid Spacing NY = 2 YVLAST =2. YFRAC(1)=0.5 ;YFRAC(2)=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(1)=P1 ;NAME(5)=V1 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(144)=SPH1 ;NAME(145)=QDOT NAME(146)=ELO ;NAME(147)=ELN NAME(148)=ELH ;NAME(149)=TEM1 NAME(150)=DEN1 * Y in SOLUTN argument list denotes: * 1-stored 2-solved 3-whole-field * 4-point-by-point 5-explicit 6-harmonic averaging SOLUTN(P1,Y,Y,N,N,N,Y) SOLUTN(V1,Y,Y,N,N,N,Y) 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(SPH1,Y,N,N,N,N,Y) SOLUTN(QDOT,Y,N,N,N,N,Y) SOLUTN(ELO,Y,N,N,N,N,Y) SOLUTN(ELN,Y,N,N,N,N,Y) SOLUTN(ELH,Y,N,N,N,N,Y) SOLUTN(TEM1,Y,Y,N,N,N,Y) SOLUTN(DEN1,Y,N,N,N,N,Y) DEN1 = 150 ************************************************************ 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(P1,Y,Y,Y,N,Y,Y) TERMS(V1,Y,Y,Y,Y,Y,Y) TERMS(H2,N,Y,Y,Y,Y,Y) TERMS(H,N,Y,Y,Y,N,Y) TERMS(O2,N,Y,Y,Y,Y,Y) TERMS(O,N,Y,Y,Y,N,Y) TERMS(OH,N,Y,Y,Y,Y,Y) TERMS(HO2,N,Y,Y,Y,N,Y) TERMS(H2O,N,Y,Y,Y,Y,Y) TERMS(TEM1,N,Y,N,Y,Y,N) DIFCUT =0.5 ;ZDIFAC =1. GALA = F ;ADDDIF = F NEWRH1 = T ISOLX = -1 ;ISOLY = -1 ;ISOLZ = -1 DENPCO = T ************************************************************ 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(V1)=1. ;PRNDTL(H2)=1. PRNDTL(H)=1. ;PRNDTL(O2)=1. PRNDTL(O)=1. ;PRNDTL(OH)=1. PRNDTL(HO2)=1. ;PRNDTL(H2O)=1. PRT(V1)=1. ;PRT(H2)=1. PRT(H)=1. ;PRT(O2)=1. PRT(O)=1. ;PRT(OH)=1. PRT(HO2)=1. ;PRT(H2O)=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(P1)=1.0E-10 ;FIINIT(V1)=1.0E-10 FIINIT(H2)=0.025701 ;FIINIT(H)=0. FIINIT(O2)=0.205607 ;FIINIT(O)=0. FIINIT(OH)=0. ;FIINIT(HO2)=0. FIINIT(H2O)=0. ;FIINIT(N2)=0.768692 FIINIT(SPH1)=1.0E-10 ;FIINIT(QDOT)=1.0E-10 FIINIT(ELO)=1.0E-10 ;FIINIT(ELN)=1.0E-10 FIINIT(ELH)=1.0E-10 ;FIINIT(TEM1)=1700. FIINIT(DEN1)=1.0E-10 PATCH(ICHEMK1 ,INIVAL, 1, 1, 1, 2, 1, 1, 1, 1) INIT(ICHEMK1 ,DEN1,0. , GRND1 ) 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 PATCH(NOCPCK1 ,SOUTH , 1, 1, 1, 1, 1, 1, 1, 1) COVAL(NOCPCK1 ,P1 , FIXFLU ,5.400593 ) COVAL(NOCPCK1 ,V1 ,0. , GRND9 ) COVAL(NOCPCK1 ,H2 ,0. ,0.025701 ) COVAL(NOCPCK1 ,H ,0. ,0. ) COVAL(NOCPCK1 ,O2 ,0. ,0.205607 ) COVAL(NOCPCK1 ,O ,0. ,0. ) COVAL(NOCPCK1 ,OH ,0. ,0. ) COVAL(NOCPCK1 ,HO2 ,0. ,0. ) COVAL(NOCPCK1 ,H2O ,0. ,0. ) COVAL(NOCPCK1 ,N2 ,0. ,0.768692 ) COVAL(NOCPCK1 ,TEM1,0. , GRND9 ) PATCH(OUT1 ,NORTH , 1, 1, 2, 2, 1, 1, 1, 1) COVAL(OUT1 ,P1 ,1000. ,0. ) COVAL(OUT1 ,V1 ,0. ,0. ) COVAL(OUT1 ,H2 ,0. , SAME ) COVAL(OUT1 ,H ,0. , SAME ) COVAL(OUT1 ,O2 ,0. , SAME ) COVAL(OUT1 ,O ,0. , SAME ) COVAL(OUT1 ,OH ,0. , SAME ) COVAL(OUT1 ,HO2 ,0. , SAME ) COVAL(OUT1 ,H2O ,0. , SAME ) COVAL(OUT1 ,TEM1,0. , SAME ) PATCH(CHEMK1 ,VOLUME, 0, 0, 0, 0, 0, 0, 1, 1) COVAL(CHEMK1 ,H2 , GRND9 , GRND9 ) COVAL(CHEMK1 ,H , GRND9 , GRND9 ) COVAL(CHEMK1 ,O2 , GRND9 , GRND9 ) COVAL(CHEMK1 ,O , GRND9 , GRND9 ) COVAL(CHEMK1 ,OH , GRND9 , GRND9 ) COVAL(CHEMK1 ,HO2 , GRND9 , GRND9 ) COVAL(CHEMK1 ,H2O , GRND9 , GRND9 ) COVAL(CHEMK1 ,TEM1, GRND9 , GRND9 ) XCYCLE = F EGWF = T WALLCO = GRND2 ************************************************************ Group 14. Downstream Pressure For PARAB ************************************************************ Group 15. Terminate Sweeps LSWEEP = 1000 ;ISWC1 = 1 LITHYD = 1 ;LITFLX = 1 ;LITC = 1 ;ITHC1 = 1 SELREF = T RESFAC =1.0E-05 ************************************************************ Group 16. Terminate Iterations LITER(P1)=20 ;LITER(V1)=10 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(P1)=1.0E-03 ;ENDIT(V1)=1.0E-03 ENDIT(H2)=1.0E-06 ;ENDIT(H)=1.0E-06 ENDIT(O2)=1.0E-06 ;ENDIT(O)=1.0E-06 ENDIT(OH)=1.0E-06 ;ENDIT(HO2)=1.0E-06 ENDIT(H2O)=1.0E-06 ;ENDIT(TEM1)=1.0E-10 ************************************************************ Group 17. Relaxation RELAX(P1,LINRLX,1.) RELAX(V1,FALSDT,3.0E-05) RELAX(H2,FALSDT,6.0E-05) RELAX(H,FALSDT,6.0E-05) RELAX(O2,FALSDT,6.0E-05) RELAX(O,FALSDT,6.0E-05) RELAX(OH,FALSDT,6.0E-05) RELAX(HO2,FALSDT,6.0E-05) RELAX(H2O,FALSDT,6.0E-05) RELAX(N2,LINRLX,6.0E-05) RELAX(SPH1,LINRLX,1.) RELAX(QDOT,LINRLX,1.) RELAX(ELO,LINRLX,1.) RELAX(ELN,LINRLX,1.) RELAX(ELH,LINRLX,1.) RELAX(TEM1,FALSDT,2.1E-07) RELAX(DEN1,LINRLX,1.) OVRRLX =0. EXPERT = F ;NNORSL = F ************************************************************ Group 18. Limits VARMAX(P1)=1.0E+10 ;VARMIN(P1)=-1.0E+10 VARMAX(V1)=1.0E+06 ;VARMIN(V1)=-1.0E+06 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(SPH1)=1.0E+10 ;VARMIN(SPH1)=-1.0E+10 VARMAX(QDOT)=1.0E+10 ;VARMIN(QDOT)=-1.0E+10 VARMAX(ELO)=1.0E+10 ;VARMIN(ELO)=-1.0E+10 VARMAX(ELN)=1.0E+10 ;VARMIN(ELN)=-1.0E+10 VARMAX(ELH)=1.0E+10 ;VARMIN(ELH)=-1.0E+10 VARMAX(TEM1)=1.0E+10 ;VARMIN(TEM1)=200. VARMAX(DEN1)=1.0E+10 ;VARMIN(DEN1)=-1.0E+10 ************************************************************ Group 19. Data transmitted to GROUND PARSOL = F CHMKIN = T ISG62 = 1 CHSOB =16. CHSOC =1. CSG4 ='ho11' SPEDAT(SET,GXMONI,PLOTALL,L,T) ************************************************************ Group 20. Preliminary Printout ************************************************************ Group 21. Print-out of Variables INIFLD = T ;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(P1,Y,N,Y,Y,Y,Y) OUTPUT(V1,Y,N,Y,Y,Y,Y) 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(SPH1,Y,N,Y,N,N,N) OUTPUT(QDOT,Y,N,Y,N,N,N) OUTPUT(ELO,Y,N,Y,N,N,N) OUTPUT(ELN,Y,N,Y,N,N,N) OUTPUT(ELH,Y,N,Y,N,N,N) OUTPUT(TEM1,Y,N,Y,Y,Y,Y) OUTPUT(DEN1,Y,Y,Y,Y,Y,Y) ************************************************************ Group 22. Monitor Print-Out IXMON = 1 ;IYMON = 1 ;IZMON = 1 NPRMON = 100000 ;NPRMNT = 1 ;TSTSWP = -50 UWATCH = T ;USTEER = T HIGHLO = F ************************************************************ Group 23.Field Print-Out & Plot Control NPRINT = 100000 ;NUMCLS = 5 NYPRIN = 1 ;IYPRF = 1 ;IYPRL = 10000 IPLTF = 1 ;IPLTL = -1 ;NPLT = 50 ISWPRF = 1 ;ISWPRL = 100000 ITABL = 3 ;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 STOP