TEXT(CHEMKIN-1DY Plug Flow H2-O2 Reactor 201
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
The results obtained in the 1st cell agree adequately the
following values taken from the SANDIA PSR report:
exit mol fractions
O = 1.54E-2 O2 = 3.48E-2 H = 6.75E-2 H2 = 5.80E-2
OH = 1.34E-2 HO2 = 9.27E-6 H2O = 0.192 H2O2 = 2.23E-5
N2 = 0.619
temperature = 1700 K (fixed)
The run is set up so that the calculation may be performed either
with the CHEMKIN PBP TWOPNT solver (the default), or alternatively
with the PHOENICS solver.
GROUP 1. Run title and other preliminaries
MESG(
TEXT(CHEMKIN-1DY Plug Flow H2-O2 Reactor 201
REAL(DTF,DTC,FLORAT,REAVOL,YH2IN,YO2IN,YLEN)
BOOLEAN(TWOPNT)
MESG( Do you want to use CHEMKIN TWOPNT solver? (y/n)
READVDU(ANS,CHAR,Y)
IF(:ANS:.EQ.Y) THEN
+ TWOPNT=T
+ MESG(CHEMKIN PBP SOLVER activated
ELSE
+ TWOPNT=F
+ MESG(PHOENICS SOLVER activated
ENDIF
GROUP 2. Transience; time-step specification
STEADY=T
GROUP 3. X-direction grid specification
REAVOL=67.4;GRDPWR(X,1,REAVOL,1.0)
GROUP 4. Y-direction grid specification
NY=2;YLEN=2.0;GRDPWR(Y,NY,YLEN,1.0)
GROUP 7. Variables stored, solved & named
** conduction terms removed from energy equation
SOLVE(P1,V1);STORE(DEN1);SOLVE(TEM1);TERMS(TEM1,N,P,N,P,Y,N)
** store: elemental mass fractions of H, N & O; the heat release
rate per unit volume; and the mean effective specific
heat of the mixture
STORE(ELH,ELN,ELO,QDOT,SPH1)
INTEGER(KK,JJ);KK=8;ARRAY(CIN,REAL,KK)
CHEMKIN(SPECIES,H2,H,O2,O,OH,HO2,H2O,N2)
** CHEMKIN(SPECIES,... sets CHSOB=16 (=C1) & LSG61=T
CHSOB = PHOENICS Variable No of 1st CHEMKIN species
LSG61 = T activates calls to GXCHKI from GREX3
** Diffusion terms removed from mass-fraction equations
DO II=1,KK-1
+ JJ=II+CHSOB-1
+ TERMS(C:JJ:,N,P,N,P,Y,N)
ENDDO
GROUP 9. Properties of the medium (or media)
CP1=GRND9; RHO1=CHEMIST
** Sets the reference pressure CHSOC (in Atmospheres) and
CSG4='ho11' which identifies the CHEMKIN link file:
ho11ckln; and the transport-properties link file: ho11mcln.
CHEMKIN(PROP,ho11,1.0)
GROUP 11. Initialization of variable or porosity fields
DO II=1,KK
+ JJ=II+CHSOB-1
+ FIINIT(:JJ:)=0.0
ENDDO
YH2IN=0.025701;YO2IN=0.205607; FIINIT(H2)=YH2IN; FIINIT(O2)=YO2IN
REAL(SUMY,MDOT);SUMY=0.0
DO II=1,KK-1
+ JJ=II+CHSOB-1
+ SUMY=SUMY+FIINIT(:JJ:)
ENDDO
FIINIT(N2)=1.-SUMY; FIINIT(TEM1)=1700.
DO II=1,KK
+ JJ=II+CHSOB-1
+ CIN(:II:)=FIINIT(:JJ:)
ENDDO
** initialise the density field
PATCH(ICHEMK1,INIVAL,1,NX,1,NY,1,NZ,1,1)
INIT(ICHEMK1,DEN1,0.0,GRND1)
GROUP 13. Boundary conditions and special sources
**
FLORAT=364.0;MDOT=FLORAT/REAVOL
INLET(NOCPCK1,SOUTH,1,NX,1,1,1,NZ,1,LSTEP)
VALUE(NOCPCK1,P1,MDOT); VALUE(NOCPCK1,V1,GRND9)
VALUE(NOCPCK1,TEM1,GRND9);TMP1A=298.
DO II=1,KK
+ JJ=II+CHSOB-1
+ VALUE(NOCPCK1,:JJ:,CIN(:II:))
ENDDO
OUTLET(OUT1,NORTH,1,NX,NY,NY,NZ,NZ,1,LSTEP); VALUE(OUT1,P1,0.0)
IF(TWOPNT) THEN
** Activate the implicit TWOPNT PBP algorithm for the energy
and species equations, i.e. CHSOA=GRND9
+ CHEMKIN(REACT,TWOPNT,TEM1)
ELSE
+ CHEMKIN(REACT,PHOENICS,TEM1)
ENDIF
GROUP 15. Termination of sweeps
IF(TWOPNT) THEN
+ LSWEEP=40;NPLT=5;TSTSWP=-1
ELSE
+ LSWEEP=1000;NPLT=50;TSTSWP=-50
ENDIF
GROUP 16. Termination of iterations
DO II=1,KK
+ JJ=II+CHSOB-1
+ ENDIT(:JJ:)=1.E-6
ENDDO
ENDIT(TEM1)=1.E-10
GROUP 17. Under-relaxation devices
DTF=3.E-5; RELAX(V1,FALSDT,DTF); VARMIN(TEM1)=200.;DENPCO=T
NB: SELREF=F in CHEMKIN interface if TWOPNT solver activated.
IF(TWOPNT) THEN
+ DTC=10.*DTF
+ RESREF(TEM1)=-1.E-3; RELAX(TEM1,FALSDT,DTF)
ELSE
** set FIXVAL=1.E15 to prevent solution cut-out of TEM1
+ FIXVAL=1.E15;DTC=2.*DTF
+ RELAX(TEM1,FALSDT,0.007*DTF)
ENDIF
DO II=1,KK
+ JJ=II+CHSOB-1
+ RELAX(:JJ:,FALSDT,DTC)
ENDDO
GROUP 19. Data communicated by satellite to GROUND
** The link files ho11ckln & ho11mcln were created from the
mechanism link file HO11.CKM, which has the form:
ELEMENTS O H N END
SPECIES H2 H O2 O OH HO2 H2O N2 END
REACTIONS JOULES/MOLE
H2 + OH = H2O + H 2.2E13 0.0 21.5E3
O2 + H = O + OH 2.2E14 0.0 70.3E3
H2 + O = H + OH 1.8E10 1.0 37.2E3
OH + OH = H2O + O 6.3E12 0.0 4.6E3
H + H + M = H2 + M 6.4E17 -1.0 0.0
OH + H + M = H2O + M 5.0E16 0.0 0.0
O2 + H + M = HO2 + M 1.4E15 0.0 7.9E3
HO2 + H = OH + OH 2.5E14 0.0 7.9E3
HO2 + H = H2 + O2 2.5E13 0.0 2.9E3
OH + HO2 = H2O + O2 1.5E13 0.0 0.0
HO2 + O = O2 + OH 6.3E13 0.0 2.9E3
END
**
** The link files ho11ckln, ho11mcln & ho11.ckm reside in the
directory: d_earth\d_opt\d_chem.
GROUP 20. Preliminary print-out
ECHO=T
GROUP 22. Spot-value print-out
ITABL=3; OUTPUT(DEN1,Y,Y,Y,Y,Y,Y)
GROUP 24. Dumps for restarts
INIFLD=T;IYMON=1;NYPRIN=1