DISPLAY This simple CHEMKIN test problem concerns the 1d flow of H2 into a duct and its subsequent dissociation into H. For demonstration purposes, species diffusion is absent and the calculation is performed at a constant temperature of 300K. The operating pressure is 1 atmosphere. As with all CHEMKIN calculations, cgs units are used. A linear reaction rate is defined for H2=>2H in the file REAC.CKM, i.e. SH2=-WH2*Kf*XH2 and SH=+WH*2.*Kf*XH2 where: Kf=10.0 s^-1, Wk is the molecular mass of species k, and Xk is the molar concentration of species k in mol/cm^3. Note Xk=RHO*Yk/Wk where RHO is the mixture density in g/cm^3 and Yk is the mass fraction of species k. The run is set up so that the default calculation is performed with the CHEMKIN TWOPNT point- by-point (PBP) solver, although for testing purposes the option exists to select the PHOENICS PBP solver. ENDDIS GROUP 1. Run title and other preliminaries TEXT(1DX Simple H2=>2H Reaction Test Case TITLE BOOLEAN(TWOPNT);CHAR(CHSO) MESG( Enter required method of solution for chemistry MESG( Default: CHEMKIN Point-by-Point solver MESG( The alternative is: MESG( Enter PBP for PHOENICS Point-by-Point solver READVDU(CHSO,CHAR,CHS) CASE :CHSO: OF WHEN PBP,3 + TWOPNT=F + MESG(PHOENICS Point-by-point Solver WHEN CHS,3 + TWOPNT=T + MESG(CHEMKIN Point-by-Point Solver ENDCASE GROUP 3. X-direction grid specification GRDPWR(X,10,1.,1.) GROUP 7. Variables stored, solved & named ** The mass fraction of N2 is zero, but it is present so that both H and H2 may solved in order to test the correctness of the CHEMKIN implementation. SOLVE(P1,U1) CHEMKIN(SPECIES,H2,H,N2);STORE(DEN1,ELH,ELN) GROUP 8. Terms (in differential equations) & devices ** Diffusion terms removed from mass-fraction equations TERMS(H2,P,P,N,P,P,P);TERMS(H,P,P,N,P,P,P) GROUP 9. Properties of the medium (or media) RHO1=CHEMIST GROUP 11. Initialization of variable or porosity fields ** Specify uniform temperature field TEMP0=300. INIADD=F; FIINIT(H2)=1.0; FIINIT(H)=0.0; FIINIT(N2)=0. FIINIT(U1)=1.0 GROUP 13. Boundary conditions and special sources ** mass inflow of H2 INLET(NOCPCKIN,WEST,1,1,1,NY,1,NZ,1,LSTEP) VALUE(NOCPCKIN,U1,1.0); VALUE(NOCPCKIN,P1,GRND9) VALUE(NOCPCKIN,H2,1.0) OUTLET(OUTFLOW,EAST,NX,NX,1,NY,1,NZ,1,LSTEP) ** Reaction-rate source terms using PHOENICS solver IF(TWOPNT) THEN + CHSOA=GRND9 ELSE + PATCH(CHEMK1,VOLUME,1,NX,1,NY,1,NZ,1,LSTEP) + COVAL(CHEMK1,H2,GRND9,GRND9);COVAL(CHEMK1,H,GRND9,GRND9) ENDIF GROUP 15. Termination of sweeps ENDIT(H2)=1.E-10; ENDIT(H)=1.E-10 GROUP 19. Data communicated by satellite to GROUND ** reference pressure in atmospheres CHSOC=1. ** CSG4 identifies the CHEMKIN link file: reacckln; and the transport-properties link file: reacmcln. CSG4='reac' ** The link files reacckln & reacmcln were created from the mechanism link file REAC.CKM, which has the form: ELEMENTS H N END SPECIES H2 H N2 END REACTIONS H2 => 2H 10. 0. 0. END ** ** The link files reacckln, reacmcln & reac.ckm reside in the directory: d_earth\d_opt\d_chem. IF(TWOPNT) THEN + LSWEEP=15;NPLT=3 + CHEMKIN(RELAX,1.0); RESREF(P1)=1.E-3; RESREF(U1)=1.E-4 + RESREF(H2)=-1.E-3; RESREF(H)=-1.E-3 ELSE + LSWEEP=60;NPLT=5 + CHEMKIN(RELAX,1.0);SELREF=T; RESFAC=1.E-6 ENDIF GROUP 21. Print-out of variables NXPRIN=1;NYPRIN=1;NZPRIN=1 OUTPUT(N2,P,P,P,N,N,N) GROUP 22. Spot-value print-out ITABL=3;IXMON=NX-1;TSTSWP=-1 GROUP 24. Dumps for restarts **Instruct CHEMKIN Interface that the temperature is constant everywhere SPEDAT(SET,CHEM,CONTEM,L,T)