FDS Source: Add diluents to AFT calculation

Author: cxp484

Source/fire.f90

@@ -1187,18 +1187,36 @@ SUBROUTINE CALC_AFT_REAC_AND_PROD(ZZ,ZZ_REAC,ZZ_PROD)
 REAL(EB), INTENT(IN) :: ZZ(N_TRACKED_SPECIES)
 REAL(EB), INTENT(OUT) :: ZZ_REAC(N_TRACKED_SPECIES),ZZ_PROD(N_TRACKED_SPECIES)
 REAL(EB) :: EQUIV, X,Y,Z,A,B,C,D,E, SUM_ZZ
-
+REAL(EB) :: ZZ_MASS, ZZ_FUEL_O2_MASS
+REAL(EB) :: REAC_MASS, PROD_MASS, FUEL_MASS, O2_MASS, CO2_MASS, H2O_MASS
+INTEGER :: NS
 
 CALL CALC_EQUIV_RATIO(ZZ(1:N_TRACKED_SPECIES), EQUIV)
 IF (SIM_MODE /= DNS_MODE .AND. USE_MIXED_ZN_AFT_TMP) THEN
    EQUIV = MAX(1.0_EB,EQUIV)
 ENDIF
 
-! Based on CxHyOz + a(O2+3.76N2) = bCO2 + cH2O + dCxHyOz + eO2 + 3.76aN2
+! Adjust for diluents
+ZZ_FUEL_O2_MASS = 0.0_EB
+ZZ_MASS = SUM(ZZ(1:N_TRACKED_SPECIES))
+ZZ_REAC(1:N_TRACKED_SPECIES) = ZZ(1:N_TRACKED_SPECIES)
+ZZ_PROD(1:N_TRACKED_SPECIES) = ZZ(1:N_TRACKED_SPECIES)
+DO NS=1, N_TRACKED_SPECIES
+   IF (SPECIES_MIXTURE(NS)%OXR > 0.0_EB) THEN ! FUEL
+      ZZ_REAC(NS) = 0.0_EB
+      ZZ_PROD(NS) = 0.0_EB
+      ZZ_FUEL_O2_MASS = ZZ_FUEL_O2_MASS + ZZ(NS)
+   ENDIF   
+ENDDO
+ZZ_REAC(I_O2) = 0.0_EB
+ZZ_PROD(I_O2) = 0.0_EB
+ZZ_FUEL_O2_MASS = ZZ_FUEL_O2_MASS + ZZ(I_O2)
+
+! Based on CxHyOz + aO2 = bCO2 + cH2O + dCxHyOz + eO2 
 X=SPECIES_MIXTURE(I_FUEL)%ATOMS(6) !C
 Y=SPECIES_MIXTURE(I_FUEL)%ATOMS(1) !H
 Z=SPECIES_MIXTURE(I_FUEL)%ATOMS(8) !O
-A=0.5_EB*((2.0_EB*X+0.5_EB*Y)/EQUIV -Z)
+A=0.5_EB*((2.0_EB*X+0.5_EB*Y)/EQUIV -Z) ! a is a function of equivalence ratio
 IF(ABS(EQUIV - 1.0_EB) <1E-3_EB) THEN ! Stoich
    B = X
    C = 0.5_EB*Y
@@ -1217,25 +1235,29 @@ SUBROUTINE CALC_AFT_REAC_AND_PROD(ZZ,ZZ_REAC,ZZ_PROD)
 ENDIF
 
 ! Setup reactants
-ZZ_REAC = 0.0_EB
-ZZ_REAC(I_FUEL)=1._EB*SPECIES_MIXTURE(I_FUEL)%MW
-ZZ_REAC(I_O2)=A*SPECIES_MIXTURE(I_O2)%MW
-ZZ_REAC(I_N2)=3.76*A*SPECIES_MIXTURE(I_N2)%MW
+FUEL_MASS = 1._EB*SPECIES_MIXTURE(I_FUEL)%MW
+O2_MASS = A*SPECIES_MIXTURE(I_O2)%MW
+REAC_MASS = FUEL_MASS+O2_MASS
+ZZ_REAC(I_FUEL)=FUEL_MASS/REAC_MASS*ZZ_FUEL_O2_MASS
+ZZ_REAC(I_O2)=O2_MASS/REAC_MASS*ZZ_FUEL_O2_MASS
 SUM_ZZ=SUM(ZZ_REAC)
 ZZ_REAC = ZZ_REAC/SUM_ZZ
 
 ! Setup products
-ZZ_PROD = 0.0_EB
-ZZ_PROD(I_CO2)=B*SPECIES_MIXTURE(I_CO2)%MW
-ZZ_PROD(I_H2O)=C*SPECIES_MIXTURE(I_H2O)%MW
-ZZ_PROD(I_FUEL)=D*SPECIES_MIXTURE(I_FUEL)%MW
-ZZ_PROD(I_O2)=E*SPECIES_MIXTURE(I_O2)%MW
-ZZ_PROD(I_N2)=3.76_EB*A*SPECIES_MIXTURE(I_N2)%MW
+CO2_MASS = B*SPECIES_MIXTURE(I_CO2)%MW
+H2O_MASS = C*SPECIES_MIXTURE(I_H2O)%MW
+FUEL_MASS = D*SPECIES_MIXTURE(I_FUEL)%MW
+O2_MASS = E*SPECIES_MIXTURE(I_O2)%MW
+PROD_MASS = CO2_MASS+H2O_MASS+FUEL_MASS+O2_MASS
+ZZ_PROD(I_CO2)=ZZ_PROD(I_CO2)+CO2_MASS/PROD_MASS*ZZ_FUEL_O2_MASS
+ZZ_PROD(I_H2O)=ZZ_PROD(I_H2O)+H2O_MASS/PROD_MASS*ZZ_FUEL_O2_MASS
+ZZ_PROD(I_FUEL)=FUEL_MASS/PROD_MASS*ZZ_FUEL_O2_MASS
+ZZ_PROD(I_O2)=O2_MASS/PROD_MASS*ZZ_FUEL_O2_MASS
 SUM_ZZ=SUM(ZZ_PROD)
 ZZ_PROD = ZZ_PROD/SUM_ZZ
 
-
 END SUBROUTINE CALC_AFT_REAC_AND_PROD
+
 #endif
 
 SUBROUTINE CHECK_AUTO_IGNITION(EXTINCT,TMP_IN,AIT,IIC,JJC,KKC,REAC_INDEX)