ENH: Updated heat of reaction for surface reaction models

src/lagrangian/coalCombustion/submodels/surfaceReactionModel/COxidationDiffusionLimitedRate/COxidationDiffusionLimitedRate.C

@@ -160,12 +160,12 @@ Foam::scalar Foam::COxidationDiffusionLimitedRate<CloudType>::calculate
     dMassSRCarrier[O2GlobalId_] -= dmO2;
     dMassSRCarrier[CO2GlobalId_] += dmCO2;
 
-    const scalar HC = thermo.solids().properties()[CsLocalId_].H(T);
+    const scalar HsC = thermo.solids().properties()[CsLocalId_].Hs(T);
-    const scalar HCO2 = thermo.carrier().H(CO2GlobalId_, T);
-    const scalar HO2 = thermo.carrier().H(O2GlobalId_, T);
 
     // Heat of reaction [J]
-    return dmC*HC + dmO2*HO2 - dmCO2*HCO2;
+    // Sensible enthalpy contributions due to O2 depletion and CO2 generation
+    // handled by particle transfer terms
+    return dmC*HsC - dmCO2*HcCO2_;
 }
 
 

src/lagrangian/coalCombustion/submodels/surfaceReactionModel/COxidationKineticDiffusionLimitedRate/COxidationKineticDiffusionLimitedRate.C

@@ -36,12 +36,8 @@ COxidationKineticDiffusionLimitedRate
     CloudType& owner
 )
 :
-    SurfaceReactionModel<CloudType>
+    SurfaceReactionModel<CloudType>(dict, owner, typeName),
-    (
+    Sb_(readScalar(this->coeffDict().lookup("Sb"))),
-        dict,
-        owner,
-        typeName
-    ),
     C1_(readScalar(this->coeffDict().lookup("C1"))),
     C2_(readScalar(this->coeffDict().lookup("C2"))),
     E_(readScalar(this->coeffDict().lookup("E"))),
@@ -76,6 +72,7 @@ COxidationKineticDiffusionLimitedRate
 )
 :
     SurfaceReactionModel<CloudType>(srm),
+    Sb_(srm.Sb_),
     C1_(srm.C1_),
     C2_(srm.C2_),
     E_(srm.E_),
@@ -83,7 +80,8 @@ COxidationKineticDiffusionLimitedRate
     O2GlobalId_(srm.O2GlobalId_),
     CO2GlobalId_(srm.CO2GlobalId_),
     WC_(srm.WC_),
-    WO2_(srm.WO2_)
+    WO2_(srm.WO2_),
+    HcCO2_(srm.HcCO2_)
 {}
 
 
@@ -153,10 +151,10 @@ Foam::scalar Foam::COxidationKineticDiffusionLimitedRate<CloudType>::calculate
     const scalar dOmega = dmC/WC_;
 
     // Change in O2 mass [kg]
-    const scalar dmO2 = dOmega*WO2_;
+    const scalar dmO2 = dOmega*Sb_*WO2_;
 
     // Mass of newly created CO2 [kg]
-    const scalar dmCO2 = dOmega*(WC_ + WO2_);
+    const scalar dmCO2 = dOmega*(WC_ + Sb_*WO2_);
 
     // Update local particle C mass
     dMassSolid[CsLocalId_] += dOmega*WC_;
@@ -165,12 +163,12 @@ Foam::scalar Foam::COxidationKineticDiffusionLimitedRate<CloudType>::calculate
     dMassSRCarrier[O2GlobalId_] -= dmO2;
     dMassSRCarrier[CO2GlobalId_] += dmCO2;
 
-    const scalar HC = thermo.solids().properties()[CsLocalId_].H(T);
+    const scalar HsC = thermo.solids().properties()[CsLocalId_].Hs(T);
-    const scalar HCO2 = thermo.carrier().H(CO2GlobalId_, T);
-    const scalar HO2 = thermo.carrier().H(O2GlobalId_, T);
 
     // Heat of reaction [J]
-    return dOmega*(WC_*HC + WO2_*HO2 - (WC_ + WO2_)*HCO2);
+    // Sensible enthalpy contributions due to O2 depletion and CO2 generation
+    // handled by particle transfer terms
+    return dmC*HsC - dmCO2*HcCO2_;
 }
 
 

src/lagrangian/coalCombustion/submodels/surfaceReactionModel/COxidationKineticDiffusionLimitedRate/COxidationKineticDiffusionLimitedRate.H

@@ -61,6 +61,9 @@ class COxidationKineticDiffusionLimitedRate
 
         // Model constants
 
+            //- Stoichiometry of reaction
+            const scalar Sb_;
+
             //- Mass diffusion limited rate constant, C1
             const scalar C1_;
 

src/lagrangian/coalCombustion/submodels/surfaceReactionModel/COxidationMurphyShaddix/COxidationMurphyShaddix.C

@@ -44,12 +44,7 @@ Foam::COxidationMurphyShaddix<CloudType>::COxidationMurphyShaddix
     CloudType& owner
 )
 :
-    SurfaceReactionModel<CloudType>
+    SurfaceReactionModel<CloudType>(dict, owner, typeName),
-    (
-        dict,
-        owner,
-        typeName
-    ),
     D0_(readScalar(this->coeffDict().lookup("D0"))),
     rho0_(readScalar(this->coeffDict().lookup("rho0"))),
     T0_(readScalar(this->coeffDict().lookup("T0"))),
@@ -62,7 +57,8 @@ Foam::COxidationMurphyShaddix<CloudType>::COxidationMurphyShaddix
     O2GlobalId_(owner.composition().globalCarrierId("O2")),
     CO2GlobalId_(owner.composition().globalCarrierId("CO2")),
     WC_(0.0),
-    WO2_(0.0)
+    WO2_(0.0),
+    HcCO2_(0.0)
 {
     // Determine Cs ids
     label idSolid = owner.composition().idSolid();
@@ -72,6 +68,7 @@ Foam::COxidationMurphyShaddix<CloudType>::COxidationMurphyShaddix
     WO2_ = owner.thermo().carrier().W(O2GlobalId_);
     const scalar WCO2 = owner.thermo().carrier().W(CO2GlobalId_);
     WC_ = WCO2 - WO2_;
+    HcCO2_ = owner.thermo().carrier().Hc(CO2GlobalId_);
 
     const scalar YCloc = owner.composition().Y0(idSolid)[CsLocalId_];
     const scalar YSolidTot = owner.composition().YMixture0()[idSolid];
@@ -98,7 +95,8 @@ Foam::COxidationMurphyShaddix<CloudType>::COxidationMurphyShaddix
     O2GlobalId_(srm.O2GlobalId_),
     CO2GlobalId_(srm.CO2GlobalId_),
     WC_(srm.WC_),
-    WO2_(srm.WO2_)
+    WO2_(srm.WO2_),
+    HcCO2_(srm.HcCO2_)
 {}
 
 
@@ -225,12 +223,12 @@ Foam::scalar Foam::COxidationMurphyShaddix<CloudType>::calculate
     // Add to particle mass transfer
     dMassSolid[CsLocalId_] += dOmega*WC_;
 
-    const scalar HC = thermo.solids().properties()[CsLocalId_].H(T);
+    const scalar HsC = thermo.solids().properties()[CsLocalId_].Hs(T);
-    const scalar HCO2 = thermo.carrier().H(CO2GlobalId_, T);
-    const scalar HO2 = thermo.carrier().H(O2GlobalId_, T);
 
-    // Heat of reaction
+    // Heat of reaction [J]
-    return dOmega*(WC_*HC + WO2_*HO2 - (WC_ + WO2_)*HCO2);
+    // Sensible enthalpy contributions due to O2 depletion and CO2 generation
+    // handled by particle transfer terms
+    return dOmega*(WC_*HsC - (WC_ + WO2_)*HcCO2_);
 }
 
 

src/lagrangian/coalCombustion/submodels/surfaceReactionModel/COxidationMurphyShaddix/COxidationMurphyShaddix.H

@@ -115,6 +115,9 @@ class COxidationMurphyShaddix
             //- Molecular weight of O2 [kg/kmol]
             scalar WO2_;
 
+            //- Chemical enthalpy of CO2 [J/kg]
+            scalar HcCO2_;
+
 
 public: