Non-ideal capabilities for 1-D flame model

data/h2o2.yaml

@@ -1,6 +1,11 @@
 description: |-
   Hydrogen-Oxygen submechanism extracted from GRI-Mech 3.0.
   Modified from the original to include N2.
+
+  Redlich-Kwong coefficients are based on tabulated critical properties or
+  estimated according to the method of Joback and Reid, "Estimation of pure-
+  component properties from group-contributions," Chem. Eng. Comm. 57 (1987)
+  233-243
 
 generator: ck2yaml
 input-files: [h2o2.inp, gri30_tran.dat]
@@ -18,6 +23,14 @@ phases:
   transport: mixture-averaged
   state: {T: 300.0, P: 1 atm}
 
+- name: ohmech-RK
+  thermo: Redlich-Kwong
+  elements: [O, H, Ar, N]
+  species: [H2, H, O, O2, OH, H2O, HO2, H2O2, AR, N2]
+  kinetics: gas
+  transport: mixture-averaged
+  state: {T: 300.0, P: 1 atm}
+
 species:
 - name: H2
   composition: {H: 2}
@@ -37,6 +50,10 @@ species:
     diameter: 2.92
     polarizability: 0.79
     rotational-relaxation: 280.0
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.43319e+11
+    b: 18.42802577
 - name: H
   composition: {H: 1}
   thermo:
@@ -53,6 +70,10 @@ species:
     geometry: atom
     well-depth: 145.0
     diameter: 2.05
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.32125e+11
+    b: 17.63395812
 - name: O
   composition: {O: 1}
   thermo:
@@ -69,6 +90,10 @@ species:
     geometry: atom
     well-depth: 80.0
     diameter: 2.75
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 4.74173e+11
+    b: 10.69952492
 - name: O2
   composition: {O: 2}
   thermo:
@@ -87,6 +112,10 @@ species:
     diameter: 3.458
     polarizability: 1.6
     rotational-relaxation: 3.8
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.74102e+12
+    b: 22.08100907
 - name: OH
   composition: {O: 1, H: 1}
   thermo:
@@ -103,6 +132,10 @@ species:
     geometry: linear
     well-depth: 80.0
     diameter: 2.75
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 4.77552e+11
+    b: 10.72986231
 - name: H2O
   composition: {H: 2, O: 1}
   thermo:
@@ -121,6 +154,10 @@ species:
     diameter: 2.605
     dipole: 1.844
     rotational-relaxation: 4.0
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.42674e+13
+    b: 21.12705912
 - name: HO2
   composition: {H: 1, O: 2}
   thermo:
@@ -139,6 +176,10 @@ species:
     diameter: 3.458
     rotational-relaxation: 1.0
     note: '*'
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.46652e+12
+    b: 21.27344867
 - name: H2O2
   composition: {H: 2, O: 2}
   thermo:
@@ -156,6 +197,10 @@ species:
     well-depth: 107.4
     diameter: 3.458
     rotational-relaxation: 3.8
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.46652e+12
+    b: 21.27344867
 - name: AR
   composition: {Ar: 1}
   thermo:
@@ -170,6 +215,10 @@ species:
     geometry: atom
     well-depth: 136.5
     diameter: 3.33
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.69466E+12
+    b: 22.30627035
 - name: N2
   composition: {N: 2}
   thermo:
@@ -188,6 +237,10 @@ species:
     diameter: 3.621
     polarizability: 1.76
     rotational-relaxation: 4.0
+  equation-of-state:
+    model: Redlich-Kwong
+    a: 1.55976e+12
+    b: 26.81724983
 
 reactions:
 - equation: 2 O + M <=> O2 + M  # Reaction 1

include/cantera/oneD/StFlow.h

@@ -9,7 +9,7 @@
 #include "Domain1D.h"
 #include "cantera/base/Array.h"
 #include "cantera/base/Solution.h"
-#include "cantera/thermo/IdealGasPhase.h"
+#include "cantera/thermo/ThermoPhase.h"
 #include "cantera/kinetics/Kinetics.h"
 
 namespace Cantera
@@ -81,12 +81,11 @@ class StFlow : public Domain1D
     }
 
     /**
-     * Set the thermo manager. Note that the flow equations assume
-     * the ideal gas equation.
+     * Set the thermo manager.
      *
      * @deprecated  To be removed after Cantera 3.0 (unused)
      */
-    void setThermo(IdealGasPhase& th);
+    void setThermo(ThermoPhase& th);
 
     virtual void setKinetics(shared_ptr<Kinetics> kin);
 
@@ -330,6 +329,7 @@ class StFlow : public Domain1D
             m_rho[j] = m_thermo->density();
             m_wtm[j] = m_thermo->meanMolecularWeight();
             m_cp[j] = m_thermo->cp_mass();
+            m_thermo->getPartialMolarEnthalpies(&m_hk(0, j));
         }
     }
 
@@ -425,6 +425,9 @@ class StFlow : public Domain1D
     //! Update the diffusive mass fluxes.
     virtual void updateDiffFluxes(const doublereal* x, size_t j0, size_t j1);
 
+    //! Get the gradient of species specific molar enthalpies 
+    virtual void grad_hk(const double* x, size_t j);
+
     //---------------------------------------------------------
     //             member data
     //---------------------------------------------------------
@@ -450,12 +453,18 @@ class StFlow : public Domain1D
     Array2D m_dthermal;
     Array2D m_flux;
 
+    //! Array of size #m_nsp by #m_points for saving molar enthalpies
+    Array2D m_hk;
+
+    //! Array of size #m_nsp by #m_points -1 for saving enthalpy fluxes
+    Array2D m_dhk_dz;
+
     // production rates
     Array2D m_wdot;
 
     size_t m_nsp;
 
-    IdealGasPhase* m_thermo = nullptr;
+    ThermoPhase* m_thermo = nullptr;
     Kinetics* m_kin = nullptr;
     Transport* m_trans = nullptr;
 

src/oneD/StFlow.cpp

@@ -20,18 +20,13 @@ StFlow::StFlow(ThermoPhase* ph, size_t nsp, size_t points) :
     Domain1D(nsp+c_offset_Y, points),
     m_nsp(nsp)
 {
-    if (ph->type() == "ideal-gas") {
-        m_thermo = static_cast<IdealGasPhase*>(ph);
-    } else {
-        throw CanteraError("StFlow::StFlow",
-                           "Unsupported phase type: need 'IdealGasPhase'");
-    }
     m_type = cFlowType;
     m_points = points;
 
     if (ph == 0) {
         return; // used to create a dummy object
     }
+    m_thermo = ph;
 
     size_t nsp2 = m_thermo->nSpecies();
     if (nsp2 != m_nsp) {
@@ -60,6 +55,8 @@ StFlow::StFlow(ThermoPhase* ph, size_t nsp, size_t points) :
     m_multidiff.resize(m_nsp*m_nsp*m_points);
     m_flux.resize(m_nsp,m_points);
     m_wdot.resize(m_nsp,m_points, 0.0);
+    m_hk.resize(m_nsp, m_points, 0.0);
+    m_dhk_dz.resize(m_nsp, m_points - 1, 0.0);
     m_ybar.resize(m_nsp);
     m_qdotRadiation.resize(m_points, 0.0);
 
@@ -138,7 +135,7 @@ string StFlow::type() const {
     return "unstrained-flow";
 }
 
-void StFlow::setThermo(IdealGasPhase& th) {
+void StFlow::setThermo(ThermoPhase& th) {
     warn_deprecated("StFlow::setThermo", "To be removed after Cantera 3.0.");
     m_thermo = &th;
 }
@@ -202,6 +199,8 @@ void StFlow::resize(size_t ncomponents, size_t points)
     }
     m_flux.resize(m_nsp,m_points);
     m_wdot.resize(m_nsp,m_points, 0.0);
+    m_hk.resize(m_nsp, m_points, 0.0);
+    m_dhk_dz.resize(m_nsp, m_points - 1, 0.0);
     m_do_energy.resize(m_points,false);
     m_qdotRadiation.resize(m_points, 0.0);
     m_fixedtemp.resize(m_points);
@@ -561,24 +560,20 @@ void StFlow::evalResidual(double* x, double* rsd, int* diag,
             //      - sum_k(J_k c_p_k / M_k) dT/dz
             //-----------------------------------------------
             if (m_do_energy[j]) {
-                setGas(x,j);
 
-                // heat release term
-                const vector_fp& h_RT = m_thermo->enthalpy_RT_ref();
-                const vector_fp& cp_R = m_thermo->cp_R_ref();
+                setGas(x,j);
+                double dtdzj = dTdz(x,j);
                 double sum = 0.0;
-                double sum2 = 0.0;
+
+                grad_hk(x, j);
                 for (size_t k = 0; k < m_nsp; k++) {
                     double flxk = 0.5*(m_flux(k,j-1) + m_flux(k,j));
-                    sum += wdot(k,j)*h_RT[k];
-                    sum2 += flxk*cp_R[k]/m_wt[k];
+                    sum += wdot(k,j)*m_hk(k,j);
+                    sum += flxk * m_dhk_dz(k,j) / m_wt[k];
                 }
-                sum *= GasConstant * T(x,j);
-                double dtdzj = dTdz(x,j);
-                sum2 *= GasConstant * dtdzj;
-
+
                 rsd[index(c_offset_T, j)] = - m_cp[j]*rho_u(x,j)*dtdzj
-                                            - divHeatFlux(x,j) - sum - sum2;
+                                            - divHeatFlux(x,j) - sum;
                 rsd[index(c_offset_T, j)] /= (m_rho[j]*m_cp[j]);
                 rsd[index(c_offset_T, j)] -= rdt*(T(x,j) - T_prev(j));
                 rsd[index(c_offset_T, j)] -= (m_qdotRadiation[j] / (m_rho[j] * m_cp[j]));
@@ -1052,4 +1047,16 @@ void StFlow::evalContinuity(size_t j, double* x, double* rsd, int* diag, double
     }
 }
 
+void StFlow::grad_hk(const double* x, size_t j) 
+{
+    for(size_t k = 0; k < m_nsp; k++) {
+        if (u(x, j) > 0.0) {
+            m_dhk_dz(k,j) = (m_hk(k,j) - m_hk(k,j-1)) / m_dz[j - 1];
+        }
+        else {
+            m_dhk_dz(k,j) = (m_hk(k,j+1) - m_hk(k,j)) / m_dz[j];
+        }
+    }
+}
+
 } // namespace

test/data/CounterflowPremixedFlame-h2-mix-RK.csv

@@ -0,0 +1,43 @@
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