Adding HighPressureGas transport module.

include/cantera/thermo/RedlichKwongMFTP.h

@@ -370,6 +370,12 @@ public:
 
     /// Critical pressure (Pa).
     virtual doublereal critPressure() const;
+    
+    /// Critical volume (m3/kmol)
+    virtual doublereal critVolume() const;
+    
+    // Critical compressibility (unitless)
+    virtual doublereal critCompressibility() const;
 
     /// Critical density (kg/m3).
     virtual doublereal critDensity() const;

include/cantera/thermo/ThermoPhase.h

@@ -1199,6 +1199,17 @@ public:
     virtual doublereal critPressure() const {
         throw NotImplementedError("ThermoPhase::critPressure");
     }
+    
+    /// Critical volume (m3/kmol).
+    virtual doublereal critVolume() const {
+        throw NotImplementedError("ThermoPhase::critVolume");
+    }
+    
+    /// Critical compressibility (unitless).
+    virtual doublereal critCompressibility() const {
+        throw NotImplementedError("ThermoPhase::critCompressibility");
+    }
+
 
     /// Critical density (kg/m3).
     virtual doublereal critDensity() const {

include/cantera/transport.h

@@ -15,4 +15,5 @@
 #include "transport/MixTransport.h"
 #include "transport/PecosTransport.h"
 #include "transport/LiquidTransport.h"
+#include "transport/HighPressureGasTransport.h"
 #endif

include/cantera/transport/MultiTransport.h

@@ -164,6 +164,7 @@ public:
     vector_fp   m_eps;
     vector_fp   m_sigma;
     vector_fp   m_alpha;
+    vector_fp   m_w_ac;
     DenseMatrix   m_dipole;
 
 protected:

include/cantera/transport/TransportBase.h

@@ -44,6 +44,7 @@ const int cMulticomponent      = 200;
 const int CK_Multicomponent    = 202;
 const int cMixtureAveraged     = 210;
 const int CK_MixtureAveraged   = 211;
+const int cHighP               = 270;
 const int cSolidTransport      = 300;
 const int cDustyGasTransport   = 400;
 const int cUserTransport       = 500;

include/cantera/transport/TransportParams.h

@@ -236,6 +236,14 @@ public:
      *  Length nsp * nsp .This is a symmetric matrix
      */
     DenseMatrix delta;
+    
+    //! Pitzer acentric factor
+    /*!
+     * Length is the number of species in the phase.
+     * Unitless
+     */
+    vector_fp w_ac;
+
 };
 
 } // End of namespace Cantera

src/thermo/RedlichKwongMFTP.cpp

@@ -672,6 +672,38 @@ doublereal RedlichKwongMFTP::critPressure() const
 
     return pc;
 }
+    
+doublereal RedlichKwongMFTP::critVolume() const
+{
+    double pc, tc, vc;
+    double a0 = 0.0;
+    double aT = 0.0;
+    for (size_t i = 0; i < m_kk; i++) {
+        for (size_t j = 0; j <m_kk; j++) {
+            size_t counter = i + m_kk * j;
+            a0 += moleFractions_[i] * moleFractions_[j] * a_coeff_vec(0, counter);
+            aT += moleFractions_[i] * moleFractions_[j] * a_coeff_vec(1, counter);
+        }
+    }
+    calcCriticalConditions(m_a_current, m_b_current, a0, aT, pc, tc, vc);
+    return vc;
+}
+
+doublereal RedlichKwongMFTP::critCompressibility() const
+{
+    double pc, tc, vc;
+    double a0 = 0.0;
+    double aT = 0.0;
+    for (size_t i = 0; i < m_kk; i++) {
+        for (size_t j = 0; j <m_kk; j++) {
+            size_t counter = i + m_kk * j;
+            a0 += moleFractions_[i] * moleFractions_[j] * a_coeff_vec(0, counter);
+            aT += moleFractions_[i] * moleFractions_[j] * a_coeff_vec(1, counter);
+        }
+    }
+    calcCriticalConditions(m_a_current, m_b_current, a0, aT, pc, tc, vc);
+    return pc*vc/tc/GasConstant;
+}
 
 doublereal RedlichKwongMFTP::critDensity() const
 {

src/transport/TransportFactory.cpp

@@ -15,6 +15,7 @@
 #include "cantera/transport/SimpleTransport.h"
 #include "cantera/transport/LiquidTransport.h"
 #include "cantera/transport/AqueousTransport.h"
+#include "cantera/transport/HighPressureGasTransport.h"
 #include "cantera/transport/TransportFactory.h"
 
 #include "cantera/numerics/polyfit.h"
@@ -175,6 +176,7 @@ TransportFactory::TransportFactory() :
     m_models["Aqueous"] = cAqueousTransport;
     m_models["Simple"] = cSimpleTransport;
     m_models["User"] = cUserTransport;
+    m_models["HighP"] = cHighP;
     m_models["Pecos"] = cPecosTransport;
     m_models["None"] = None;
     for (map<string, int>::iterator iter = m_models.begin();
@@ -350,6 +352,10 @@ Transport* TransportFactory::newTransport(const std::string& transportModel,
         tr = new MixTransport;
         initTransport(tr, phase, CK_Mode, log_level);
         break;
+    case cHighP:
+        tr = new HighPressureGasTransport;
+        initTransport(tr, phase, 0, log_level);
+        break;
         // adding pecos transport model 2/13/12
     case cPecosTransport:
         tr = new PecosTransport;
@@ -438,6 +444,7 @@ void TransportFactory::setupMM(const std::vector<const XML_Node*> &transport_dat
     tr.poly.resize(nsp);
     tr.sigma.resize(nsp);
     tr.eps.resize(nsp);
+    tr.w_ac.resize(nsp);
 
     XML_Node root, log;
     getTransportData(transport_database, log, tr.thermo->speciesNames(), tr);
@@ -729,6 +736,14 @@ void TransportFactory::getTransportData(const std::vector<const XML_Node*> &xspe
             throw TransportDBError(i, "invalid geometry");
         }
 
+        // Pitzer's acentric factor:
+        double acentric;
+        ctml::getOptionalFloat(node, "acentric_factor", acentric);
+        if (acentric) {
+            tr.w_ac[j] = acentric;
+        } /*else {
+            throw TransportDBError(i, "acentric factor not defined");
+        }*/
         // Well-depth parameter in Kelvin (converted to Joules)
         double welldepth = ctml::getFloat(node, "LJ_welldepth");
         if (welldepth >= 0.0) {