TransportParams.h, LiquidTransportParams.h, LiquidTransportData.h

Moved temperature fits polynomials for viscosity, conductivity,
diffusivity from TransportParams to GasTransportParams.

Defined mixing model enumeration for liquid species-species
interactions in LiquidTransportParams
  enum LiquidTranMixingModel {
    LTR_MIXMODEL_NOTSET=-1,
    LTR_MIXMODEL_SOLVENT, 
    LTR_MIXMODEL_MOLEFRACS,
    LTR_MIXMODEL_MASSFRACS,
    LTR_MIXMODEL_LOG_MOLEFRACS,
    LTR_PAIRWISE_INTERACTIONS
  };

Removed species Arrhenius parameters from LiquidTransportParams.
These are now held in LiquidTransportData obejcts which are stored as
a vector in LiquidTransportParams

In LiquidTransportData, the hydrodynamic radius now holds coefficients
for temperature dependent models instead of just a constant value.
Also changed enumeration for polynomial from LTR_MODEL_COEFF to
LTR_MODEL_POLY.

Cantera/src/transport/LiquidTransportData.h

@@ -33,12 +33,21 @@
 namespace Cantera {
 
   enum LiquidTR_Model {
+    //! Temperature dependence type for pure (liquid) species properties
+    /*!
+     *  Types of temperature dependencies:
+     *     0  - Independent of temperature (only one implemented so far)
+     *     1  - extended arrhenius form
+     *     2  - polynomial in temperature form
+     */
     LTR_MODEL_NOTSET=-1,
     LTR_MODEL_CONSTANT, 
     LTR_MODEL_ARRHENIUS,
-    LTR_MODEL_COEFF
+    LTR_MODEL_POLY
   };
 
+  //! Class LiquidTransportData holds transport parameters for a 
+  //! specific liquid-phase species.
   class LiquidTransportData {
 
   public:
@@ -46,7 +55,6 @@ namespace Cantera {
     LiquidTransportData() : 
       speciesName("-"), 
       model_hydroradius(LTR_MODEL_NOTSET),
-      hydroradius(-1.0),
       model_viscosity(LTR_MODEL_NOTSET),
       model_thermalCond(LTR_MODEL_NOTSET),
       model_speciesDiffusivity(LTR_MODEL_NOTSET)
@@ -58,21 +66,25 @@ namespace Cantera {
     //! Model type for the hydroradius
     LiquidTR_Model model_hydroradius;
 
-    //! Actual value of the hydroradius
+    //! Ceofficients for the hydroradius model
-    doublereal  hydroradius;
+    vector_fp  hydroRadiusCoeffs;
 
-    //! Model type for the hydroradius
+    //! Model type for the viscosity
     LiquidTR_Model model_viscosity;
+
+    //! Ceofficients for the viscosity model
     vector_fp   viscCoeffs; 
 
-    //! Model type for the hydroradius
+    //! Model type for the thermal conductivity
     LiquidTR_Model model_thermalCond;
    
+    //! Ceofficients for the thermal conductivity model
     vector_fp   thermalCondCoeffs;
 
-    //! Model type for the hydroradius
+    //! Model type for the speciesDiffusivity
     LiquidTR_Model model_speciesDiffusivity;
    
+    //! Ceofficients for the species diffusivity model
     vector_fp   speciesDiffusivityCoeffs;
   };
 

Cantera/src/transport/LiquidTransportParams.h

@@ -12,6 +12,26 @@
 
 namespace Cantera {
 
+
+    //! Composition dependence type for liquid mixture transport properties
+    /*!
+     *  Types of temperature dependencies:
+     *     0  - Use solvent (species 0) properties
+     *     1  - Properties weighted linearly by mole fractions
+     *     2  - Properties weighted linearly by mass fractions
+     *     3  - Properties weighted logarithmically by mole fractions (interaction energy weighting)
+     *     4  - Interactions given pairwise between each possible species (i.e. D_ij)
+     */
+  enum LiquidTranMixingModel {
+    LTR_MIXMODEL_NOTSET=-1,
+    LTR_MIXMODEL_SOLVENT, 
+    LTR_MIXMODEL_MOLEFRACS,
+    LTR_MIXMODEL_MASSFRACS,
+    LTR_MIXMODEL_LOG_MOLEFRACS,
+    LTR_PAIRWISE_INTERACTIONS
+  };
+  
+
     /**
      * Holds transport model parameters relevant to transport in 
      * liquids for which activated jump processes limit transport
@@ -25,25 +45,6 @@ namespace Cantera {
         LiquidTransportParams() {}
         ~LiquidTransportParams() {}
 
-
-	//section for liquid transport properties
-
-	//Arrhenius parameters for transport coefficients:
-
-	//!Arrhenius pre-exponential parameter for viscosity.
-	vector_fp  visc_A; 
-	//!Temperature exponent for viscosity.
-	vector_fp  visc_n; 
-	//!Arrhenius activation temperature for viscosity.
-	vector_fp  visc_Tact; 
-
-	//!Arrhenius pre-exponential parameter for thermal conductivity.
-	vector_fp  thermCond_A; 
-	//!Temperature exponent for thermal conductivity.
-	vector_fp  thermCond_n; 
-	//!Arrhenius activation temperature for thermal conductivity.
-	vector_fp  thermCond_Tact; 
-
 	//! Energies of molecular interaction associated with viscosity.
 	/** 
 	 * These multiply the mixture viscosity by
@@ -59,29 +60,6 @@ namespace Cantera {
 	//! Entropies of molecular interaction associated with viscosity.
 	DenseMatrix  visc_Sij; 
 
-	//Hydrodynamic radius of transported molecule
-	vector_fp hydroRadius;
-
-        //! Coefficients for the limiting conductivity of ions 
-        //! in solution: A_k
-        /*!
-         *  This is used in the following formula for the
-         *  limiting conductivity of the kth ion.
-         *
-         *   ln (lambda^o_k nu_solv) = A_k + B_k / T
-         *
-         * nu_solv is the pure component solvent viscosity
-         *
-         *  Note the limiting conductivities of ions will also
-         *  be used to input the diffusion coefficients. 
-         */
-        vector_fp A_k_cond;
-
-        //! Coefficients for the limiting conductivity of ions
-        //! in solution: B_k
-        vector_fp B_k_cond;
-
-
         std::vector<Cantera::LiquidTransportData> LTData;
 
     };

Cantera/src/transport/TransportParams.h

@@ -26,15 +26,6 @@ namespace Cantera {
         thermo_t* thermo;
         vector_fp        mw;
 
-        // polynomial fits
-	//temperature-fit viscosity 
-        std::vector<vector_fp>            visccoeffs; 
-	//temperature-fit heat conduction 
-        std::vector<vector_fp>            condcoeffs; 
-	//temperature-fit diffusivity 
-	std::vector<vector_fp>            diffcoeffs; 
-        vector_fp                         polytempvec;
-
 	//minimum and maximum temperatures for parameter fits
         doublereal tmax, tmin;
         int mode_;
@@ -56,6 +47,14 @@ namespace Cantera {
         GasTransportParams() {}
         ~GasTransportParams() {}
 
+        // polynomial fits
+	//temperature-fit viscosity 
+        std::vector<vector_fp>            visccoeffs; 
+	//temperature-fit heat conduction 
+        std::vector<vector_fp>            condcoeffs; 
+	//temperature-fit diffusivity 
+	std::vector<vector_fp>            diffcoeffs; 
+        vector_fp                         polytempvec;
 
         std::vector<std::vector<int> > poly;
         std::vector<vector_fp >   omega22_poly;