Bug fixes for calculating the standard state volume of

HKFT standard states.

Cantera/src/thermo/PDSS_HKFT.cpp

@@ -200,7 +200,6 @@ namespace Cantera {
   doublereal 
   PDSS_HKFT::cp_mole() const {
 
-
     double pbar = m_pres * 1.0E-5;
     double m_presR_bar = OneAtm * 1.0E-5;
 
@@ -274,18 +273,21 @@ namespace Cantera {
   doublereal 
   PDSS_HKFT::molarVolume() const {
    
-    double a1term = m_a1;
+    double pbar = m_pres * 1.0E-5;
+    double m_presR_bar = OneAtm * 1.0E-5;
+
+    double a1term = m_a1 * 1.0E-5;
 
     double a2term = m_a2 / (2600.E5 + m_pres);
 
-    double a3term = m_a3 / (m_temp - 228.);
+    double a3term = m_a3 * 1.0E-5/ (m_temp - 228.);
 
     double a4term = m_a4 / (m_temp - 228.) / (2600.E5 + m_pres);
 
-    double nu = 166027;
+    double nu = 166027.;
     double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
   
-    double gval = gstar(m_temp, m_pres, 0);
+    double gval    = gstar(m_temp, m_pres, 0);
     double dgvaldP = gstar(m_temp, m_pres, 3);
 
     double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
@@ -309,10 +311,10 @@ namespace Cantera {
 
     double qterm = - omega_j * Q;
 
-    double molVol_calgmolbar = a1term + a2term +  a3term + a4term + wterm + qterm;
+    double molVol_calgmolPascal = a1term + a2term +  a3term + a4term + wterm + qterm;
 
     // Convert to m**3 / kmol
-    double molVol = molVol_calgmolbar * 4.184 / 100.;
+    double molVol = molVol_calgmolPascal * 4.184 * 1.0E3;
     return molVol;
   }
 
@@ -785,10 +787,10 @@ namespace Cantera {
     double T1 = (TC-155.0)/300.;
     double fac1;
 
-    double p2 = presBar * presBar;
-    double p3 = presBar * p2;
+    double p2 = (1000. - presBar) * (1000. - presBar);
+    double p3 = (1000. - presBar) * p2;
     double p4 = p2 * p2;
-    double fac2 = af_coeff[1] * p3 +   af_coeff[2] * p4;
+    double fac2 = af_coeff[1] * p3 + af_coeff[2] * p4;
     if (ifunc == 0) {
       fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
       return fac1 * fac2;
@@ -800,7 +802,7 @@ namespace Cantera {
       return fac1 * fac2;
     } else if (ifunc == 3) {
       fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
-      fac2 = (3.0 * af_coeff[1] * p2 +   4.0 * af_coeff[2] * p3 )/ 1.0E5;
+      fac2 = - (3.0 * af_coeff[1] * p2 + 4.0 * af_coeff[2] * p3 )/ 1.0E5;
       return fac1 * fac2;
     } else {
       throw CanteraError("HKFT_PDSS::gg", "unimplemented");
@@ -865,7 +867,7 @@ namespace Cantera {
       
       return dgdp;
     } else {
-      throw CanteraError("HKFT_PDSS::gg", "unimplemented");
+      throw CanteraError("HKFT_PDSS::g", "unimplemented");
     }
     return 0.0;
   }

Cantera/src/thermo/WaterPropsIAPWS.cpp

@@ -295,28 +295,36 @@ isothermalCompressibility(double temperature, double pressure) {
    * Difference amount is large, because we are solving for 
    * density underneath
    */
-  double deltaP = -0.001 * pressure;
+  double deltaP;
   double psat_at=0.0;
   double rhoguess = -1;
   int phase = -1;
   if (temperature > T_c) {
     rhoguess = pressure * M_water / (Rgas * temperature);
-    deltaP = +0.0001 * pressure;
     phase = WATER_SUPERCRIT;
   } else {
     psat_at = psat(temperature);
     if (pressure >= psat_at) {
       phase = WATER_LIQUID;
-      deltaP = +0.0001 * pressure;
-    } else
+    } else {
       phase = WATER_GAS;
-    deltaP = -0.0001 * pressure;
+    }
   }
   double dens_base = density(temperature, pressure, phase, rhoguess);
   if (dens_base == -1.0) {
     printf("problems\n");
     exit(-1);
   }
+
+  if (iState == WATER_GAS) {
+    deltaP = -0.0001 * pressure;
+  } else if (iState == WATER_LIQUID) {
+    deltaP = +0.0001 * pressure;
+  } else {
+    deltaP = +0.0001 * pressure;
+  }
+
+
   double pres_del = pressure + deltaP;
   double dens_del = density(temperature, pres_del, phase, dens_base);
   double Vavg = 0.5 * (1./dens_del + 1./dens_base); 
@@ -421,6 +429,10 @@ double WaterPropsIAPWS::psat(double temperature) {
   return p;
 }
 
+int WaterPropsIAPWS::phaseState() const {
+  return iState;
+}
+
 /**
  * Sets the internal state of the object to the
  * specified temperature and density.

Cantera/src/thermo/WaterPropsIAPWS.h

@@ -349,6 +349,15 @@ public:
    */
   double psat(double temperature);
 
+  //! Returns the Phase State flag for the current state of the object
+  /*!
+   *  There are three values:
+   *     WATER_GAS   below the critical temperature but below the critical density
+   *     WATER_LIQUID  below the critical temperature but above the critical density
+   *     WATER_CRIT   above the critical temperature
+   */
+  int phaseState() const ;
+
   //! Returns the critical temperature of water (Kelvin)
   /*!
    *  This is hard coded to the value 647.096 Kelvin