Make dimensionalization of IAPWS95 EOS consistent

The nondimensional EOS should always be dimensionalized to a mass
basis using the value of R given in the original source. Values on
a molar basis can then be computed consistently using the best available
value for the molecular weight of water.

Partially resolves #1315

include/cantera/thermo/WaterPropsIAPWS.h

@@ -174,34 +174,70 @@ class WaterPropsIAPWS
      */
     void setState_TR(doublereal temperature, doublereal rho);
 
+    //! Get the Gibbs free energy (J/kg) at the current temperature and density
+    double gibbs_mass() const;
+
+    //! Get the enthalpy (J/kg) at the current temperature and density
+    double enthalpy_mass() const;
+
+    //! Get the internal energy (J/kg) at the current temperature and density
+    double intEnergy_mass() const;
+
+    //! Get the entropy (J/kg/K) at the current temperature and density
+    double entropy_mass() const;
+
+    //! Get the constant volume heat capacity (J/kg/K) at the current temperature and
+    //! density
+    double cv_mass() const;
+
+    //! Get the constant pressure heat capacity (J/kg/K) at the current temperature and
+    //! density
+    double cp_mass() const;
+
     //! Calculate the Helmholtz free energy in mks units of J kmol-1 K-1,
     //! using the last temperature and density
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal helmholtzFE() const;
 
     //! Calculate the Gibbs free energy in mks units of J kmol-1 K-1.
     //! using the last temperature and density
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal Gibbs() const;
 
     //! Calculate the enthalpy in mks units of J kmol-1
     //! using the last temperature and density
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal enthalpy() const;
 
     //! Calculate the internal energy in mks units of J kmol-1
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal intEnergy() const;
 
     //! Calculate the entropy in mks units of J kmol-1 K-1
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal entropy() const;
 
     //! Calculate the constant volume heat capacity in mks units of J kmol-1 K-1
     //! at the last temperature and density
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal cv() const;
 
     //! Calculate the constant pressure heat capacity in mks units of J kmol-1 K-1
     //! at the last temperature and density
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal cp() const;
 
     //! Calculate the molar volume (kmol m-3) at the last temperature and
     //! density
+    //! @deprecated To be removed after Cantera 3.0. This class provides mass-based
+    //!     values only.
     doublereal molarVolume() const;
 
     //! Calculates the pressure (Pascals), given the current value of the

samples/python/onedim/diffusion_flame_batch.py

@@ -26,6 +26,9 @@
 import cantera as ct
 
 
+import warnings
+warnings.filterwarnings("error", module=".*")
+
 class FlameExtinguished(Exception):
     pass
 
@@ -49,6 +52,7 @@ class FlameExtinguished(Exception):
 
 reaction_mechanism = 'h2o2.yaml'
 gas = ct.Solution(reaction_mechanism)
+gas.reactant_stoich_coeffs3
 width = 18e-3  # 18mm wide
 f = ct.CounterflowDiffusionFlame(gas, width=width)
 

src/thermo/PDSS_Water.cpp

@@ -55,80 +55,75 @@ PDSS_Water::PDSS_Water() :
 
 doublereal PDSS_Water::enthalpy_mole() const
 {
-    return m_sub.enthalpy() + EW_Offset;
+    return m_sub.enthalpy_mass() * m_mw + EW_Offset;
 }
 
 doublereal PDSS_Water::intEnergy_mole() const
 {
-    return m_sub.intEnergy() + EW_Offset;
+    return m_sub.intEnergy_mass() * m_mw + EW_Offset;
 }
 
 doublereal PDSS_Water::entropy_mole() const
 {
-    return m_sub.entropy() + SW_Offset;
+    return m_sub.entropy_mass() * m_mw + SW_Offset;
 }
 
 doublereal PDSS_Water::gibbs_mole() const
 {
-    return m_sub.Gibbs() + EW_Offset - SW_Offset*m_temp;
+    return m_sub.gibbs_mass() * m_mw+ EW_Offset - SW_Offset * m_temp;
 }
 
 doublereal PDSS_Water::cp_mole() const
 {
-    return m_sub.cp();
+    return m_sub.cp_mass() * m_mw;
 }
 
 doublereal PDSS_Water::cv_mole() const
 {
-    return m_sub.cv();
+    return m_sub.cv_mass() * m_mw;
 }
 
 doublereal PDSS_Water::molarVolume() const
 {
-    return m_sub.molarVolume();
+    return m_mw / m_sub.density();
 }
 
 doublereal PDSS_Water::gibbs_RT_ref() const
 {
-    doublereal T = m_temp;
-    m_sub.density(T, m_p0, m_iState);
-    doublereal h = m_sub.enthalpy();
+    m_sub.density(m_temp, m_p0, m_iState);
+    double h = m_sub.enthalpy_mass() * m_mw;
     m_sub.setState_TR(m_temp, m_dens);
-    return (h + EW_Offset - SW_Offset*T)/(T * GasConstant);
+    return (h + EW_Offset - SW_Offset * m_temp) / (m_temp * GasConstant);
 }
 
 doublereal PDSS_Water::enthalpy_RT_ref() const
 {
-    doublereal T = m_temp;
-    m_sub.density(T, m_p0, m_iState);
-    doublereal h = m_sub.enthalpy();
+    m_sub.density(m_temp, m_p0, m_iState);
+    double h = m_sub.enthalpy_mass() * m_mw;
     m_sub.setState_TR(m_temp, m_dens);
-    return (h + EW_Offset)/(T * GasConstant);
+    return (h + EW_Offset) / (m_temp * GasConstant);
 }
 
 doublereal PDSS_Water::entropy_R_ref() const
 {
-    doublereal T = m_temp;
-    m_sub.density(T, m_p0, m_iState);
-    doublereal s = m_sub.entropy();
+    m_sub.density(m_temp, m_p0, m_iState);
+    double s = m_sub.entropy_mass() * m_mw;
     m_sub.setState_TR(m_temp, m_dens);
-    return (s + SW_Offset)/GasConstant;
+    return (s + SW_Offset) / GasConstant;
 }
 
 doublereal PDSS_Water::cp_R_ref() const
 {
-    doublereal T = m_temp;
-    m_sub.density(T, m_p0, m_iState);
-    doublereal cp = m_sub.cp();
+    m_sub.density(m_temp, m_p0, m_iState);
+    double cp = m_sub.cp_mass() * m_mw;
     m_sub.setState_TR(m_temp, m_dens);
-    return cp/GasConstant;
+    return cp / GasConstant;
 }
 
 doublereal PDSS_Water::molarVolume_ref() const
 {
-    doublereal T = m_temp;
-    m_sub.density(T, m_p0, m_iState);
-    doublereal mv = m_sub.molarVolume();
+    m_sub.density(m_temp, m_p0, m_iState);
+    double mv = m_mw / m_sub.density();
     m_sub.setState_TR(m_temp, m_dens);
     return mv;
 }