<?xml version="1.0"?>
<!--
    NaCl modeling Based on the Silvester&Pitzer 1977 treatment:

    (L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
     8. High-Temperature Properties, including Enthalpy and Heat
     Capacity, with application to sodium chloride", 
     J. Phys. Chem., 81, 19 1822 - 1828 (1977)
  -->
<ctml>
  <phase id="NaCl_electrolyte" dim="3">
    <speciesArray datasrc="#species_waterSolution">
               H2O(L) Na+ Cl- H+ OH-
    </speciesArray>
    <state>
      <temperature units="K"> 298.15 </temperature>
      <pressure units="Pa"> 101325.0 </pressure>
      <soluteMolalities>
             Na+:6.0954
             Cl-:6.0954
             H+:2.1628E-9
             OH-:1.3977E-6
      </soluteMolalities>
    </state>

    <thermo model="HMW">
       <standardConc model="solvent_volume" />
       <activityCoefficients model="Pitzer" TempModel="complex1">
                <!-- Pitzer Coefficients
                     These coefficients are from Pitzer's main 
                     paper, in his book.
                  -->
                <A_Debye model="water" />
                <ionicRadius default="3.042843"  units="Angstroms">
                </ionicRadius>
                <binarySaltParameters cation="Na+" anion="Cl-">
                  <beta0> 0.0765, 0.008946, -3.3158E-6,
                          -777.03, -4.4706
                  </beta0>
                  <beta1> 0.2664, 6.1608E-5, 1.0715E-6, 0.0, 0.0 </beta1>
                  <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
                  <Cphi> 0.00127, -4.655E-5, 0.0,
                         33.317, 0.09421
                  </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <binarySaltParameters cation="H+" anion="Cl-">
                  <beta0> 0.1775, 0.0, 0.0, 0.0, 0.0 </beta0>
                  <beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
                  <beta2> 0.0,    0.0, 0.0, 0.0, 0.0    </beta2>
                  <Cphi> 0.0008,  0.0, 0.0, 0.0, 0.0 </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <binarySaltParameters cation="Na+" anion="OH-">
                  <beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
                  <beta1> 0.253,  0.0, 0.0, 0.0, 0.0 </beta1>
                  <beta2> 0.0,    0.0, 0.0, 0.0, 0.0    </beta2>
                  <Cphi> 0.0044,  0.0, 0.0, 0.0, 0.0 </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <thetaAnion anion1="Cl-" anion2="OH-">
                  <Theta> -0.05 </Theta>
                </thetaAnion>

                <psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
                  <Theta> -0.05 </Theta>
                  <Psi> -0.006 </Psi>
                </psiCommonCation>

                <thetaCation cation1="Na+" cation2="H+">
                  <Theta> 0.036 </Theta>
                </thetaCation>

                <psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
                  <Theta> 0.036 </Theta>
                  <Psi> -0.004 </Psi>
                </psiCommonAnion>

       </activityCoefficients>
       <solvent> H2O(L) </solvent>
    </thermo>
    <elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
    <kinetics model="none" >
    </kinetics>
    <transport model="Simple">
      <compositionDependence model="Solvent_Only"/>
      <!--
        <compositionDependence model="Mixture_Averaged"/>
      -->
    </transport>
  </phase>

  <speciesData id="species_waterSolution">

 
    <species name="H2O(L)">
      <!-- H2O(L) liquid standard state -> pure H2O
           The origin of the NASA polynomial is a bit murky. It does
           fit the vapor pressure curve at 298K adequately.
        -->
      <atomArray>H:2 O:1 </atomArray>
      <thermo>
        <NASA Tmax="600.0" Tmin="273.14999999999998" P0="100000.0">
           <floatArray name="coeffs" size="7">
             7.255750050E+01,  -6.624454020E-01,   2.561987460E-03,  -4.365919230E-06,
             2.781789810E-09,  -4.188654990E+04,  -2.882801370E+02
           </floatArray>
        </NASA>
      </thermo>
      <standardState model="waterIAPWS"> 
         <!--
              Molar volume in m3 kmol-1. 
              (this is from Pitzer, Peiper, and Busey. However,
               the result can be easily derived from ~ 1gm/cm**3)
              <molarVolume> 0.018068 </molarVolume>
           -->
      </standardState>
      <transport>
         <viscosity model="Constant" units="centipoise"> 1.0E0  </viscosity>
         <thermalConductivity model="Constant"> 0.58 </thermalConductivity>
         <speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
      </transport>
    </species>
                                       
    <species name="Na+">
      <!-- Na+ (aq) standard state based on the unity molality convention
                xxx
       -->
      <atomArray> Na:1 E:-1 </atomArray>
      <charge> +1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="   640." Tmin="   273.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -62591. </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -57433. </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
       </HKFT>
      </thermo>
      <standardState model="HKFT"> 
         <a1 units="cal/gmol/bar"> 0.1839 </a1>
         <a2 units="cal/gmol"> -228.5 </a2>
         <a3 units="cal K/gmol/bar"> 3.256 </a3>
         <a4 units="cal K/gmol"> -27260. </a4>
         <c1 units="cal/gmol/K"> 18.18 </c1>
         <c2 units="cal K/gmol"> -29810. </c2>
         <omega_Pr_Tr units="cal/gmol"> 33060. </omega_Pr_Tr>
      </standardState>
      <transport>
         <speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
      </transport>
      <source>
          ref:G9
      </source>
    </species>

    <species name="Cl-"> 
      <atomArray> Cl:1 E:1 </atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="   623.15" Tmin="   298.00">
          <DG0_f_Pr_Tr units="cal/gmol"> -31379. </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -39933. </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
       </HKFT>
      </thermo>
      <standardState model="HKFT"> 
         <a1 units="cal/gmol/bar"> 0.4032 </a1>
         <a2 units="cal/gmol"> 480.1 </a2>
         <a3 units="cal K/gmol/bar"> 5.563 </a3>
         <a4 units="cal K/gmol"> -28470. </a4>
         <c1 units="cal/gmol/K"> -4.4 </c1>
         <c2 units="cal K/gmol"> -57140. </c2>
         <omega_Pr_Tr units="cal/gmol"> 145600. </omega_Pr_Tr>
      </standardState>
      <transport>
         <speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
      </transport>
      <source>
          ref:G9
      </source>
    </species>

    <species name="H+"> 
      <atomArray> H:1 E:-1 </atomArray>
      <charge> +1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="   623.15" Tmin="   298.00">
          <DG0_f_Pr_Tr units="cal/gmol"> 0.0 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> 0.0 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K">  0.0 </S0_Pr_Tr>
       </HKFT>
      </thermo>
      <standardState model="HKFT"> 
         <a1 units="cal/gmol/bar"> 0.0 </a1>
         <a2 units="cal/gmol">     0.0 </a2>
         <a3 units="cal K/gmol/bar"> 0.0 </a3>
         <a4 units="cal K/gmol">   0.0 </a4>
         <c1 units="cal/gmol/K"> 0.0 </c1>
         <c2 units="cal K/gmol"> 0.0 </c2>
         <omega_Pr_Tr units="cal/gmol"> 0.0 </omega_Pr_Tr>
      </standardState>
      <transport>
         <speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
      </transport>
      <source>
          ref:G9
      </source>
    </species>


    <species name="OH-"> 
      <atomArray> O:1 H:1 E:1 </atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="   623.15" Tmin="   298.00">
          <DG0_f_Pr_Tr units="cal/gmol"> -37595. </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -54977. </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
       </HKFT>
      </thermo>
      <standardState model="HKFT"> 
         <a1 units="cal/gmol/bar"> 0.12527 </a1>
         <a2 units="cal/gmol"> 7.38 </a2>
         <a3 units="cal K/gmol/bar"> 1.8423 </a3>
         <a4 units="cal K/gmol"> -27821 </a4>
         <c1 units="cal/gmol/K"> 4.15 </c1>
         <c2 units="cal K/gmol"> -103460. </c2>
         <omega_Pr_Tr units="cal/gmol"> 172460. </omega_Pr_Tr>
      </standardState>
      <transport>
         <speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
      </transport>
      <source>
          ref:G9
      </source>
    </species>

  </speciesData>

</ctml>
