<?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) Cl- H+ Na+ 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>
  </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>
    </species>
                                       
    <species name="Na+">
      <!-- Na+ (aq) standard state based on the unity molality convention
           The Shomate polynomial was created from the SUPCRT92
           J. Phys Chem Ref article, and the CODATA recommended
           values. DelHf(298.15) = -240.34 kJ/gmol
                       S(298.15) = 58.45 J/gmolK
           There was a slight discrepancy between those two, which was
           resolved in favor of CODATA.
           Notes: the order of the polynomials can be decreased by
                  dropping terms from the complete Shomate poly.
       -->
      <atomArray> Na:1 E:-1 </atomArray>
      <charge> +1 </charge>
      <thermo>
        <Shomate Pref="1 atm" Tmax="   623.15" Tmin="   298.00">
          <floatArray size="7">
            12321.25829    ,  -54984.45383    ,   91695.71717    ,
           -54412.15442    ,  -234.4221295    ,  -2958.883542    ,
            26449.31197
            </floatArray>
       </Shomate>
      </thermo>
 
      <standardState model="constant_incompressible"> 
         <!-- Na+ (aq) molar volume
              Molar volume in m3 kmol-1. 
              (this is from Pitzer, Peiper, and Busey. We divide
               NaCl (aq) value by 2 to get this)
           -->
         <molarVolume> 0.00834 </molarVolume>
      </standardState>
    </species>

    <species name="Cl-">
      <!-- Cl- (aq) standard state based on the unity molality convention
           The shomate polynomial was created from the SUPCRT92
           J. Phys Chem Ref article, and the CODATA recommended
           values. DelHf(298.15) = -167.08 kJ/gmol
                       S(298.15) = 56.60 J/gmolK
           There was a slight discrepancy between those two, which was
           resolved in favor of CODATA.
           Notes: the order of the polynomials can be decreased by
                  dropping terms from the complete Shomate poly.
       -->
      <atomArray> Cl:1 E:1 </atomArray>
      <charge> -1 </charge>
  
      <standardState model="constant_incompressible"> 
         <!-- Cl- (aq) molar volume
              Molar volume in m3 kmol-1. 
              (this is from Pitzer, Peiper, and Busey. We divide
               NaCl (aq) value by 2 to get this)
           -->
         <molarVolume> 0.00834 </molarVolume>
      </standardState>
      <thermo>
        <Shomate Pref="1 atm" Tmax="   623.15" Tmin="   298.00">
         <floatArray size="7">
             56696.2042    ,   -297835.978    ,    581426.549    ,
            -401759.991    ,   -804.301136    ,   -10873.8257    ,
             130650.697
          </floatArray>
       </Shomate>
      </thermo>
     </species>

    <species name="H+">
      <!-- H+ (aq) standard state based on the unity molality convention
           The H+ standard state is set to zeroes by convention. This
           includes it's contribution to the molar volume of solution.
        -->
      <atomArray> H:1 E:-1 </atomArray>
      <charge> +1 </charge>
      <standardState model="constant_incompressible"> 
          <molarVolume> 0.0 </molarVolume>
      </standardState>
      <thermo>
        <Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
         <H298 units="cal/mol"> 0.0  </H298>
         <numPoints> 3            </numPoints>
         <floatArray size="3" title="Mu0Values" units="Dimensionless">
            0.0 , 0.0, 0.0       
         </floatArray>
          <floatArray size="3" title="Mu0Temperatures">
             273.15,    298.15 , 623.15
          </floatArray>
        </Mu0>
      </thermo>
     </species>

    <species name="OH-">
      <!-- OH- (aq) standard state based on the unity molality convention
           The Shomate polynomial was created with data from the SUPCRT92
           J. Phys Chem Ref article, and from the CODATA recommended
           values. DelHf(298.15) = -230.015 kJ/gmol
                       S(298.15) = -10.90 J/gmolK
           There was a slight discrepancy between those two, which was
           resolved in favor of CODATA.
           Notes: the order of the polynomials can be decreased by
                  dropping terms from the complete Shomate poly.
       -->
      <atomArray> O:1 H:1 E:1 </atomArray>
      <charge> -1 </charge>
      <standardState model="constant_incompressible"> 
          <!-- OH- (aq) molar volume
               This value is currently made up.
            -->
          <molarVolume> 0.00834 </molarVolume>
      </standardState>
      <thermo>
        <Shomate Pref="1 atm" Tmax="   623.15" Tmin="   298.00">
           <floatArray size="7">
            44674.99961    ,  -234943.0414    ,   460522.8260    ,
           -320695.1836    ,  -638.5044716    ,  -8683.955813    ,
            102874.2667
          </floatArray>
        </Shomate>
      </thermo>
     </species>

  </speciesData>

</ctml>
