<?xml version="1.0"?>
<ctml>
  <validate reaction="yes" species="yes"/>
  <!-- Clearly, using an IdealGas-type phase is not appropriate
       for a liquid water solvent. However, it seems to load
       correctly and I needed a place to test the conversion of
       these phase thermo types so \shrug
  -->
  <phase dim="3" id="vpss_gas_pdss_hkft_phase">
    <elementArray datasrc="elements.xml">
      Na Cl H O
    </elementArray>
    <speciesArray datasrc="#species_data">
      H2O(L) Na+ Cl- H+ OH-
    </speciesArray>
    <thermo model="IdealGasVPSS"/>
    <transport model="None"/>
    <kinetics model="none"/>
  </phase>

  <phase dim="3" id="vpss_soln_pdss_hkft_phase">
    <elementArray datasrc="elements.xml">
      Na Cl H O
    </elementArray>
    <speciesArray datasrc="#species_data">
      H2O(L) Na+ Cl- H+ OH-
    </speciesArray>
    <thermo model="IdealSolnVPSS"/>
    <transport model="None"/>
    <kinetics model="none"/>
    <standardConc model="solvent_volume"/>
  </phase>

  <speciesData id="species_data">
    <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"/>
    </species>
    <species name="Na+">
      <atomArray> Na:1 </atomArray>
      <charge> 1 </charge>
      <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>
      <thermo model="HKFT">
        <HKFT pref="101325" Tmin="300" Tmax="500">
          <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>
    </species>

    <species name="Cl-">
      <atomArray> Cl:1 </atomArray>
      <charge> -1 </charge>
      <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>
      <thermo model="HKFT">
        <HKFT pref="101325" Tmin="300" Tmax="500">
          <DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
        </HKFT>
      </thermo>
    </species>

    <species name="H+">
      <atomArray> H:1 </atomArray>
      <charge> 1 </charge>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> 0 </a1>
        <a2 units="cal/gmol"> 0 </a2>
        <a3 units="cal-K/gmol/bar"> 0 </a3>
        <a4 units="cal-K/gmol"> 0 </a4>
        <c1 units="cal/gmol/K"> 0 </c1>
        <c2 units="cal-K/gmol"> 0 </c2>
        <omega_Pr_Tr units="cal/gmol"> 0 </omega_Pr_Tr>
      </standardState>
      <thermo model="HKFT">
        <HKFT pref="101325" Tmin="300" Tmax="500">
          <DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
        </HKFT>
      </thermo>
    </species>

    <species name="OH-">
      <atomArray> O:1 H:1 </atomArray>
      <charge> -1 </charge>
      <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>
      <thermo model="HKFT">
        <HKFT pref="101325" Tmin="300" Tmax="500">
          <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>
    </species>
  </speciesData>
</ctml>
