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Added an example of NaCl(S) in the MineralEQ3 format.

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Harry Moffat
2008-12-27 00:30:59 +00:00
parent 3afa913954
commit 6749446397
1 changed files with 41 additions and 0 deletions
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41
data/inputs/NaCl_Solid_MEQ3.xml Normal file
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<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="MineralEQ3" />
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<species name="NaCl(s)">
<atomArray> Na:1 Cl:1 </atomArray>
<charge> 0 </charge>
<thermo model="MineralEQ3">
<MinEQ3 Pref="1 atm" Tmax="1073." Tmin="200.">
<DG0_f_Pr_Tr units="cal/gmol"> -91807 </DG0_f_Pr_Tr>
<DH0_f_Pr_Tr units="cal/gmol"> -98260 </DH0_f_Pr_Tr>
<S0_Pr_Tr units="cal/gmol/K"> 17.24 </S0_Pr_Tr>
<a units="cal/gmol/K"> 10.98 </a>
<b units="cal/gmol/K2"> 3.9E-3 </b>
<c units="cal K/gmol"> 0.0E5 </c>
</MinEQ3>
</thermo>
<standardState model="constantVolume">
<V0_Pr_Tr units="cm3/gmol"> 27.015 </V0_Pr_Tr>
</standardState>
</species>
</speciesData>
</ctml>