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116 lines
4.0 KiB
XML
116 lines
4.0 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate reaction="yes" species="yes"/>
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<phase dim="3" id="vpss_soln_pdss_hkft_phase">
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<elementArray datasrc="elements.xml">
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Na Cl H O
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</elementArray>
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<speciesArray datasrc="#species_data">
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H2O(L) Na+ Cl- H+ OH-
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</speciesArray>
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<thermo model="IdealSolnVPSS"/>
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<transport model="None"/>
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<kinetics model="none"/>
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<standardConc model="solvent_volume"/>
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</phase>
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<speciesData id="species_data">
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<species name="H2O(L)">
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<!-- H2O(L) liquid standard state -> pure H2O
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The origin of the NASA polynomial is a bit murky. It does
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fit the vapor pressure curve at 298K adequately.
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-->
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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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<NASA Tmax="600.0" Tmin="273.14999999999998" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
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2.781789810E-09, -4.188654990E+04, -2.882801370E+02
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="waterIAPWS"/>
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</species>
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<species name="Na+">
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<atomArray> Na:1 </atomArray>
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<charge> 1 </charge>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0.1839 </a1>
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<a2 units="cal/gmol"> -228.5 </a2>
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<a3 units="cal-K/gmol/bar"> 3.256 </a3>
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<a4 units="cal-K/gmol"> -27260. </a4>
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<c1 units="cal/gmol/K"> 18.18 </c1>
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<c2 units="cal-K/gmol"> -29810. </c2>
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<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
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</standardState>
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<thermo model="HKFT">
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<HKFT pref="101325" Tmin="300" Tmax="500">
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<DH0_f_Pr_Tr units="cal/gmol"> -57433. </DH0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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</species>
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<species name="Cl-">
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<atomArray> Cl:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0.4032 </a1>
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<a2 units="cal/gmol"> 480.1 </a2>
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<a3 units="cal-K/gmol/bar"> 5.563 </a3>
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<a4 units="cal-K/gmol"> -28470. </a4>
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<c1 units="cal/gmol/K"> -4.4 </c1>
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<c2 units="cal-K/gmol"> -57140. </c2>
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<omega_Pr_Tr units="cal/gmol"> 145600. </omega_Pr_Tr>
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</standardState>
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<thermo model="HKFT">
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<HKFT pref="101325" Tmin="300" Tmax="500">
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<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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</species>
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<species name="H+">
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<atomArray> H:1 </atomArray>
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<charge> 1 </charge>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0 </a1>
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<a2 units="cal/gmol"> 0 </a2>
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<a3 units="cal-K/gmol/bar"> 0 </a3>
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<a4 units="cal-K/gmol"> 0 </a4>
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<c1 units="cal/gmol/K"> 0 </c1>
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<c2 units="cal-K/gmol"> 0 </c2>
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<omega_Pr_Tr units="cal/gmol"> 0 </omega_Pr_Tr>
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</standardState>
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<thermo model="HKFT">
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<HKFT pref="101325" Tmin="300" Tmax="500">
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<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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</species>
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<species name="OH-">
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<atomArray> O:1 H:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0.12527 </a1>
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<a2 units="cal/gmol"> 7.38 </a2>
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<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
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<a4 units="cal-K/gmol"> -27821 </a4>
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<c1 units="cal/gmol/K"> 4.15 </c1>
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<c2 units="cal-K/gmol"> -103460. </c2>
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<omega_Pr_Tr units="cal/gmol"> 172460. </omega_Pr_Tr>
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</standardState>
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<thermo model="HKFT">
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<HKFT pref="101325" Tmin="300" Tmax="500">
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<DG0_f_Pr_Tr units="cal/gmol"> -37595. </DG0_f_Pr_Tr>
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<DH0_f_Pr_Tr units="cal/gmol"> -54977. </DH0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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</species>
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</speciesData>
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</ctml>
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