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https://github.com/Cantera/cantera.git
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179 lines
6.4 KiB
XML
179 lines
6.4 KiB
XML
<?xml version="1.0"?>
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<!--The data in this file are totally made up just to test the CTML->YAML converter-->
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<ctml>
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<phase id="NaCl_electrolyte" dim="3">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Cl- H+ Na+ OH-
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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 101325.0 </pressure>
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<soluteMolalities>
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Na+:6.0954
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Cl-:6.0954
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H+:2.1628E-9
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OH-:1.3977E-6
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</soluteMolalities>
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</state>
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<thermo model="IdealMolalSolution">
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<standardConc model="solvent_volume" />
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<activityCoefficients model="IdealMolalSoln">
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<idealMolalSolnCutoff model="none">
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<gamma_o_limit>1.0</gamma_o_limit>
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<gamma_k_limit>1.0</gamma_k_limit>
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<X_o_cutoff>1.0</X_o_cutoff>
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<c_0_param>1.0</c_0_param>
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<slope_f_limit>1.0</slope_f_limit>
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<slope_g_limit>1.0</slope_g_limit>
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</idealMolalSolnCutoff>
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</activityCoefficients>
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</thermo>
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<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
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<kinetics model="none" />
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</phase>
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<speciesData id="species_waterSolution">
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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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<!--
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. However,
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the result can be easily derived from ~ 1gm/cm**3)
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<molarVolume> 0.018068 </molarVolume>
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-->
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</standardState>
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</species>
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<species name="Na+">
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<!-- Na+ rework. Differences in the delta_G0 reaction
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for salt formation were dumped into this polynomial.
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-->
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<atomArray> Na:1 E:-1 </atomArray>
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<charge> +1 </charge>
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<thermo>
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<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
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<floatArray size="7">
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-57993.47558 , 305112.6040 , -592222.1591 ,
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401977.9827 , 804.4195980 , 10625.24901 ,
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-133796.2298
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</floatArray>
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</Shomate>
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</thermo>
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<standardState model="constant_incompressible">
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<!-- Na+ (aq) molar volume
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. We divide
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NaCl (aq) value by 2 to get this)
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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</species>
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<species name="Cl-">
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<!-- Cl- (aq) standard state based on the unity molality convention
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The Shomate polynomial was created from the SUPCRT92
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J. Phys Chem Ref article, and the CODATA recommended
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values. DelHf(298.15) = -167.08 kJ/gmol
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S(298.15) = 56.60 J/gmolK
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There was a slight discrepancy between those two, which was
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resolved in favor of CODATA.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> Cl:1 E:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<!-- Cl- (aq) molar volume
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. We divide
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NaCl (aq) value by 2 to get this)
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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56696.2042 , -297835.978 , 581426.549 ,
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-401759.991 , -804.301136 , -10873.8257 ,
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130650.697
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</floatArray>
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</Shomate>
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</thermo>
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</species>
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<species name="H+">
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<!-- H+ (aq) standard state based on the unity molality convention
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The H+ standard state is set to zeroes by convention. This
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includes it's contribution to the molar volume of solution.
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-->
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<atomArray> H:1 E:-1 </atomArray>
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<charge> +1 </charge>
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<standardState model="constant_incompressible">
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<molarVolume> 0.0 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="625.15" Tmin="273.15">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 3 </numPoints>
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<floatArray size="3" title="Mu0Values" units="Dimensionless">
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0.0 , 0.0, 0.0
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</floatArray>
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<floatArray size="3" title="Mu0Temperatures">
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273.15, 298.15 , 623.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="OH-">
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<!-- OH- (aq) standard state based on the unity molality convention
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The Shomate polynomial was created with data from the SUPCRT92
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J. Phys Chem Ref article, and from the CODATA recommended
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values. DelHf(298.15) = -230.015 kJ/gmol
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S(298.15) = -10.90 J/gmolK
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There was a slight discrepancy between those two, which was
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resolved in favor of CODATA.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> O:1 H:1 E:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<!-- OH- (aq) molar volume
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This value is currently made up.
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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44674.99961 , -234943.0414 , 460522.8260 ,
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-320695.1836 , -638.5044716 , -8683.955813 ,
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102874.2667
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</floatArray>
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</Shomate>
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</thermo>
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</species>
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</speciesData>
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</ctml>
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