242 lines
8.7 KiB
XML
242 lines
8.7 KiB
XML
<?xml version="1.0"?>
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<!--
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NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
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(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
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8. High-Temperature Properties, including Enthalpy and Heat
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Capacity, with application to sodium chloride",
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J. Phys. Chem., 81, 19 1822 - 1828 (1977)
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-->
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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) Na+ Cl- H+ 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="HMW">
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<standardConc model="solvent_volume" />
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<activityCoefficients model="Pitzer" TempModel="complex1">
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<!-- Pitzer Coefficients
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These coefficients are from Pitzer's main
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paper, in his book.
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-->
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<A_Debye model="water" />
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<ionicRadius default="3.042843" units="Angstroms">
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</ionicRadius>
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<binarySaltParameters cation="Na+" anion="Cl-">
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<beta0> 0.0765, 0.008946, -3.3158E-6,
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-777.03, -4.4706
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</beta0>
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<beta1> 0.2664, 6.1608E-5, 1.0715E-6, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi> 0.00127, -4.655E-5, 0.0,
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33.317, 0.09421
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</Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="H+" anion="Cl-">
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<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="Na+" anion="OH-">
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<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1> 0.253, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<thetaAnion anion1="Cl-" anion2="OH-">
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<Theta> -0.05 </Theta>
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</thetaAnion>
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<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
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<Theta> -0.05 </Theta>
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<Psi> -0.006 </Psi>
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</psiCommonCation>
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<thetaCation cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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</thetaCation>
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<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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<Psi> -0.004 </Psi>
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</psiCommonAnion>
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</activityCoefficients>
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<solvent> H2O(L) </solvent>
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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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</kinetics>
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<transport model="Simple">
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<compositionDependence model="solvent"/>
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<!--
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<compositionDependence model="Mixture_Averaged"/>
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-->
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</transport>
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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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<transport>
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<viscosity model="Constant" units="centipoise"> 1.0E0 </viscosity>
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<thermalConductivity model="Constant"> 0.58 </thermalConductivity>
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<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
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</transport>
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</species>
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<species name="Na+">
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<!-- Na+ (aq) standard state based on the unity molality convention
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xxx
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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 model="HKFT">
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<HKFT Pref="1 atm" Tmax=" 640." Tmin=" 273.15">
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<DG0_f_Pr_Tr units="cal/gmol"> -62591. </DG0_f_Pr_Tr>
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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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<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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<transport>
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<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
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</transport>
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<source>
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ref:G9
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</source>
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</species>
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<species name="Cl-">
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<atomArray> Cl:1 E:1 </atomArray>
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<charge> -1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<DG0_f_Pr_Tr units="cal/gmol"> -31379. </DG0_f_Pr_Tr>
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<DH0_f_Pr_Tr units="cal/gmol"> -39933. </DH0_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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<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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<transport>
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<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
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</transport>
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<source>
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ref:G9
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</source>
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</species>
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<species name="H+">
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<atomArray> H:1 E:-1 </atomArray>
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<charge> +1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<DG0_f_Pr_Tr units="cal/gmol"> 0.0 </DG0_f_Pr_Tr>
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<DH0_f_Pr_Tr units="cal/gmol"> 0.0 </DH0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> 0.0 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0.0 </a1>
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<a2 units="cal/gmol"> 0.0 </a2>
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<a3 units="cal K/gmol/bar"> 0.0 </a3>
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<a4 units="cal K/gmol"> 0.0 </a4>
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<c1 units="cal/gmol/K"> 0.0 </c1>
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<c2 units="cal K/gmol"> 0.0 </c2>
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<omega_Pr_Tr units="cal/gmol"> 0.0 </omega_Pr_Tr>
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</standardState>
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<transport>
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<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
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</transport>
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<source>
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ref:G9
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</source>
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</species>
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<species name="OH-">
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<atomArray> O:1 H:1 E:1 </atomArray>
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<charge> -1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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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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<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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<transport>
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<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
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</transport>
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<source>
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ref:G9
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</source>
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</species>
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</speciesData>
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</ctml>
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