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Added the existing test for the DebyeHuckel object.

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This commit is contained in:
Harry Moffat
2006-07-07 00:28:16 +00:00
parent ea1e5cedb8
commit 878e7cd19a
18 changed files with 2642 additions and 0 deletions
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15
test_problems/cathermo/DH_graph_1/.cvsignore Normal file
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Makefile
DH_NaCl_NM.csv
DH_NaCl.csv
DH_NaCl_Pitzer.csv
DH_NaCl_acommon.csv
DH_NaCl_bdotak.csv
DH_NaCl_dilute.csv
DH_graph_1
DH_graph_1.d
DH_graph_1.out
csvCode.txt
diff.out
diff_test.out
table.csv
.depends

263
test_problems/cathermo/DH_graph_1/DH_NaCl.xml Normal file
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<?xml version="1.0"?>
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<state>
<temperature units="K"> 300 </temperature>
<pressure units="Pa">101325.0</pressure>
<soluteMolalities>
Na+:9.3549
Cl-:9.3549
H+:1.0499E-8
OH-:1.3765E-6
NaCl(aq):0.98492
NaOH(aq):3.8836E-6
NaH3SiO4(aq):6.8798E-5
SiO2(aq):3.0179E-5
H3SiO4-:1.0231E-6
</soluteMolalities>
</state>
<!-- thermo model identifies the inherited class
from ThermoPhase that will handle the thermodynamics.
-->
<thermo model="DebyeHuckel">
<standardConc model="solvent_volume" />
<activityCoefficients model="Bdot_with_variable_a">
<!-- A_Debye units = sqrt(kg/gmol)
-->
<A_Debye> 1.172576 </A_Debye>
<!-- B_Debye units = sqrt(kg/gmol)/m
-->
<B_Debye> 3.28640E9 </B_Debye>
<B_dot> 0.0410 </B_dot>
<maxIonicStrength> 3.0 </maxIonicStrength>
<UseHelgesonFixedForm />
<ionicRadius default="4.0" units="Angstroms">
Na+:4.0
Cl-:3.0
H+:9.0
OH-:3.5
</ionicRadius>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq)
NaH3SiO4(aq) H3SiO4-
</speciesArray>
<kinetics model="none" />
</phase>
<speciesData id="species_waterSolution">
<!-- species H2O(L) -->
<species name="H2O(L)">
<atomArray>H:2 O:1 </atomArray>
<thermo>
<NASA Tmax="600.0" Tmin="273.14999999999998" P0="101325.0">
<floatArray name="coeffs" size="7">
7.255750050E+01, -6.624454020E-01,
2.561987460E-03, -4.365919230E-06,
2.781789810E-09, -4.188671E+04, -2.8827879E+02
</floatArray>
</NASA>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 0.05555555 </molarVolume>
</standardState>
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
<H298 units="kJ/mol"> -240.34 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-103.98186, -103.98186
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -167.08 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-74.20664, -74.20664
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
0.0, 0.0
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -230.015 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-91.50963 , -85.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaCl(aq)">
<atomArray> Na:1 Cl:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> -96.03E3 </H298>
<numPoints> 2 </numPoints>
<!-- -176.188, -176.188 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-174.5057463, -174.5057463
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaOH(aq)">
<atomArray> Na:1 O:1 H:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -472.4865 </H298>
<numPoints> 2 </numPoints>
<!-- -193.6185, -193.9308 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-195.02569, -195.02569
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="SiO2(aq)">
<atomArray> Si:1 O:2 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> 0.0 </stoichIsMods>
<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-363.2104, -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaH3SiO4(aq)">
<atomArray> Na:1 H:3 Si:1 O:4 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-694.683918 , -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-588.0556 , -450
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
</speciesData>
</ctml>

270
test_problems/cathermo/DH_graph_1/DH_NaCl_NM.xml Normal file
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<?xml version="1.0"?>
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq)
NaH3SiO4(aq) SiO2(aq) H3SiO4-
</speciesArray>
<state>
<temperature units="K"> 300 </temperature>
<pressure units="Pa">101325.0</pressure>
<soluteMolalities>
Na+:3.0
Cl-:3.0
H+:1.0499E-8
OH-:1.3765E-6
NaCl(aq):0.98492
NaOH(aq):3.8836E-6
NaH3SiO4(aq):6.8798E-5
SiO2(aq):3.0179E-5
H3SiO4-:1.0231E-6
</soluteMolalities>
</state>
<!-- thermo model identifies the inherited class
from ThermoPhase that will handle the thermodynamics.
-->
<thermo model="DebyeHuckel">
<standardConc model="solvent_volume" />
<activityCoefficients model="Beta_ij">
<!-- A_Debye units = sqrt(kg/gmol)
-->
<A_Debye> 1.172576 </A_Debye>
<!-- B_Debye units = sqrt(kg/gmol)/m
-->
<B_Debye> 3.28640E9 </B_Debye>
<ionicRadius default="3.042843" units="Angstroms">
</ionicRadius>
<DHBetaMatrix>
H+:Cl-:0.27
Na+:Cl-:0.15
Na+:OH-:0.06
</DHBetaMatrix>
<stoichIsMods>
NaCl(aq):-1.0
</stoichIsMods>
<electrolyteSpeciesType>
H+:chargedSpecies
NaCl(aq):weakAcidAssociated
</electrolyteSpeciesType>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
</phase>
<speciesData id="species_waterSolution">
<!-- species H2O(L) -->
<species name="H2O(L)">
<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="constant_incompressible">
<molarVolume> 0.05555555 </molarVolume>
</standardState>
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-125.5213, -125.5213
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-52.8716 , -52.8716
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
0.0 , 0.0
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-91.523 , -91.523
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaCl(aq)">
<atomArray> Na:1 Cl:1 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="SiO2(aq)">
<atomArray> Si:1 O:2 </atomArray>
<charge> 0 </charge>
<stoichIsMods> 0.0 </stoichIsMods>
<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaOH(aq)">
<atomArray> Na:1 O:1 H:1 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaH3SiO4(aq)">
<atomArray> Na:1 Si:1 O:4 H:3 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
</speciesData>
</ctml>

101
test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv Normal file
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Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
0, 0, 1, 0, 1, 1, 1
0.0010203, 0.0319422, 0.964651, -0.0156299, 0.964651, 0.964651, 1
0.00408122, 0.0638844, 0.933152, -0.0300474, 0.933152, 0.933152, 1
0.00918274, 0.0958266, 0.905034, -0.0433353, 0.905034, 0.905034, 1.00001
0.0163249, 0.127769, 0.879899, -0.055567, 0.879899, 0.879899, 1.00002
0.0255076, 0.159711, 0.857417, -0.0668077, 0.857417, 0.857417, 1.00004
0.0367309, 0.191653, 0.837306, -0.0771158, 0.837306, 0.837306, 1.00007
0.0499949, 0.223595, 0.819326, -0.0865435, 0.819326, 0.819326, 1.0001
0.0652995, 0.255538, 0.803271, -0.0951377, 0.803271, 0.803271, 1.00014
0.0826446, 0.28748, 0.788968, -0.102941, 0.788968, 0.788968, 1.00019
0.10203, 0.319422, 0.776264, -0.109991, 0.776264, 0.776264, 1.00024
0.123457, 0.351364, 0.765029, -0.116322, 0.765029, 0.765029, 1.00029
0.146924, 0.383306, 0.755151, -0.121966, 0.755151, 0.755151, 1.00035
0.172431, 0.415249, 0.746532, -0.126951, 0.746532, 0.746532, 1.00041
0.19998, 0.447191, 0.739087, -0.131304, 0.739087, 0.739087, 1.00047
0.229568, 0.479133, 0.732743, -0.135048, 0.732743, 0.732743, 1.00053
0.261198, 0.511075, 0.727436, -0.138205, 0.727436, 0.727436, 1.00059
0.294868, 0.543017, 0.723112, -0.140795, 0.723112, 0.723112, 1.00063
0.330579, 0.57496, 0.719722, -0.142835, 0.719722, 0.719722, 1.00067
0.36833, 0.606902, 0.717226, -0.144344, 0.717226, 0.717226, 1.0007
0.408122, 0.638844, 0.715589, -0.145337, 0.715589, 0.715589, 1.00071
0.449954, 0.670786, 0.714781, -0.145827, 0.714781, 0.714781, 1.00071
0.493827, 0.702728, 0.714779, -0.145828, 0.714779, 0.714779, 1.00068
0.539741, 0.734671, 0.715561, -0.145354, 0.715561, 0.715561, 1.00063
0.587695, 0.766613, 0.717111, -0.144414, 0.717111, 0.717111, 1.00055
0.63769, 0.798555, 0.719417, -0.143019, 0.719417, 0.719417, 1.00044
0.689726, 0.830497, 0.722469, -0.141181, 0.722469, 0.722469, 1.00029
0.743802, 0.862439, 0.726262, -0.138906, 0.726262, 0.726262, 1.00011
0.799918, 0.894382, 0.730793, -0.136206, 0.730793, 0.730793, 0.999883
0.858076, 0.926324, 0.736062, -0.133086, 0.736062, 0.736062, 0.999607
0.918274, 0.958266, 0.74207, -0.129555, 0.74207, 0.74207, 0.99928
0.980512, 0.990208, 0.748825, -0.12562, 0.748825, 0.748825, 0.998896
1.04479, 1.02215, 0.756334, -0.121287, 0.756334, 0.756334, 0.998451
1.11111, 1.05409, 0.764606, -0.116562, 0.764606, 0.764606, 0.99794
1.17947, 1.08603, 0.773657, -0.111452, 0.773657, 0.773657, 0.997358
1.24987, 1.11798, 0.7835, -0.105961, 0.7835, 0.7835, 0.9967
1.32231, 1.14992, 0.794155, -0.100095, 0.794155, 0.794155, 0.995961
1.3968, 1.18186, 0.805641, -0.0938585, 0.805641, 0.805641, 0.995136
1.47332, 1.2138, 0.817982, -0.0872561, 0.817982, 0.817982, 0.994219
1.55188, 1.24575, 0.831205, -0.080292, 0.831205, 0.831205, 0.993205
1.63249, 1.27769, 0.845337, -0.0729703, 0.845337, 0.845337, 0.992089
1.71513, 1.30963, 0.86041, -0.0652948, 0.86041, 0.86041, 0.990864
1.79982, 1.34157, 0.876458, -0.057269, 0.876458, 0.876458, 0.989525
1.88654, 1.37351, 0.893519, -0.0488964, 0.893519, 0.893519, 0.988067
1.97531, 1.40546, 0.911632, -0.0401802, 0.911632, 0.911632, 0.986483
2.06612, 1.4374, 0.930843, -0.0311235, 0.930843, 0.930843, 0.984767
2.15896, 1.46934, 0.951198, -0.0217292, 0.951198, 0.951198, 0.982915
2.25385, 1.50128, 0.972747, -0.0119999, 0.972747, 0.972747, 0.980918
2.35078, 1.53323, 0.995547, -0.00193836, 0.995547, 0.995547, 0.978773
2.44975, 1.56517, 1.01965, 0.00845299, 1.01965, 1.01965, 0.976473
2.55076, 1.59711, 1.04513, 0.0191718, 1.04513, 1.04513, 0.974011
2.65381, 1.62905, 1.07205, 0.0302158, 1.07205, 1.07205, 0.971382
2.7589, 1.66099, 1.10048, 0.0415828, 1.10048, 1.10048, 0.96858
2.86603, 1.69294, 1.1305, 0.0532709, 1.1305, 1.1305, 0.965599
2.97521, 1.72488, 1.16219, 0.065278, 1.16219, 1.16219, 0.962433
3.08642, 1.75682, 1.19565, 0.0776024, 1.19565, 1.19565, 0.959077
3.19967, 1.78876, 1.23096, 0.0902423, 1.23096, 1.23096, 0.955524
3.31497, 1.82071, 1.26822, 0.103196, 1.26822, 1.26822, 0.95177
3.4323, 1.85265, 1.30756, 0.116462, 1.30756, 1.30756, 0.947808
3.55168, 1.88459, 1.34908, 0.130038, 1.34908, 1.34908, 0.943634
3.67309, 1.91653, 1.39291, 0.143924, 1.39291, 1.39291, 0.939241
3.79655, 1.94847, 1.43919, 0.158117, 1.43919, 1.43919, 0.934627
3.92205, 1.98042, 1.48805, 0.172617, 1.48805, 1.48805, 0.929784
4.04959, 2.01236, 1.53965, 0.187422, 1.53965, 1.53965, 0.92471
4.17917, 2.0443, 1.59416, 0.202531, 1.59416, 1.59416, 0.919398
4.31078, 2.07624, 1.65174, 0.217942, 1.65174, 1.65174, 0.913847
4.44444, 2.10819, 1.7126, 0.233655, 1.7126, 1.7126, 0.90805
4.58014, 2.14013, 1.77692, 0.249669, 1.77692, 1.77692, 0.902006
4.71789, 2.17207, 1.84494, 0.265982, 1.84494, 1.84494, 0.895711
4.85767, 2.20401, 1.91687, 0.282593, 1.91687, 1.91687, 0.889161
4.99949, 2.23595, 1.99298, 0.299502, 1.99298, 1.99298, 0.882354
5.14335, 2.2679, 2.07352, 0.316708, 2.07352, 2.07352, 0.875289
5.28926, 2.29984, 2.15878, 0.334209, 2.15878, 2.15878, 0.867962
5.4372, 2.33178, 2.24908, 0.352005, 2.24908, 2.24908, 0.860373
5.58718, 2.36372, 2.34474, 0.370095, 2.34474, 2.34474, 0.852521
5.73921, 2.39566, 2.44612, 0.388478, 2.44612, 2.44612, 0.844406
5.89328, 2.42761, 2.5536, 0.407153, 2.5536, 2.5536, 0.836026
6.04938, 2.45955, 2.6676, 0.42612, 2.6676, 2.6676, 0.827383
6.20753, 2.49149, 2.78855, 0.445378, 2.78855, 2.78855, 0.818477
6.36772, 2.52343, 2.91693, 0.464926, 2.91693, 2.91693, 0.80931
6.52995, 2.55538, 3.05326, 0.484764, 3.05326, 3.05326, 0.799884
6.69421, 2.58732, 3.1981, 0.504891, 3.1981, 3.1981, 0.7902
6.86052, 2.61926, 3.35202, 0.525307, 3.35202, 3.35202, 0.780263
7.02887, 2.6512, 3.51568, 0.54601, 3.51568, 3.51568, 0.770076
7.19927, 2.68314, 3.68978, 0.567, 3.68978, 3.68978, 0.759642
7.3717, 2.71509, 3.87505, 0.588277, 3.87505, 3.87505, 0.748967
7.54617, 2.74703, 4.07231, 0.60984, 4.07231, 4.07231, 0.738056
7.72268, 2.77897, 4.28242, 0.631689, 4.28242, 4.28242, 0.726915
7.90123, 2.81091, 4.50633, 0.653823, 4.50633, 4.50633, 0.71555
8.08183, 2.84286, 4.74506, 0.676242, 4.74506, 4.74506, 0.703968
8.26446, 2.8748, 4.9997, 0.698944, 4.9997, 4.9997, 0.692177
8.44914, 2.90674, 5.27146, 0.721931, 5.27146, 5.27146, 0.680185
8.63585, 2.93868, 5.56161, 0.745201, 5.56161, 5.56161, 0.668002
8.82461, 2.97062, 5.87156, 0.768753, 5.87156, 5.87156, 0.655635
9.01541, 3.00257, 6.20281, 0.792588, 6.20281, 6.20281, 0.643096
9.20824, 3.03451, 6.557, 0.816705, 6.557, 6.557, 0.630394
9.40312, 3.06645, 6.93592, 0.841104, 6.93592, 6.93592, 0.617541
9.60004, 3.09839, 7.34149, 0.865784, 7.34149, 7.34149, 0.604548
9.799, 3.13034, 7.77581, 0.890746, 7.77581, 7.77581, 0.591426
10, 3.16228, 8.24114, 0.915987, 8.24114, 8.24114, 0.57819
1 Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
2 0, 0, 1, 0, 1, 1, 1
3 0.0010203, 0.0319422, 0.964651, -0.0156299, 0.964651, 0.964651, 1
4 0.00408122, 0.0638844, 0.933152, -0.0300474, 0.933152, 0.933152, 1
5 0.00918274, 0.0958266, 0.905034, -0.0433353, 0.905034, 0.905034, 1.00001
6 0.0163249, 0.127769, 0.879899, -0.055567, 0.879899, 0.879899, 1.00002
7 0.0255076, 0.159711, 0.857417, -0.0668077, 0.857417, 0.857417, 1.00004
8 0.0367309, 0.191653, 0.837306, -0.0771158, 0.837306, 0.837306, 1.00007
9 0.0499949, 0.223595, 0.819326, -0.0865435, 0.819326, 0.819326, 1.0001
10 0.0652995, 0.255538, 0.803271, -0.0951377, 0.803271, 0.803271, 1.00014
11 0.0826446, 0.28748, 0.788968, -0.102941, 0.788968, 0.788968, 1.00019
12 0.10203, 0.319422, 0.776264, -0.109991, 0.776264, 0.776264, 1.00024
13 0.123457, 0.351364, 0.765029, -0.116322, 0.765029, 0.765029, 1.00029
14 0.146924, 0.383306, 0.755151, -0.121966, 0.755151, 0.755151, 1.00035
15 0.172431, 0.415249, 0.746532, -0.126951, 0.746532, 0.746532, 1.00041
16 0.19998, 0.447191, 0.739087, -0.131304, 0.739087, 0.739087, 1.00047
17 0.229568, 0.479133, 0.732743, -0.135048, 0.732743, 0.732743, 1.00053
18 0.261198, 0.511075, 0.727436, -0.138205, 0.727436, 0.727436, 1.00059
19 0.294868, 0.543017, 0.723112, -0.140795, 0.723112, 0.723112, 1.00063
20 0.330579, 0.57496, 0.719722, -0.142835, 0.719722, 0.719722, 1.00067
21 0.36833, 0.606902, 0.717226, -0.144344, 0.717226, 0.717226, 1.0007
22 0.408122, 0.638844, 0.715589, -0.145337, 0.715589, 0.715589, 1.00071
23 0.449954, 0.670786, 0.714781, -0.145827, 0.714781, 0.714781, 1.00071
24 0.493827, 0.702728, 0.714779, -0.145828, 0.714779, 0.714779, 1.00068
25 0.539741, 0.734671, 0.715561, -0.145354, 0.715561, 0.715561, 1.00063
26 0.587695, 0.766613, 0.717111, -0.144414, 0.717111, 0.717111, 1.00055
27 0.63769, 0.798555, 0.719417, -0.143019, 0.719417, 0.719417, 1.00044
28 0.689726, 0.830497, 0.722469, -0.141181, 0.722469, 0.722469, 1.00029
29 0.743802, 0.862439, 0.726262, -0.138906, 0.726262, 0.726262, 1.00011
30 0.799918, 0.894382, 0.730793, -0.136206, 0.730793, 0.730793, 0.999883
31 0.858076, 0.926324, 0.736062, -0.133086, 0.736062, 0.736062, 0.999607
32 0.918274, 0.958266, 0.74207, -0.129555, 0.74207, 0.74207, 0.99928
33 0.980512, 0.990208, 0.748825, -0.12562, 0.748825, 0.748825, 0.998896
34 1.04479, 1.02215, 0.756334, -0.121287, 0.756334, 0.756334, 0.998451
35 1.11111, 1.05409, 0.764606, -0.116562, 0.764606, 0.764606, 0.99794
36 1.17947, 1.08603, 0.773657, -0.111452, 0.773657, 0.773657, 0.997358
37 1.24987, 1.11798, 0.7835, -0.105961, 0.7835, 0.7835, 0.9967
38 1.32231, 1.14992, 0.794155, -0.100095, 0.794155, 0.794155, 0.995961
39 1.3968, 1.18186, 0.805641, -0.0938585, 0.805641, 0.805641, 0.995136
40 1.47332, 1.2138, 0.817982, -0.0872561, 0.817982, 0.817982, 0.994219
41 1.55188, 1.24575, 0.831205, -0.080292, 0.831205, 0.831205, 0.993205
42 1.63249, 1.27769, 0.845337, -0.0729703, 0.845337, 0.845337, 0.992089
43 1.71513, 1.30963, 0.86041, -0.0652948, 0.86041, 0.86041, 0.990864
44 1.79982, 1.34157, 0.876458, -0.057269, 0.876458, 0.876458, 0.989525
45 1.88654, 1.37351, 0.893519, -0.0488964, 0.893519, 0.893519, 0.988067
46 1.97531, 1.40546, 0.911632, -0.0401802, 0.911632, 0.911632, 0.986483
47 2.06612, 1.4374, 0.930843, -0.0311235, 0.930843, 0.930843, 0.984767
48 2.15896, 1.46934, 0.951198, -0.0217292, 0.951198, 0.951198, 0.982915
49 2.25385, 1.50128, 0.972747, -0.0119999, 0.972747, 0.972747, 0.980918
50 2.35078, 1.53323, 0.995547, -0.00193836, 0.995547, 0.995547, 0.978773
51 2.44975, 1.56517, 1.01965, 0.00845299, 1.01965, 1.01965, 0.976473
52 2.55076, 1.59711, 1.04513, 0.0191718, 1.04513, 1.04513, 0.974011
53 2.65381, 1.62905, 1.07205, 0.0302158, 1.07205, 1.07205, 0.971382
54 2.7589, 1.66099, 1.10048, 0.0415828, 1.10048, 1.10048, 0.96858
55 2.86603, 1.69294, 1.1305, 0.0532709, 1.1305, 1.1305, 0.965599
56 2.97521, 1.72488, 1.16219, 0.065278, 1.16219, 1.16219, 0.962433
57 3.08642, 1.75682, 1.19565, 0.0776024, 1.19565, 1.19565, 0.959077
58 3.19967, 1.78876, 1.23096, 0.0902423, 1.23096, 1.23096, 0.955524
59 3.31497, 1.82071, 1.26822, 0.103196, 1.26822, 1.26822, 0.95177
60 3.4323, 1.85265, 1.30756, 0.116462, 1.30756, 1.30756, 0.947808
61 3.55168, 1.88459, 1.34908, 0.130038, 1.34908, 1.34908, 0.943634
62 3.67309, 1.91653, 1.39291, 0.143924, 1.39291, 1.39291, 0.939241
63 3.79655, 1.94847, 1.43919, 0.158117, 1.43919, 1.43919, 0.934627
64 3.92205, 1.98042, 1.48805, 0.172617, 1.48805, 1.48805, 0.929784
65 4.04959, 2.01236, 1.53965, 0.187422, 1.53965, 1.53965, 0.92471
66 4.17917, 2.0443, 1.59416, 0.202531, 1.59416, 1.59416, 0.919398
67 4.31078, 2.07624, 1.65174, 0.217942, 1.65174, 1.65174, 0.913847
68 4.44444, 2.10819, 1.7126, 0.233655, 1.7126, 1.7126, 0.90805
69 4.58014, 2.14013, 1.77692, 0.249669, 1.77692, 1.77692, 0.902006
70 4.71789, 2.17207, 1.84494, 0.265982, 1.84494, 1.84494, 0.895711
71 4.85767, 2.20401, 1.91687, 0.282593, 1.91687, 1.91687, 0.889161
72 4.99949, 2.23595, 1.99298, 0.299502, 1.99298, 1.99298, 0.882354
73 5.14335, 2.2679, 2.07352, 0.316708, 2.07352, 2.07352, 0.875289
74 5.28926, 2.29984, 2.15878, 0.334209, 2.15878, 2.15878, 0.867962
75 5.4372, 2.33178, 2.24908, 0.352005, 2.24908, 2.24908, 0.860373
76 5.58718, 2.36372, 2.34474, 0.370095, 2.34474, 2.34474, 0.852521
77 5.73921, 2.39566, 2.44612, 0.388478, 2.44612, 2.44612, 0.844406
78 5.89328, 2.42761, 2.5536, 0.407153, 2.5536, 2.5536, 0.836026
79 6.04938, 2.45955, 2.6676, 0.42612, 2.6676, 2.6676, 0.827383
80 6.20753, 2.49149, 2.78855, 0.445378, 2.78855, 2.78855, 0.818477
81 6.36772, 2.52343, 2.91693, 0.464926, 2.91693, 2.91693, 0.80931
82 6.52995, 2.55538, 3.05326, 0.484764, 3.05326, 3.05326, 0.799884
83 6.69421, 2.58732, 3.1981, 0.504891, 3.1981, 3.1981, 0.7902
84 6.86052, 2.61926, 3.35202, 0.525307, 3.35202, 3.35202, 0.780263
85 7.02887, 2.6512, 3.51568, 0.54601, 3.51568, 3.51568, 0.770076
86 7.19927, 2.68314, 3.68978, 0.567, 3.68978, 3.68978, 0.759642
87 7.3717, 2.71509, 3.87505, 0.588277, 3.87505, 3.87505, 0.748967
88 7.54617, 2.74703, 4.07231, 0.60984, 4.07231, 4.07231, 0.738056
89 7.72268, 2.77897, 4.28242, 0.631689, 4.28242, 4.28242, 0.726915
90 7.90123, 2.81091, 4.50633, 0.653823, 4.50633, 4.50633, 0.71555
91 8.08183, 2.84286, 4.74506, 0.676242, 4.74506, 4.74506, 0.703968
92 8.26446, 2.8748, 4.9997, 0.698944, 4.9997, 4.9997, 0.692177
93 8.44914, 2.90674, 5.27146, 0.721931, 5.27146, 5.27146, 0.680185
94 8.63585, 2.93868, 5.56161, 0.745201, 5.56161, 5.56161, 0.668002
95 8.82461, 2.97062, 5.87156, 0.768753, 5.87156, 5.87156, 0.655635
96 9.01541, 3.00257, 6.20281, 0.792588, 6.20281, 6.20281, 0.643096
97 9.20824, 3.03451, 6.557, 0.816705, 6.557, 6.557, 0.630394
98 9.40312, 3.06645, 6.93592, 0.841104, 6.93592, 6.93592, 0.617541
99 9.60004, 3.09839, 7.34149, 0.865784, 7.34149, 7.34149, 0.604548
100 9.799, 3.13034, 7.77581, 0.890746, 7.77581, 7.77581, 0.591426
101 10, 3.16228, 8.24114, 0.915987, 8.24114, 8.24114, 0.57819

270
test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer.xml Normal file
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<?xml version="1.0"?>
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq)
NaH3SiO4(aq) SiO2(aq) H3SiO4-
</speciesArray>
<state>
<temperature units="K"> 300 </temperature>
<pressure units="Pa">101325.0</pressure>
<soluteMolalities>
Na+:3.0
Cl-:3.0
H+:1.0499E-8
OH-:1.3765E-6
NaCl(aq):0.98492
NaOH(aq):3.8836E-6
NaH3SiO4(aq):6.8798E-5
SiO2(aq):3.0179E-5
H3SiO4-:1.0231E-6
</soluteMolalities>
</state>
<!-- thermo model identifies the inherited class
from ThermoPhase that will handle the thermodynamics.
-->
<thermo model="DebyeHuckel">
<standardConc model="solvent_volume" />
<activityCoefficients model="Pitzer_with_Beta_ij">
<!-- A_Debye units = sqrt(kg/gmol)
-->
<A_Debye> 1.172576 </A_Debye>
<!-- B_Debye units = sqrt(kg/gmol)/m
-->
<B_Debye> 3.28640E9 </B_Debye>
<ionicRadius default="3.042843" units="Angstroms">
</ionicRadius>
<DHBetaMatrix>
H+:Cl-:0.27
Na+:Cl-:0.15
Na+:OH-:0.06
</DHBetaMatrix>
<stoichIsMods>
NaCl(aq):-1.0
</stoichIsMods>
<electrolyteSpeciesType>
H+:chargedSpecies
NaCl(aq):weakAcidAssociated
</electrolyteSpeciesType>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
</phase>
<speciesData id="species_waterSolution">
<!-- species H2O(L) -->
<species name="H2O(L)">
<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="constant_incompressible">
<molarVolume> 0.05555555 </molarVolume>
</standardState>
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-125.5213, -125.5213
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-52.8716 , -52.8716
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
0.0 , 0.0
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-91.523 , -91.523
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaCl(aq)">
<atomArray> Na:1 Cl:1 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="SiO2(aq)">
<atomArray> Si:1 O:2 </atomArray>
<charge> 0 </charge>
<stoichIsMods> 0.0 </stoichIsMods>
<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaOH(aq)">
<atomArray> Na:1 O:1 H:1 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaH3SiO4(aq)">
<atomArray> Na:1 Si:1 O:4 H:3 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-63.47 , -63.47
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
</speciesData>
</ctml>

101
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Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
0, 0, 1, 0, 1, 1, 1
0.0010203, 0.0319422, 0.964282, -0.015796, 0.964282, 0.964282, 1
0.00408122, 0.0638844, 0.931783, -0.0306852, 0.931783, 0.931783, 1
0.00918274, 0.0958266, 0.902164, -0.0447144, 0.902164, 0.902164, 1.00001
0.0163249, 0.127769, 0.875133, -0.0579257, 0.875133, 0.875133, 1.00002
0.0255076, 0.159711, 0.850439, -0.070357, 0.850439, 0.850439, 1.00005
0.0367309, 0.191653, 0.827861, -0.0820425, 0.827861, 0.827861, 1.00008
0.0499949, 0.223595, 0.80721, -0.0930134, 0.80721, 0.80721, 1.00011
0.0652995, 0.255538, 0.78832, -0.103298, 0.78832, 0.78832, 1.00016
0.0826446, 0.28748, 0.771043, -0.112921, 0.771043, 0.771043, 1.00022
0.10203, 0.319422, 0.755253, -0.121907, 0.755253, 0.755253, 1.00028
0.123457, 0.351364, 0.740836, -0.130278, 0.740836, 0.740836, 1.00036
0.146924, 0.383306, 0.727693, -0.138052, 0.727693, 0.727693, 1.00044
0.172431, 0.415249, 0.715734, -0.145249, 0.715734, 0.715734, 1.00053
0.19998, 0.447191, 0.704882, -0.151884, 0.704882, 0.704882, 1.00063
0.229568, 0.479133, 0.695067, -0.157974, 0.695067, 0.695067, 1.00073
0.261198, 0.511075, 0.686227, -0.163532, 0.686227, 0.686227, 1.00083
0.294868, 0.543017, 0.678309, -0.168572, 0.678309, 0.678309, 1.00094
0.330579, 0.57496, 0.671263, -0.173107, 0.671263, 0.671263, 1.00104
0.36833, 0.606902, 0.665047, -0.177147, 0.665047, 0.665047, 1.00114
0.408122, 0.638844, 0.659623, -0.180704, 0.659623, 0.659623, 1.00123
0.449954, 0.670786, 0.654956, -0.183788, 0.654956, 0.654956, 1.00132
0.493827, 0.702728, 0.651019, -0.186407, 0.651019, 0.651019, 1.0014
0.539741, 0.734671, 0.647784, -0.18857, 0.647784, 0.647784, 1.00146
0.587695, 0.766613, 0.645229, -0.190286, 0.645229, 0.645229, 1.0015
0.63769, 0.798555, 0.643336, -0.191562, 0.643336, 0.643336, 1.00153
0.689726, 0.830497, 0.642087, -0.192406, 0.642087, 0.642087, 1.00153
0.743802, 0.862439, 0.641469, -0.192824, 0.641469, 0.641469, 1.00151
0.799918, 0.894382, 0.641471, -0.192823, 0.641471, 0.641471, 1.00145
0.858076, 0.926324, 0.642084, -0.192408, 0.642084, 0.642084, 1.00136
0.918274, 0.958266, 0.643301, -0.191586, 0.643301, 0.643301, 1.00124
0.980512, 0.990208, 0.645118, -0.190361, 0.645118, 0.645118, 1.00107
1.04479, 1.02215, 0.647531, -0.188739, 0.647531, 0.647531, 1.00085
1.11111, 1.05409, 0.650542, -0.186725, 0.650542, 0.650542, 1.00058
1.17947, 1.08603, 0.654151, -0.184322, 0.654151, 0.654151, 1.00025
1.24987, 1.11798, 0.658361, -0.181536, 0.658361, 0.658361, 0.999864
1.32231, 1.14992, 0.663177, -0.17837, 0.663177, 0.663177, 0.99941
1.3968, 1.18186, 0.668607, -0.174829, 0.668607, 0.668607, 0.998886
1.47332, 1.2138, 0.674659, -0.170916, 0.674659, 0.674659, 0.998285
1.55188, 1.24575, 0.681344, -0.166634, 0.681344, 0.681344, 0.997603
1.63249, 1.27769, 0.688673, -0.161987, 0.688673, 0.688673, 0.996833
1.71513, 1.30963, 0.696662, -0.156978, 0.696662, 0.696662, 0.995971
1.79982, 1.34157, 0.705326, -0.15161, 0.705326, 0.705326, 0.995011
1.88654, 1.37351, 0.714684, -0.145886, 0.714684, 0.714684, 0.993947
1.97531, 1.40546, 0.724755, -0.139809, 0.724755, 0.724755, 0.992773
2.06612, 1.4374, 0.735561, -0.133381, 0.735561, 0.735561, 0.991484
2.15896, 1.46934, 0.747127, -0.126605, 0.747127, 0.747127, 0.990073
2.25385, 1.50128, 0.75948, -0.119484, 0.75948, 0.75948, 0.988534
2.35078, 1.53323, 0.772647, -0.112019, 0.772647, 0.772647, 0.986861
2.44975, 1.56517, 0.786661, -0.104213, 0.786661, 0.786661, 0.985048
2.55076, 1.59711, 0.801553, -0.0960675, 0.801553, 0.801553, 0.98309
2.65381, 1.62905, 0.817362, -0.0875853, 0.817362, 0.817362, 0.980979
2.7589, 1.66099, 0.834126, -0.0787681, 0.834126, 0.834126, 0.978709
2.86603, 1.69294, 0.851888, -0.0696177, 0.851888, 0.851888, 0.976275
2.97521, 1.72488, 0.870691, -0.0601359, 0.870691, 0.870691, 0.97367
3.08642, 1.75682, 0.890585, -0.0503245, 0.890585, 0.890585, 0.970887
3.19967, 1.78876, 0.911622, -0.0401851, 0.911622, 0.911622, 0.967922
3.31497, 1.82071, 0.933858, -0.0297193, 0.933858, 0.933858, 0.964767
3.4323, 1.85265, 0.957351, -0.0189287, 0.957351, 0.957351, 0.961417
3.55168, 1.88459, 0.982167, -0.00781474, 0.982167, 0.982167, 0.957866
3.67309, 1.91653, 1.00837, 0.00362117, 1.00837, 1.00837, 0.954107
3.79655, 1.94847, 1.03604, 0.0153776, 1.03604, 1.03604, 0.950137
3.92205, 1.98042, 1.06525, 0.0274533, 1.06525, 1.06525, 0.945948
4.04959, 2.01236, 1.09609, 0.039847, 1.09609, 1.09609, 0.941535
4.17917, 2.0443, 1.12864, 0.0525574, 1.12864, 1.12864, 0.936894
4.31078, 2.07624, 1.16301, 0.0655832, 1.16301, 1.16301, 0.932019
4.44444, 2.10819, 1.19929, 0.0789235, 1.19929, 1.19929, 0.926906
4.58014, 2.14013, 1.23759, 0.092577, 1.23759, 1.23759, 0.92155
4.71789, 2.17207, 1.27803, 0.106543, 1.27803, 1.27803, 0.915947
4.85767, 2.20401, 1.32075, 0.12082, 1.32075, 1.32075, 0.910093
4.99949, 2.23595, 1.36586, 0.135407, 1.36586, 1.36586, 0.903984
5.14335, 2.2679, 1.41352, 0.150303, 1.41352, 1.41352, 0.897617
5.28926, 2.29984, 1.46389, 0.165507, 1.46389, 1.46389, 0.890988
5.4372, 2.33178, 1.51712, 0.181019, 1.51712, 1.51712, 0.884096
5.58718, 2.36372, 1.57339, 0.196837, 1.57339, 1.57339, 0.876938
5.73921, 2.39566, 1.6329, 0.212961, 1.6329, 1.6329, 0.869513
5.89328, 2.42761, 1.69586, 0.229389, 1.69586, 1.69586, 0.861818
6.04938, 2.45955, 1.76247, 0.246122, 1.76247, 1.76247, 0.853853
6.20753, 2.49149, 1.83298, 0.263157, 1.83298, 1.83298, 0.845617
6.36772, 2.52343, 1.90764, 0.280496, 1.90764, 1.90764, 0.83711
6.52995, 2.55538, 1.98671, 0.298135, 1.98671, 1.98671, 0.828334
6.69421, 2.58732, 2.0705, 0.316076, 2.0705, 2.0705, 0.819288
6.86052, 2.61926, 2.15932, 0.334317, 2.15932, 2.15932, 0.809975
7.02887, 2.6512, 2.2535, 0.352858, 2.2535, 2.2535, 0.800396
7.19927, 2.68314, 2.35341, 0.371697, 2.35341, 2.35341, 0.790555
7.3717, 2.71509, 2.45943, 0.390835, 2.45943, 2.45943, 0.780454
7.54617, 2.74703, 2.572, 0.410271, 2.572, 2.572, 0.770097
7.72268, 2.77897, 2.69156, 0.430004, 2.69156, 2.69156, 0.759489
7.90123, 2.81091, 2.8186, 0.450033, 2.8186, 2.8186, 0.748635
8.08183, 2.84286, 2.95365, 0.470358, 2.95365, 2.95365, 0.737541
8.26446, 2.8748, 3.09727, 0.490979, 3.09727, 3.09727, 0.726212
8.44914, 2.90674, 3.25008, 0.511895, 3.25008, 3.25008, 0.714656
8.63585, 2.93868, 3.41275, 0.533105, 3.41275, 3.41275, 0.70288
8.82461, 2.97062, 3.58599, 0.554609, 3.58599, 3.58599, 0.690892
9.01541, 3.00257, 3.77056, 0.576406, 3.77056, 3.77056, 0.678701
9.20824, 3.03451, 3.96731, 0.598496, 3.96731, 3.96731, 0.666316
9.40312, 3.06645, 4.17714, 0.620879, 4.17714, 4.17714, 0.653747
9.60004, 3.09839, 4.40102, 0.643553, 4.40102, 4.40102, 0.641005
9.799, 3.13034, 4.64001, 0.666519, 4.64001, 4.64001, 0.6281
10, 3.16228, 4.89527, 0.689776, 4.89527, 4.89527, 0.615045
1 Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
2 0, 0, 1, 0, 1, 1, 1
3 0.0010203, 0.0319422, 0.964282, -0.015796, 0.964282, 0.964282, 1
4 0.00408122, 0.0638844, 0.931783, -0.0306852, 0.931783, 0.931783, 1
5 0.00918274, 0.0958266, 0.902164, -0.0447144, 0.902164, 0.902164, 1.00001
6 0.0163249, 0.127769, 0.875133, -0.0579257, 0.875133, 0.875133, 1.00002
7 0.0255076, 0.159711, 0.850439, -0.070357, 0.850439, 0.850439, 1.00005
8 0.0367309, 0.191653, 0.827861, -0.0820425, 0.827861, 0.827861, 1.00008
9 0.0499949, 0.223595, 0.80721, -0.0930134, 0.80721, 0.80721, 1.00011
10 0.0652995, 0.255538, 0.78832, -0.103298, 0.78832, 0.78832, 1.00016
11 0.0826446, 0.28748, 0.771043, -0.112921, 0.771043, 0.771043, 1.00022
12 0.10203, 0.319422, 0.755253, -0.121907, 0.755253, 0.755253, 1.00028
13 0.123457, 0.351364, 0.740836, -0.130278, 0.740836, 0.740836, 1.00036
14 0.146924, 0.383306, 0.727693, -0.138052, 0.727693, 0.727693, 1.00044
15 0.172431, 0.415249, 0.715734, -0.145249, 0.715734, 0.715734, 1.00053
16 0.19998, 0.447191, 0.704882, -0.151884, 0.704882, 0.704882, 1.00063
17 0.229568, 0.479133, 0.695067, -0.157974, 0.695067, 0.695067, 1.00073
18 0.261198, 0.511075, 0.686227, -0.163532, 0.686227, 0.686227, 1.00083
19 0.294868, 0.543017, 0.678309, -0.168572, 0.678309, 0.678309, 1.00094
20 0.330579, 0.57496, 0.671263, -0.173107, 0.671263, 0.671263, 1.00104
21 0.36833, 0.606902, 0.665047, -0.177147, 0.665047, 0.665047, 1.00114
22 0.408122, 0.638844, 0.659623, -0.180704, 0.659623, 0.659623, 1.00123
23 0.449954, 0.670786, 0.654956, -0.183788, 0.654956, 0.654956, 1.00132
24 0.493827, 0.702728, 0.651019, -0.186407, 0.651019, 0.651019, 1.0014
25 0.539741, 0.734671, 0.647784, -0.18857, 0.647784, 0.647784, 1.00146
26 0.587695, 0.766613, 0.645229, -0.190286, 0.645229, 0.645229, 1.0015
27 0.63769, 0.798555, 0.643336, -0.191562, 0.643336, 0.643336, 1.00153
28 0.689726, 0.830497, 0.642087, -0.192406, 0.642087, 0.642087, 1.00153
29 0.743802, 0.862439, 0.641469, -0.192824, 0.641469, 0.641469, 1.00151
30 0.799918, 0.894382, 0.641471, -0.192823, 0.641471, 0.641471, 1.00145
31 0.858076, 0.926324, 0.642084, -0.192408, 0.642084, 0.642084, 1.00136
32 0.918274, 0.958266, 0.643301, -0.191586, 0.643301, 0.643301, 1.00124
33 0.980512, 0.990208, 0.645118, -0.190361, 0.645118, 0.645118, 1.00107
34 1.04479, 1.02215, 0.647531, -0.188739, 0.647531, 0.647531, 1.00085
35 1.11111, 1.05409, 0.650542, -0.186725, 0.650542, 0.650542, 1.00058
36 1.17947, 1.08603, 0.654151, -0.184322, 0.654151, 0.654151, 1.00025
37 1.24987, 1.11798, 0.658361, -0.181536, 0.658361, 0.658361, 0.999864
38 1.32231, 1.14992, 0.663177, -0.17837, 0.663177, 0.663177, 0.99941
39 1.3968, 1.18186, 0.668607, -0.174829, 0.668607, 0.668607, 0.998886
40 1.47332, 1.2138, 0.674659, -0.170916, 0.674659, 0.674659, 0.998285
41 1.55188, 1.24575, 0.681344, -0.166634, 0.681344, 0.681344, 0.997603
42 1.63249, 1.27769, 0.688673, -0.161987, 0.688673, 0.688673, 0.996833
43 1.71513, 1.30963, 0.696662, -0.156978, 0.696662, 0.696662, 0.995971
44 1.79982, 1.34157, 0.705326, -0.15161, 0.705326, 0.705326, 0.995011
45 1.88654, 1.37351, 0.714684, -0.145886, 0.714684, 0.714684, 0.993947
46 1.97531, 1.40546, 0.724755, -0.139809, 0.724755, 0.724755, 0.992773
47 2.06612, 1.4374, 0.735561, -0.133381, 0.735561, 0.735561, 0.991484
48 2.15896, 1.46934, 0.747127, -0.126605, 0.747127, 0.747127, 0.990073
49 2.25385, 1.50128, 0.75948, -0.119484, 0.75948, 0.75948, 0.988534
50 2.35078, 1.53323, 0.772647, -0.112019, 0.772647, 0.772647, 0.986861
51 2.44975, 1.56517, 0.786661, -0.104213, 0.786661, 0.786661, 0.985048
52 2.55076, 1.59711, 0.801553, -0.0960675, 0.801553, 0.801553, 0.98309
53 2.65381, 1.62905, 0.817362, -0.0875853, 0.817362, 0.817362, 0.980979
54 2.7589, 1.66099, 0.834126, -0.0787681, 0.834126, 0.834126, 0.978709
55 2.86603, 1.69294, 0.851888, -0.0696177, 0.851888, 0.851888, 0.976275
56 2.97521, 1.72488, 0.870691, -0.0601359, 0.870691, 0.870691, 0.97367
57 3.08642, 1.75682, 0.890585, -0.0503245, 0.890585, 0.890585, 0.970887
58 3.19967, 1.78876, 0.911622, -0.0401851, 0.911622, 0.911622, 0.967922
59 3.31497, 1.82071, 0.933858, -0.0297193, 0.933858, 0.933858, 0.964767
60 3.4323, 1.85265, 0.957351, -0.0189287, 0.957351, 0.957351, 0.961417
61 3.55168, 1.88459, 0.982167, -0.00781474, 0.982167, 0.982167, 0.957866
62 3.67309, 1.91653, 1.00837, 0.00362117, 1.00837, 1.00837, 0.954107
63 3.79655, 1.94847, 1.03604, 0.0153776, 1.03604, 1.03604, 0.950137
64 3.92205, 1.98042, 1.06525, 0.0274533, 1.06525, 1.06525, 0.945948
65 4.04959, 2.01236, 1.09609, 0.039847, 1.09609, 1.09609, 0.941535
66 4.17917, 2.0443, 1.12864, 0.0525574, 1.12864, 1.12864, 0.936894
67 4.31078, 2.07624, 1.16301, 0.0655832, 1.16301, 1.16301, 0.932019
68 4.44444, 2.10819, 1.19929, 0.0789235, 1.19929, 1.19929, 0.926906
69 4.58014, 2.14013, 1.23759, 0.092577, 1.23759, 1.23759, 0.92155
70 4.71789, 2.17207, 1.27803, 0.106543, 1.27803, 1.27803, 0.915947
71 4.85767, 2.20401, 1.32075, 0.12082, 1.32075, 1.32075, 0.910093
72 4.99949, 2.23595, 1.36586, 0.135407, 1.36586, 1.36586, 0.903984
73 5.14335, 2.2679, 1.41352, 0.150303, 1.41352, 1.41352, 0.897617
74 5.28926, 2.29984, 1.46389, 0.165507, 1.46389, 1.46389, 0.890988
75 5.4372, 2.33178, 1.51712, 0.181019, 1.51712, 1.51712, 0.884096
76 5.58718, 2.36372, 1.57339, 0.196837, 1.57339, 1.57339, 0.876938
77 5.73921, 2.39566, 1.6329, 0.212961, 1.6329, 1.6329, 0.869513
78 5.89328, 2.42761, 1.69586, 0.229389, 1.69586, 1.69586, 0.861818
79 6.04938, 2.45955, 1.76247, 0.246122, 1.76247, 1.76247, 0.853853
80 6.20753, 2.49149, 1.83298, 0.263157, 1.83298, 1.83298, 0.845617
81 6.36772, 2.52343, 1.90764, 0.280496, 1.90764, 1.90764, 0.83711
82 6.52995, 2.55538, 1.98671, 0.298135, 1.98671, 1.98671, 0.828334
83 6.69421, 2.58732, 2.0705, 0.316076, 2.0705, 2.0705, 0.819288
84 6.86052, 2.61926, 2.15932, 0.334317, 2.15932, 2.15932, 0.809975
85 7.02887, 2.6512, 2.2535, 0.352858, 2.2535, 2.2535, 0.800396
86 7.19927, 2.68314, 2.35341, 0.371697, 2.35341, 2.35341, 0.790555
87 7.3717, 2.71509, 2.45943, 0.390835, 2.45943, 2.45943, 0.780454
88 7.54617, 2.74703, 2.572, 0.410271, 2.572, 2.572, 0.770097
89 7.72268, 2.77897, 2.69156, 0.430004, 2.69156, 2.69156, 0.759489
90 7.90123, 2.81091, 2.8186, 0.450033, 2.8186, 2.8186, 0.748635
91 8.08183, 2.84286, 2.95365, 0.470358, 2.95365, 2.95365, 0.737541
92 8.26446, 2.8748, 3.09727, 0.490979, 3.09727, 3.09727, 0.726212
93 8.44914, 2.90674, 3.25008, 0.511895, 3.25008, 3.25008, 0.714656
94 8.63585, 2.93868, 3.41275, 0.533105, 3.41275, 3.41275, 0.70288
95 8.82461, 2.97062, 3.58599, 0.554609, 3.58599, 3.58599, 0.690892
96 9.01541, 3.00257, 3.77056, 0.576406, 3.77056, 3.77056, 0.678701
97 9.20824, 3.03451, 3.96731, 0.598496, 3.96731, 3.96731, 0.666316
98 9.40312, 3.06645, 4.17714, 0.620879, 4.17714, 4.17714, 0.653747
99 9.60004, 3.09839, 4.40102, 0.643553, 4.40102, 4.40102, 0.641005
100 9.799, 3.13034, 4.64001, 0.666519, 4.64001, 4.64001, 0.6281
101 10, 3.16228, 4.89527, 0.689776, 4.89527, 4.89527, 0.615045

262
test_problems/cathermo/DH_graph_1/DH_NaCl_acommon.xml Normal file
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@@ -0,0 +1,262 @@
<?xml version="1.0"?>
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<state>
<temperature units="K"> 300 </temperature>
<pressure units="Pa">101325.0</pressure>
<soluteMolalities>
Na+:9.3549
Cl-:9.3549
H+:1.0499E-8
OH-:1.3765E-6
NaCl(aq):0.98492
NaOH(aq):3.8836E-6
NaH3SiO4(aq):6.8798E-5
SiO2(aq):3.0179E-5
H3SiO4-:1.0231E-6
</soluteMolalities>
</state>
<!-- thermo model identifies the inherited class
from ThermoPhase that will handle the thermodynamics.
-->
<thermo model="DebyeHuckel">
<standardConc model="solvent_volume" />
<activityCoefficients model="Bdot_with_common_a">
<!-- A_Debye units = sqrt(kg/gmol)
-->
<A_Debye> 1.172576 </A_Debye>
<!-- B_Debye units = sqrt(kg/gmol)/m
-->
<B_Debye> 3.28640E9 </B_Debye>
<B_dot> 0.00 </B_dot>
<maxIonicStrength> 50.0 </maxIonicStrength>
<ionicRadius default="3.5" units="Angstroms">
Na+:4.0
Cl-:3.0
H+:9.0
OH-:3.5
</ionicRadius>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq)
NaH3SiO4(aq) H3SiO4-
</speciesArray>
<kinetics model="none" />
</phase>
<speciesData id="species_waterSolution">
<!-- species H2O(L) -->
<species name="H2O(L)">
<atomArray>H:2 O:1 </atomArray>
<thermo>
<NASA Tmax="600.0" Tmin="273.14999999999998" P0="101325.0">
<floatArray name="coeffs" size="7">
7.255750050E+01, -6.624454020E-01,
2.561987460E-03, -4.365919230E-06,
2.781789810E-09, -4.188671E+04, -2.8827879E+02
</floatArray>
</NASA>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 0.05555555 </molarVolume>
</standardState>
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
<H298 units="kJ/mol"> -240.34 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-103.98186, -103.98186
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -167.08 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-74.20664, -74.20664
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
0.0, 0.0
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -230.015 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-91.50963 , -85.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaCl(aq)">
<atomArray> Na:1 Cl:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> -96.03E3 </H298>
<numPoints> 2 </numPoints>
<!-- -176.188, -176.188 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-174.5057463, -174.5057463
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaOH(aq)">
<atomArray> Na:1 O:1 H:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -472.4865 </H298>
<numPoints> 2 </numPoints>
<!-- -193.6185, -193.9308 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-195.02569, -195.02569
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="SiO2(aq)">
<atomArray> Si:1 O:2 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> 0.0 </stoichIsMods>
<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-363.2104, -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaH3SiO4(aq)">
<atomArray> Na:1 H:3 Si:1 O:4 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-694.683918 , -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-588.0556 , -450
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
</speciesData>
</ctml>

101
test_problems/cathermo/DH_graph_1/DH_NaCl_acommon_blessed.csv Normal file
View File

@@ -0,0 +1,101 @@
Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
0, 0, 1, 0, 1, 1, 1
0.0010203, 0.0319422, 0.964518, -0.0156899, 0.964518, 0.964518, 1
0.00408122, 0.0638844, 0.932597, -0.0303058, 0.932597, 0.932597, 1
0.00918274, 0.0958266, 0.903745, -0.0439543, 0.903745, 0.903745, 1.00001
0.0163249, 0.127769, 0.87755, -0.0567283, 0.87755, 0.87755, 1.00002
0.0255076, 0.159711, 0.853671, -0.0687094, 0.853671, 0.853671, 1.00004
0.0367309, 0.191653, 0.831823, -0.0799691, 0.831823, 0.831823, 1.00007
0.0499949, 0.223595, 0.811763, -0.0905707, 0.811763, 0.811763, 1.00011
0.0652995, 0.255538, 0.793286, -0.10057, 0.793286, 0.793286, 1.00016
0.0826446, 0.28748, 0.776216, -0.110018, 0.776216, 0.776216, 1.00021
0.10203, 0.319422, 0.760401, -0.118957, 0.760401, 0.760401, 1.00028
0.123457, 0.351364, 0.745712, -0.127429, 0.745712, 0.745712, 1.00035
0.146924, 0.383306, 0.732034, -0.135469, 0.732034, 0.732034, 1.00044
0.172431, 0.415249, 0.719269, -0.143109, 0.719269, 0.719269, 1.00054
0.19998, 0.447191, 0.70733, -0.150378, 0.70733, 0.70733, 1.00064
0.229568, 0.479133, 0.696141, -0.157303, 0.696141, 0.696141, 1.00076
0.261198, 0.511075, 0.685635, -0.163907, 0.685635, 0.685635, 1.00088
0.294868, 0.543017, 0.675752, -0.170213, 0.675752, 0.675752, 1.00101
0.330579, 0.57496, 0.666439, -0.17624, 0.666439, 0.666439, 1.00116
0.36833, 0.606902, 0.657649, -0.182006, 0.657649, 0.657649, 1.00131
0.408122, 0.638844, 0.649341, -0.187527, 0.649341, 0.649341, 1.00146
0.449954, 0.670786, 0.641475, -0.19282, 0.641475, 0.641475, 1.00163
0.493827, 0.702728, 0.634019, -0.197898, 0.634019, 0.634019, 1.0018
0.539741, 0.734671, 0.626941, -0.202773, 0.626941, 0.626941, 1.00198
0.587695, 0.766613, 0.620214, -0.207458, 0.620214, 0.620214, 1.00217
0.63769, 0.798555, 0.613813, -0.211964, 0.613813, 0.613813, 1.00236
0.689726, 0.830497, 0.607715, -0.2163, 0.607715, 0.607715, 1.00255
0.743802, 0.862439, 0.601899, -0.220476, 0.601899, 0.601899, 1.00275
0.799918, 0.894382, 0.596347, -0.224501, 0.596347, 0.596347, 1.00296
0.858076, 0.926324, 0.59104, -0.228383, 0.59104, 0.59104, 1.00316
0.918274, 0.958266, 0.585964, -0.232129, 0.585964, 0.585964, 1.00337
0.980512, 0.990208, 0.581103, -0.235747, 0.581103, 0.581103, 1.00358
1.04479, 1.02215, 0.576445, -0.239242, 0.576445, 0.576445, 1.0038
1.11111, 1.05409, 0.571977, -0.242621, 0.571977, 0.571977, 1.00401
1.17947, 1.08603, 0.567688, -0.24589, 0.567688, 0.567688, 1.00422
1.24987, 1.11798, 0.563568, -0.249054, 0.563568, 0.563568, 1.00444
1.32231, 1.14992, 0.559606, -0.252117, 0.559606, 0.559606, 1.00465
1.3968, 1.18186, 0.555795, -0.255086, 0.555795, 0.555795, 1.00486
1.47332, 1.2138, 0.552125, -0.257963, 0.552125, 0.552125, 1.00507
1.55188, 1.24575, 0.548589, -0.260753, 0.548589, 0.548589, 1.00527
1.63249, 1.27769, 0.54518, -0.26346, 0.54518, 0.54518, 1.00547
1.71513, 1.30963, 0.541891, -0.266088, 0.541891, 0.541891, 1.00567
1.79982, 1.34157, 0.538716, -0.26864, 0.538716, 0.538716, 1.00586
1.88654, 1.37351, 0.535649, -0.271119, 0.535649, 0.535649, 1.00605
1.97531, 1.40546, 0.532686, -0.273529, 0.532686, 0.532686, 1.00623
2.06612, 1.4374, 0.52982, -0.275872, 0.52982, 0.52982, 1.0064
2.15896, 1.46934, 0.527047, -0.278151, 0.527047, 0.527047, 1.00656
2.25385, 1.50128, 0.524363, -0.280368, 0.524363, 0.524363, 1.00672
2.35078, 1.53323, 0.521763, -0.282527, 0.521763, 0.521763, 1.00686
2.44975, 1.56517, 0.519244, -0.284629, 0.519244, 0.519244, 1.007
2.55076, 1.59711, 0.516802, -0.286676, 0.516802, 0.516802, 1.00712
2.65381, 1.62905, 0.514433, -0.288671, 0.514433, 0.514433, 1.00724
2.7589, 1.66099, 0.512134, -0.290616, 0.512134, 0.512134, 1.00734
2.86603, 1.69294, 0.509903, -0.292512, 0.509903, 0.509903, 1.00742
2.97521, 1.72488, 0.507736, -0.294362, 0.507736, 0.507736, 1.0075
3.08642, 1.75682, 0.505631, -0.296166, 0.505631, 0.505631, 1.00756
3.19967, 1.78876, 0.503585, -0.297928, 0.503585, 0.503585, 1.0076
3.31497, 1.82071, 0.501595, -0.299647, 0.501595, 0.501595, 1.00763
3.4323, 1.85265, 0.499659, -0.301326, 0.499659, 0.499659, 1.00764
3.55168, 1.88459, 0.497776, -0.302966, 0.497776, 0.497776, 1.00764
3.67309, 1.91653, 0.495943, -0.304568, 0.495943, 0.495943, 1.00761
3.79655, 1.94847, 0.494158, -0.306135, 0.494158, 0.494158, 1.00757
3.92205, 1.98042, 0.492419, -0.307666, 0.492419, 0.492419, 1.00751
4.04959, 2.01236, 0.490724, -0.309163, 0.490724, 0.490724, 1.00743
4.17917, 2.0443, 0.489072, -0.310627, 0.489072, 0.489072, 1.00732
4.31078, 2.07624, 0.487462, -0.312059, 0.487462, 0.487462, 1.0072
4.44444, 2.10819, 0.485891, -0.313461, 0.485891, 0.485891, 1.00705
4.58014, 2.14013, 0.484358, -0.314833, 0.484358, 0.484358, 1.00688
4.71789, 2.17207, 0.482863, -0.316176, 0.482863, 0.482863, 1.00668
4.85767, 2.20401, 0.481403, -0.317492, 0.481403, 0.481403, 1.00646
4.99949, 2.23595, 0.479977, -0.31878, 0.479977, 0.479977, 1.00622
5.14335, 2.2679, 0.478584, -0.320042, 0.478584, 0.478584, 1.00594
5.28926, 2.29984, 0.477223, -0.321278, 0.477223, 0.477223, 1.00565
5.4372, 2.33178, 0.475894, -0.32249, 0.475894, 0.475894, 1.00532
5.58718, 2.36372, 0.474594, -0.323678, 0.474594, 0.474594, 1.00497
5.73921, 2.39566, 0.473323, -0.324843, 0.473323, 0.473323, 1.00458
5.89328, 2.42761, 0.472079, -0.325985, 0.472079, 0.472079, 1.00417
6.04938, 2.45955, 0.470863, -0.327105, 0.470863, 0.470863, 1.00373
6.20753, 2.49149, 0.469673, -0.328204, 0.469673, 0.469673, 1.00325
6.36772, 2.52343, 0.468509, -0.329282, 0.468509, 0.468509, 1.00275
6.52995, 2.55538, 0.467369, -0.33034, 0.467369, 0.467369, 1.00221
6.69421, 2.58732, 0.466253, -0.331379, 0.466253, 0.466253, 1.00164
6.86052, 2.61926, 0.465159, -0.332398, 0.465159, 0.465159, 1.00104
7.02887, 2.6512, 0.464088, -0.333399, 0.464088, 0.464088, 1.0004
7.19927, 2.68314, 0.463039, -0.334382, 0.463039, 0.463039, 0.999728
7.3717, 2.71509, 0.462011, -0.335348, 0.462011, 0.462011, 0.99902
7.54617, 2.74703, 0.461003, -0.336296, 0.461003, 0.461003, 0.998277
7.72268, 2.77897, 0.460015, -0.337228, 0.460015, 0.460015, 0.997496
7.90123, 2.81091, 0.459046, -0.338144, 0.459046, 0.459046, 0.996679
8.08183, 2.84286, 0.458096, -0.339044, 0.458096, 0.458096, 0.995824
8.26446, 2.8748, 0.457164, -0.339928, 0.457164, 0.457164, 0.994931
8.44914, 2.90674, 0.456249, -0.340798, 0.456249, 0.456249, 0.993999
8.63585, 2.93868, 0.455352, -0.341653, 0.455352, 0.455352, 0.993028
8.82461, 2.97062, 0.454471, -0.342494, 0.454471, 0.454471, 0.992017
9.01541, 3.00257, 0.453607, -0.34332, 0.453607, 0.453607, 0.990966
9.20824, 3.03451, 0.452758, -0.344134, 0.452758, 0.452758, 0.989874
9.40312, 3.06645, 0.451925, -0.344934, 0.451925, 0.451925, 0.988741
9.60004, 3.09839, 0.451106, -0.345721, 0.451106, 0.451106, 0.987567
9.799, 3.13034, 0.450302, -0.346496, 0.450302, 0.450302, 0.98635
10, 3.16228, 0.449512, -0.347258, 0.449512, 0.449512, 0.98509
1 Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
2 0, 0, 1, 0, 1, 1, 1
3 0.0010203, 0.0319422, 0.964518, -0.0156899, 0.964518, 0.964518, 1
4 0.00408122, 0.0638844, 0.932597, -0.0303058, 0.932597, 0.932597, 1
5 0.00918274, 0.0958266, 0.903745, -0.0439543, 0.903745, 0.903745, 1.00001
6 0.0163249, 0.127769, 0.87755, -0.0567283, 0.87755, 0.87755, 1.00002
7 0.0255076, 0.159711, 0.853671, -0.0687094, 0.853671, 0.853671, 1.00004
8 0.0367309, 0.191653, 0.831823, -0.0799691, 0.831823, 0.831823, 1.00007
9 0.0499949, 0.223595, 0.811763, -0.0905707, 0.811763, 0.811763, 1.00011
10 0.0652995, 0.255538, 0.793286, -0.10057, 0.793286, 0.793286, 1.00016
11 0.0826446, 0.28748, 0.776216, -0.110018, 0.776216, 0.776216, 1.00021
12 0.10203, 0.319422, 0.760401, -0.118957, 0.760401, 0.760401, 1.00028
13 0.123457, 0.351364, 0.745712, -0.127429, 0.745712, 0.745712, 1.00035
14 0.146924, 0.383306, 0.732034, -0.135469, 0.732034, 0.732034, 1.00044
15 0.172431, 0.415249, 0.719269, -0.143109, 0.719269, 0.719269, 1.00054
16 0.19998, 0.447191, 0.70733, -0.150378, 0.70733, 0.70733, 1.00064
17 0.229568, 0.479133, 0.696141, -0.157303, 0.696141, 0.696141, 1.00076
18 0.261198, 0.511075, 0.685635, -0.163907, 0.685635, 0.685635, 1.00088
19 0.294868, 0.543017, 0.675752, -0.170213, 0.675752, 0.675752, 1.00101
20 0.330579, 0.57496, 0.666439, -0.17624, 0.666439, 0.666439, 1.00116
21 0.36833, 0.606902, 0.657649, -0.182006, 0.657649, 0.657649, 1.00131
22 0.408122, 0.638844, 0.649341, -0.187527, 0.649341, 0.649341, 1.00146
23 0.449954, 0.670786, 0.641475, -0.19282, 0.641475, 0.641475, 1.00163
24 0.493827, 0.702728, 0.634019, -0.197898, 0.634019, 0.634019, 1.0018
25 0.539741, 0.734671, 0.626941, -0.202773, 0.626941, 0.626941, 1.00198
26 0.587695, 0.766613, 0.620214, -0.207458, 0.620214, 0.620214, 1.00217
27 0.63769, 0.798555, 0.613813, -0.211964, 0.613813, 0.613813, 1.00236
28 0.689726, 0.830497, 0.607715, -0.2163, 0.607715, 0.607715, 1.00255
29 0.743802, 0.862439, 0.601899, -0.220476, 0.601899, 0.601899, 1.00275
30 0.799918, 0.894382, 0.596347, -0.224501, 0.596347, 0.596347, 1.00296
31 0.858076, 0.926324, 0.59104, -0.228383, 0.59104, 0.59104, 1.00316
32 0.918274, 0.958266, 0.585964, -0.232129, 0.585964, 0.585964, 1.00337
33 0.980512, 0.990208, 0.581103, -0.235747, 0.581103, 0.581103, 1.00358
34 1.04479, 1.02215, 0.576445, -0.239242, 0.576445, 0.576445, 1.0038
35 1.11111, 1.05409, 0.571977, -0.242621, 0.571977, 0.571977, 1.00401
36 1.17947, 1.08603, 0.567688, -0.24589, 0.567688, 0.567688, 1.00422
37 1.24987, 1.11798, 0.563568, -0.249054, 0.563568, 0.563568, 1.00444
38 1.32231, 1.14992, 0.559606, -0.252117, 0.559606, 0.559606, 1.00465
39 1.3968, 1.18186, 0.555795, -0.255086, 0.555795, 0.555795, 1.00486
40 1.47332, 1.2138, 0.552125, -0.257963, 0.552125, 0.552125, 1.00507
41 1.55188, 1.24575, 0.548589, -0.260753, 0.548589, 0.548589, 1.00527
42 1.63249, 1.27769, 0.54518, -0.26346, 0.54518, 0.54518, 1.00547
43 1.71513, 1.30963, 0.541891, -0.266088, 0.541891, 0.541891, 1.00567
44 1.79982, 1.34157, 0.538716, -0.26864, 0.538716, 0.538716, 1.00586
45 1.88654, 1.37351, 0.535649, -0.271119, 0.535649, 0.535649, 1.00605
46 1.97531, 1.40546, 0.532686, -0.273529, 0.532686, 0.532686, 1.00623
47 2.06612, 1.4374, 0.52982, -0.275872, 0.52982, 0.52982, 1.0064
48 2.15896, 1.46934, 0.527047, -0.278151, 0.527047, 0.527047, 1.00656
49 2.25385, 1.50128, 0.524363, -0.280368, 0.524363, 0.524363, 1.00672
50 2.35078, 1.53323, 0.521763, -0.282527, 0.521763, 0.521763, 1.00686
51 2.44975, 1.56517, 0.519244, -0.284629, 0.519244, 0.519244, 1.007
52 2.55076, 1.59711, 0.516802, -0.286676, 0.516802, 0.516802, 1.00712
53 2.65381, 1.62905, 0.514433, -0.288671, 0.514433, 0.514433, 1.00724
54 2.7589, 1.66099, 0.512134, -0.290616, 0.512134, 0.512134, 1.00734
55 2.86603, 1.69294, 0.509903, -0.292512, 0.509903, 0.509903, 1.00742
56 2.97521, 1.72488, 0.507736, -0.294362, 0.507736, 0.507736, 1.0075
57 3.08642, 1.75682, 0.505631, -0.296166, 0.505631, 0.505631, 1.00756
58 3.19967, 1.78876, 0.503585, -0.297928, 0.503585, 0.503585, 1.0076
59 3.31497, 1.82071, 0.501595, -0.299647, 0.501595, 0.501595, 1.00763
60 3.4323, 1.85265, 0.499659, -0.301326, 0.499659, 0.499659, 1.00764
61 3.55168, 1.88459, 0.497776, -0.302966, 0.497776, 0.497776, 1.00764
62 3.67309, 1.91653, 0.495943, -0.304568, 0.495943, 0.495943, 1.00761
63 3.79655, 1.94847, 0.494158, -0.306135, 0.494158, 0.494158, 1.00757
64 3.92205, 1.98042, 0.492419, -0.307666, 0.492419, 0.492419, 1.00751
65 4.04959, 2.01236, 0.490724, -0.309163, 0.490724, 0.490724, 1.00743
66 4.17917, 2.0443, 0.489072, -0.310627, 0.489072, 0.489072, 1.00732
67 4.31078, 2.07624, 0.487462, -0.312059, 0.487462, 0.487462, 1.0072
68 4.44444, 2.10819, 0.485891, -0.313461, 0.485891, 0.485891, 1.00705
69 4.58014, 2.14013, 0.484358, -0.314833, 0.484358, 0.484358, 1.00688
70 4.71789, 2.17207, 0.482863, -0.316176, 0.482863, 0.482863, 1.00668
71 4.85767, 2.20401, 0.481403, -0.317492, 0.481403, 0.481403, 1.00646
72 4.99949, 2.23595, 0.479977, -0.31878, 0.479977, 0.479977, 1.00622
73 5.14335, 2.2679, 0.478584, -0.320042, 0.478584, 0.478584, 1.00594
74 5.28926, 2.29984, 0.477223, -0.321278, 0.477223, 0.477223, 1.00565
75 5.4372, 2.33178, 0.475894, -0.32249, 0.475894, 0.475894, 1.00532
76 5.58718, 2.36372, 0.474594, -0.323678, 0.474594, 0.474594, 1.00497
77 5.73921, 2.39566, 0.473323, -0.324843, 0.473323, 0.473323, 1.00458
78 5.89328, 2.42761, 0.472079, -0.325985, 0.472079, 0.472079, 1.00417
79 6.04938, 2.45955, 0.470863, -0.327105, 0.470863, 0.470863, 1.00373
80 6.20753, 2.49149, 0.469673, -0.328204, 0.469673, 0.469673, 1.00325
81 6.36772, 2.52343, 0.468509, -0.329282, 0.468509, 0.468509, 1.00275
82 6.52995, 2.55538, 0.467369, -0.33034, 0.467369, 0.467369, 1.00221
83 6.69421, 2.58732, 0.466253, -0.331379, 0.466253, 0.466253, 1.00164
84 6.86052, 2.61926, 0.465159, -0.332398, 0.465159, 0.465159, 1.00104
85 7.02887, 2.6512, 0.464088, -0.333399, 0.464088, 0.464088, 1.0004
86 7.19927, 2.68314, 0.463039, -0.334382, 0.463039, 0.463039, 0.999728
87 7.3717, 2.71509, 0.462011, -0.335348, 0.462011, 0.462011, 0.99902
88 7.54617, 2.74703, 0.461003, -0.336296, 0.461003, 0.461003, 0.998277
89 7.72268, 2.77897, 0.460015, -0.337228, 0.460015, 0.460015, 0.997496
90 7.90123, 2.81091, 0.459046, -0.338144, 0.459046, 0.459046, 0.996679
91 8.08183, 2.84286, 0.458096, -0.339044, 0.458096, 0.458096, 0.995824
92 8.26446, 2.8748, 0.457164, -0.339928, 0.457164, 0.457164, 0.994931
93 8.44914, 2.90674, 0.456249, -0.340798, 0.456249, 0.456249, 0.993999
94 8.63585, 2.93868, 0.455352, -0.341653, 0.455352, 0.455352, 0.993028
95 8.82461, 2.97062, 0.454471, -0.342494, 0.454471, 0.454471, 0.992017
96 9.01541, 3.00257, 0.453607, -0.34332, 0.453607, 0.453607, 0.990966
97 9.20824, 3.03451, 0.452758, -0.344134, 0.452758, 0.452758, 0.989874
98 9.40312, 3.06645, 0.451925, -0.344934, 0.451925, 0.451925, 0.988741
99 9.60004, 3.09839, 0.451106, -0.345721, 0.451106, 0.451106, 0.987567
100 9.799, 3.13034, 0.450302, -0.346496, 0.450302, 0.450302, 0.98635
101 10, 3.16228, 0.449512, -0.347258, 0.449512, 0.449512, 0.98509

262
test_problems/cathermo/DH_graph_1/DH_NaCl_bdotak.xml Normal file
View File

@@ -0,0 +1,262 @@
<?xml version="1.0"?>
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<state>
<temperature units="K"> 300 </temperature>
<pressure units="Pa">101325.0</pressure>
<soluteMolalities>
Na+:9.3549
Cl-:9.3549
H+:1.0499E-8
OH-:1.3765E-6
NaCl(aq):0.98492
NaOH(aq):3.8836E-6
NaH3SiO4(aq):6.8798E-5
SiO2(aq):3.0179E-5
H3SiO4-:1.0231E-6
</soluteMolalities>
</state>
<!-- thermo model identifies the inherited class
from ThermoPhase that will handle the thermodynamics.
-->
<thermo model="DebyeHuckel">
<standardConc model="solvent_volume" />
<activityCoefficients model="Bdot_with_variable_a">
<!-- A_Debye units = sqrt(kg/gmol)
-->
<A_Debye> 1.172576 </A_Debye>
<!-- B_Debye units = sqrt(kg/gmol)/m
-->
<B_Debye> 3.28640E9 </B_Debye>
<B_dot> 0.0410 </B_dot>
<maxIonicStrength> 50.0 </maxIonicStrength>
<ionicRadius default="4.0" units="Angstroms">
Na+:4.0
Cl-:3.0
H+:9.0
OH-:3.5
</ionicRadius>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq)
NaH3SiO4(aq) H3SiO4-
</speciesArray>
<kinetics model="none" />
</phase>
<speciesData id="species_waterSolution">
<!-- species H2O(L) -->
<species name="H2O(L)">
<atomArray>H:2 O:1 </atomArray>
<thermo>
<NASA Tmax="600.0" Tmin="273.14999999999998" P0="101325.0">
<floatArray name="coeffs" size="7">
7.255750050E+01, -6.624454020E-01,
2.561987460E-03, -4.365919230E-06,
2.781789810E-09, -4.188671E+04, -2.8827879E+02
</floatArray>
</NASA>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 0.05555555 </molarVolume>
</standardState>
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
<H298 units="kJ/mol"> -240.34 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-103.98186, -103.98186
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -167.08 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-74.20664, -74.20664
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
0.0, 0.0
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -230.015 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-91.50963 , -85.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaCl(aq)">
<atomArray> Na:1 Cl:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> -96.03E3 </H298>
<numPoints> 2 </numPoints>
<!-- -176.188, -176.188 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-174.5057463, -174.5057463
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaOH(aq)">
<atomArray> Na:1 O:1 H:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -472.4865 </H298>
<numPoints> 2 </numPoints>
<!-- -193.6185, -193.9308 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-195.02569, -195.02569
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="SiO2(aq)">
<atomArray> Si:1 O:2 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> 0.0 </stoichIsMods>
<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-363.2104, -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaH3SiO4(aq)">
<atomArray> Na:1 H:3 Si:1 O:4 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-694.683918 , -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-588.0556 , -450
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
</speciesData>
</ctml>

101
test_problems/cathermo/DH_graph_1/DH_NaCl_bdotak_blessed.csv Normal file
View File

@@ -0,0 +1,101 @@
Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
0, 0, 1, 0, 1, 1, 1
0.0010203, 0.0319422, 0.96461, -0.0156485, 0.964786, 0.964433, 1
0.00408122, 0.0638844, 0.932951, -0.0301413, 0.933588, 0.932314, 1
0.00918274, 0.0958266, 0.90451, -0.0435866, 0.90581, 0.903212, 1.00001
0.0163249, 0.127769, 0.878865, -0.056078, 0.880969, 0.876765, 1.00002
0.0255076, 0.159711, 0.855663, -0.0676974, 0.858671, 0.852665, 1.00004
0.0367309, 0.191653, 0.83461, -0.0785164, 0.838588, 0.830651, 1.00007
0.0499949, 0.223595, 0.815458, -0.0885983, 0.820448, 0.810499, 1.00011
0.0652995, 0.255538, 0.797997, -0.097999, 0.804022, 0.792016, 1.00015
0.0826446, 0.28748, 0.782046, -0.106768, 0.789119, 0.775035, 1.0002
0.10203, 0.319422, 0.767451, -0.114949, 0.775574, 0.759412, 1.00026
0.123457, 0.351364, 0.754079, -0.122583, 0.763248, 0.745021, 1.00033
0.146924, 0.383306, 0.741815, -0.129704, 0.752019, 0.73175, 1.00041
0.172431, 0.415249, 0.730559, -0.136345, 0.741784, 0.719503, 1.00049
0.19998, 0.447191, 0.720222, -0.142534, 0.732454, 0.708194, 1.00058
0.229568, 0.479133, 0.710728, -0.148297, 0.723949, 0.697747, 1.00067
0.261198, 0.511075, 0.702008, -0.153658, 0.716202, 0.688096, 1.00077
0.294868, 0.543017, 0.694003, -0.158638, 0.709151, 0.67918, 1.00087
0.330579, 0.57496, 0.686661, -0.163258, 0.702744, 0.670946, 1.00098
0.36833, 0.606902, 0.679933, -0.167534, 0.696934, 0.663346, 1.00109
0.408122, 0.638844, 0.673777, -0.171484, 0.69168, 0.656338, 1.00119
0.449954, 0.670786, 0.668157, -0.175121, 0.686945, 0.649883, 1.0013
0.493827, 0.702728, 0.663039, -0.178461, 0.682697, 0.643947, 1.0014
0.539741, 0.734671, 0.658392, -0.181516, 0.678905, 0.638499, 1.0015
0.587695, 0.766613, 0.654189, -0.184296, 0.675544, 0.63351, 1.0016
0.63769, 0.798555, 0.650407, -0.186815, 0.672591, 0.628955, 1.00169
0.689726, 0.830497, 0.647023, -0.18908, 0.670024, 0.624812, 1.00177
0.743802, 0.862439, 0.644018, -0.191102, 0.667825, 0.621059, 1.00184
0.799918, 0.894382, 0.641374, -0.192889, 0.665978, 0.617678, 1.0019
0.858076, 0.926324, 0.639074, -0.194449, 0.664467, 0.614651, 1.00195
0.918274, 0.958266, 0.637104, -0.19579, 0.663278, 0.611963, 1.00198
0.980512, 0.990208, 0.635451, -0.196918, 0.662399, 0.6096, 1.00199
1.04479, 1.02215, 0.634103, -0.19784, 0.66182, 0.607548, 1.00199
1.11111, 1.05409, 0.63305, -0.198562, 0.66153, 0.605797, 1.00196
1.17947, 1.08603, 0.632282, -0.199089, 0.661521, 0.604335, 1.00192
1.24987, 1.11798, 0.631789, -0.199428, 0.661785, 0.603153, 1.00184
1.32231, 1.14992, 0.631565, -0.199582, 0.662315, 0.602242, 1.00174
1.3968, 1.18186, 0.631602, -0.199557, 0.663105, 0.601595, 1.00162
1.47332, 1.2138, 0.631893, -0.199356, 0.664149, 0.601203, 1.00146
1.55188, 1.24575, 0.632434, -0.198985, 0.665443, 0.601062, 1.00126
1.63249, 1.27769, 0.633219, -0.198446, 0.666982, 0.601165, 1.00103
1.71513, 1.30963, 0.634244, -0.197744, 0.668763, 0.601506, 1.00077
1.79982, 1.34157, 0.635504, -0.196881, 0.670782, 0.602082, 1.00046
1.88654, 1.37351, 0.636998, -0.195862, 0.673038, 0.602888, 1.00011
1.97531, 1.40546, 0.638721, -0.194689, 0.675527, 0.60392, 0.999713
2.06612, 1.4374, 0.640671, -0.193365, 0.678248, 0.605176, 0.999269
2.15896, 1.46934, 0.642847, -0.191892, 0.681201, 0.606653, 0.998774
2.25385, 1.50128, 0.645247, -0.190274, 0.684384, 0.608348, 0.998227
2.35078, 1.53323, 0.647869, -0.188513, 0.687796, 0.61026, 0.997624
2.44975, 1.56517, 0.650713, -0.18661, 0.691438, 0.612387, 0.996964
2.55076, 1.59711, 0.653779, -0.184569, 0.695309, 0.614729, 0.996242
2.65381, 1.62905, 0.657065, -0.182392, 0.699411, 0.617283, 0.995457
2.7589, 1.66099, 0.660573, -0.180079, 0.703744, 0.62005, 0.994605
2.86603, 1.69294, 0.664302, -0.177634, 0.70831, 0.623029, 0.993685
2.97521, 1.72488, 0.668254, -0.175058, 0.713109, 0.626221, 0.992693
3.08642, 1.75682, 0.67243, -0.172353, 0.718143, 0.629626, 0.991627
3.19967, 1.78876, 0.676831, -0.16952, 0.723416, 0.633245, 0.990483
3.31497, 1.82071, 0.681458, -0.166561, 0.728928, 0.637079, 0.989259
3.4323, 1.85265, 0.686314, -0.163477, 0.734683, 0.641128, 0.987953
3.55168, 1.88459, 0.6914, -0.160271, 0.740684, 0.645395, 0.986561
3.67309, 1.91653, 0.69672, -0.156942, 0.746934, 0.649882, 0.985081
3.79655, 1.94847, 0.702275, -0.153493, 0.753435, 0.654589, 0.98351
3.92205, 1.98042, 0.70807, -0.149924, 0.760193, 0.65952, 0.981845
4.04959, 2.01236, 0.714106, -0.146237, 0.76721, 0.664677, 0.980083
4.17917, 2.0443, 0.720388, -0.142433, 0.774492, 0.670063, 0.978221
4.31078, 2.07624, 0.726919, -0.138514, 0.782043, 0.675681, 0.976257
4.44444, 2.10819, 0.733704, -0.134479, 0.789867, 0.681535, 0.974188
4.58014, 2.14013, 0.740747, -0.13033, 0.79797, 0.687627, 0.972012
4.71789, 2.17207, 0.748051, -0.126069, 0.806358, 0.693961, 0.969724
4.85767, 2.20401, 0.755623, -0.121695, 0.815035, 0.700542, 0.967324
4.99949, 2.23595, 0.763467, -0.11721, 0.824008, 0.707374, 0.964808
5.14335, 2.2679, 0.771588, -0.112614, 0.833283, 0.714462, 0.962173
5.28926, 2.29984, 0.779993, -0.107909, 0.842867, 0.721809, 0.959418
5.4372, 2.33178, 0.788687, -0.103095, 0.852767, 0.729423, 0.956539
5.58718, 2.36372, 0.797676, -0.0981733, 0.862989, 0.737306, 0.953534
5.73921, 2.39566, 0.806968, -0.0931439, 0.873542, 0.745467, 0.950401
5.89328, 2.42761, 0.816568, -0.0880077, 0.884434, 0.753909, 0.947137
6.04938, 2.45955, 0.826484, -0.0827656, 0.895672, 0.762641, 0.94374
6.20753, 2.49149, 0.836724, -0.077418, 0.907265, 0.771667, 0.940208
6.36772, 2.52343, 0.847295, -0.0719656, 0.919222, 0.780995, 0.936539
6.52995, 2.55538, 0.858205, -0.0664089, 0.931553, 0.790632, 0.93273
6.69421, 2.58732, 0.869463, -0.0607487, 0.944267, 0.800586, 0.92878
6.86052, 2.61926, 0.881079, -0.0549852, 0.957374, 0.810864, 0.924687
7.02887, 2.6512, 0.89306, -0.0491192, 0.970885, 0.821474, 0.920449
7.19927, 2.68314, 0.905417, -0.0431511, 0.98481, 0.832425, 0.916064
7.3717, 2.71509, 0.91816, -0.0370814, 0.999162, 0.843726, 0.911531
7.54617, 2.74703, 0.9313, -0.0309106, 1.01395, 0.855385, 0.906849
7.72268, 2.77897, 0.944846, -0.0246391, 1.02919, 0.867413, 0.902015
7.90123, 2.81091, 0.95881, -0.0182673, 1.04489, 0.879819, 0.89703
8.08183, 2.84286, 0.973205, -0.0117958, 1.06107, 0.892613, 0.891891
8.26446, 2.8748, 0.988042, -0.00522478, 1.07774, 0.905807, 0.886597
8.44914, 2.90674, 1.00333, 0.00144521, 1.09492, 0.919412, 0.881149
8.63585, 2.93868, 1.01909, 0.00821382, 1.11261, 0.933438, 0.875545
8.82461, 2.97062, 1.03533, 0.0150807, 1.13083, 0.9479, 0.869784
9.01541, 3.00257, 1.05207, 0.0220455, 1.14961, 0.962808, 0.863867
9.20824, 3.03451, 1.06932, 0.0291078, 1.16896, 0.978176, 0.857793
9.40312, 3.06645, 1.08709, 0.0362673, 1.18889, 0.994018, 0.851562
9.60004, 3.09839, 1.10541, 0.0435238, 1.20942, 1.01035, 0.845174
9.799, 3.13034, 1.12429, 0.0508768, 1.23057, 1.02718, 0.83863
10, 3.16228, 1.14374, 0.0583261, 1.25237, 1.04453, 0.831929
1 Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
2 0, 0, 1, 0, 1, 1, 1
3 0.0010203, 0.0319422, 0.96461, -0.0156485, 0.964786, 0.964433, 1
4 0.00408122, 0.0638844, 0.932951, -0.0301413, 0.933588, 0.932314, 1
5 0.00918274, 0.0958266, 0.90451, -0.0435866, 0.90581, 0.903212, 1.00001
6 0.0163249, 0.127769, 0.878865, -0.056078, 0.880969, 0.876765, 1.00002
7 0.0255076, 0.159711, 0.855663, -0.0676974, 0.858671, 0.852665, 1.00004
8 0.0367309, 0.191653, 0.83461, -0.0785164, 0.838588, 0.830651, 1.00007
9 0.0499949, 0.223595, 0.815458, -0.0885983, 0.820448, 0.810499, 1.00011
10 0.0652995, 0.255538, 0.797997, -0.097999, 0.804022, 0.792016, 1.00015
11 0.0826446, 0.28748, 0.782046, -0.106768, 0.789119, 0.775035, 1.0002
12 0.10203, 0.319422, 0.767451, -0.114949, 0.775574, 0.759412, 1.00026
13 0.123457, 0.351364, 0.754079, -0.122583, 0.763248, 0.745021, 1.00033
14 0.146924, 0.383306, 0.741815, -0.129704, 0.752019, 0.73175, 1.00041
15 0.172431, 0.415249, 0.730559, -0.136345, 0.741784, 0.719503, 1.00049
16 0.19998, 0.447191, 0.720222, -0.142534, 0.732454, 0.708194, 1.00058
17 0.229568, 0.479133, 0.710728, -0.148297, 0.723949, 0.697747, 1.00067
18 0.261198, 0.511075, 0.702008, -0.153658, 0.716202, 0.688096, 1.00077
19 0.294868, 0.543017, 0.694003, -0.158638, 0.709151, 0.67918, 1.00087
20 0.330579, 0.57496, 0.686661, -0.163258, 0.702744, 0.670946, 1.00098
21 0.36833, 0.606902, 0.679933, -0.167534, 0.696934, 0.663346, 1.00109
22 0.408122, 0.638844, 0.673777, -0.171484, 0.69168, 0.656338, 1.00119
23 0.449954, 0.670786, 0.668157, -0.175121, 0.686945, 0.649883, 1.0013
24 0.493827, 0.702728, 0.663039, -0.178461, 0.682697, 0.643947, 1.0014
25 0.539741, 0.734671, 0.658392, -0.181516, 0.678905, 0.638499, 1.0015
26 0.587695, 0.766613, 0.654189, -0.184296, 0.675544, 0.63351, 1.0016
27 0.63769, 0.798555, 0.650407, -0.186815, 0.672591, 0.628955, 1.00169
28 0.689726, 0.830497, 0.647023, -0.18908, 0.670024, 0.624812, 1.00177
29 0.743802, 0.862439, 0.644018, -0.191102, 0.667825, 0.621059, 1.00184
30 0.799918, 0.894382, 0.641374, -0.192889, 0.665978, 0.617678, 1.0019
31 0.858076, 0.926324, 0.639074, -0.194449, 0.664467, 0.614651, 1.00195
32 0.918274, 0.958266, 0.637104, -0.19579, 0.663278, 0.611963, 1.00198
33 0.980512, 0.990208, 0.635451, -0.196918, 0.662399, 0.6096, 1.00199
34 1.04479, 1.02215, 0.634103, -0.19784, 0.66182, 0.607548, 1.00199
35 1.11111, 1.05409, 0.63305, -0.198562, 0.66153, 0.605797, 1.00196
36 1.17947, 1.08603, 0.632282, -0.199089, 0.661521, 0.604335, 1.00192
37 1.24987, 1.11798, 0.631789, -0.199428, 0.661785, 0.603153, 1.00184
38 1.32231, 1.14992, 0.631565, -0.199582, 0.662315, 0.602242, 1.00174
39 1.3968, 1.18186, 0.631602, -0.199557, 0.663105, 0.601595, 1.00162
40 1.47332, 1.2138, 0.631893, -0.199356, 0.664149, 0.601203, 1.00146
41 1.55188, 1.24575, 0.632434, -0.198985, 0.665443, 0.601062, 1.00126
42 1.63249, 1.27769, 0.633219, -0.198446, 0.666982, 0.601165, 1.00103
43 1.71513, 1.30963, 0.634244, -0.197744, 0.668763, 0.601506, 1.00077
44 1.79982, 1.34157, 0.635504, -0.196881, 0.670782, 0.602082, 1.00046
45 1.88654, 1.37351, 0.636998, -0.195862, 0.673038, 0.602888, 1.00011
46 1.97531, 1.40546, 0.638721, -0.194689, 0.675527, 0.60392, 0.999713
47 2.06612, 1.4374, 0.640671, -0.193365, 0.678248, 0.605176, 0.999269
48 2.15896, 1.46934, 0.642847, -0.191892, 0.681201, 0.606653, 0.998774
49 2.25385, 1.50128, 0.645247, -0.190274, 0.684384, 0.608348, 0.998227
50 2.35078, 1.53323, 0.647869, -0.188513, 0.687796, 0.61026, 0.997624
51 2.44975, 1.56517, 0.650713, -0.18661, 0.691438, 0.612387, 0.996964
52 2.55076, 1.59711, 0.653779, -0.184569, 0.695309, 0.614729, 0.996242
53 2.65381, 1.62905, 0.657065, -0.182392, 0.699411, 0.617283, 0.995457
54 2.7589, 1.66099, 0.660573, -0.180079, 0.703744, 0.62005, 0.994605
55 2.86603, 1.69294, 0.664302, -0.177634, 0.70831, 0.623029, 0.993685
56 2.97521, 1.72488, 0.668254, -0.175058, 0.713109, 0.626221, 0.992693
57 3.08642, 1.75682, 0.67243, -0.172353, 0.718143, 0.629626, 0.991627
58 3.19967, 1.78876, 0.676831, -0.16952, 0.723416, 0.633245, 0.990483
59 3.31497, 1.82071, 0.681458, -0.166561, 0.728928, 0.637079, 0.989259
60 3.4323, 1.85265, 0.686314, -0.163477, 0.734683, 0.641128, 0.987953
61 3.55168, 1.88459, 0.6914, -0.160271, 0.740684, 0.645395, 0.986561
62 3.67309, 1.91653, 0.69672, -0.156942, 0.746934, 0.649882, 0.985081
63 3.79655, 1.94847, 0.702275, -0.153493, 0.753435, 0.654589, 0.98351
64 3.92205, 1.98042, 0.70807, -0.149924, 0.760193, 0.65952, 0.981845
65 4.04959, 2.01236, 0.714106, -0.146237, 0.76721, 0.664677, 0.980083
66 4.17917, 2.0443, 0.720388, -0.142433, 0.774492, 0.670063, 0.978221
67 4.31078, 2.07624, 0.726919, -0.138514, 0.782043, 0.675681, 0.976257
68 4.44444, 2.10819, 0.733704, -0.134479, 0.789867, 0.681535, 0.974188
69 4.58014, 2.14013, 0.740747, -0.13033, 0.79797, 0.687627, 0.972012
70 4.71789, 2.17207, 0.748051, -0.126069, 0.806358, 0.693961, 0.969724
71 4.85767, 2.20401, 0.755623, -0.121695, 0.815035, 0.700542, 0.967324
72 4.99949, 2.23595, 0.763467, -0.11721, 0.824008, 0.707374, 0.964808
73 5.14335, 2.2679, 0.771588, -0.112614, 0.833283, 0.714462, 0.962173
74 5.28926, 2.29984, 0.779993, -0.107909, 0.842867, 0.721809, 0.959418
75 5.4372, 2.33178, 0.788687, -0.103095, 0.852767, 0.729423, 0.956539
76 5.58718, 2.36372, 0.797676, -0.0981733, 0.862989, 0.737306, 0.953534
77 5.73921, 2.39566, 0.806968, -0.0931439, 0.873542, 0.745467, 0.950401
78 5.89328, 2.42761, 0.816568, -0.0880077, 0.884434, 0.753909, 0.947137
79 6.04938, 2.45955, 0.826484, -0.0827656, 0.895672, 0.762641, 0.94374
80 6.20753, 2.49149, 0.836724, -0.077418, 0.907265, 0.771667, 0.940208
81 6.36772, 2.52343, 0.847295, -0.0719656, 0.919222, 0.780995, 0.936539
82 6.52995, 2.55538, 0.858205, -0.0664089, 0.931553, 0.790632, 0.93273
83 6.69421, 2.58732, 0.869463, -0.0607487, 0.944267, 0.800586, 0.92878
84 6.86052, 2.61926, 0.881079, -0.0549852, 0.957374, 0.810864, 0.924687
85 7.02887, 2.6512, 0.89306, -0.0491192, 0.970885, 0.821474, 0.920449
86 7.19927, 2.68314, 0.905417, -0.0431511, 0.98481, 0.832425, 0.916064
87 7.3717, 2.71509, 0.91816, -0.0370814, 0.999162, 0.843726, 0.911531
88 7.54617, 2.74703, 0.9313, -0.0309106, 1.01395, 0.855385, 0.906849
89 7.72268, 2.77897, 0.944846, -0.0246391, 1.02919, 0.867413, 0.902015
90 7.90123, 2.81091, 0.95881, -0.0182673, 1.04489, 0.879819, 0.89703
91 8.08183, 2.84286, 0.973205, -0.0117958, 1.06107, 0.892613, 0.891891
92 8.26446, 2.8748, 0.988042, -0.00522478, 1.07774, 0.905807, 0.886597
93 8.44914, 2.90674, 1.00333, 0.00144521, 1.09492, 0.919412, 0.881149
94 8.63585, 2.93868, 1.01909, 0.00821382, 1.11261, 0.933438, 0.875545
95 8.82461, 2.97062, 1.03533, 0.0150807, 1.13083, 0.9479, 0.869784
96 9.01541, 3.00257, 1.05207, 0.0220455, 1.14961, 0.962808, 0.863867
97 9.20824, 3.03451, 1.06932, 0.0291078, 1.16896, 0.978176, 0.857793
98 9.40312, 3.06645, 1.08709, 0.0362673, 1.18889, 0.994018, 0.851562
99 9.60004, 3.09839, 1.10541, 0.0435238, 1.20942, 1.01035, 0.845174
100 9.799, 3.13034, 1.12429, 0.0508768, 1.23057, 1.02718, 0.83863
101 10, 3.16228, 1.14374, 0.0583261, 1.25237, 1.04453, 0.831929

101
test_problems/cathermo/DH_graph_1/DH_NaCl_blessed.csv Normal file
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@@ -0,0 +1,101 @@
Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
0, 0, 1, 0, 1, 1, 1
0.0010203, 0.0319422, 0.96461, -0.0156485, 0.964786, 0.964433, 1
0.00408122, 0.0638844, 0.932951, -0.0301413, 0.933588, 0.932314, 1
0.00918274, 0.0958266, 0.90451, -0.0435866, 0.90581, 0.903212, 1.00001
0.0163249, 0.127769, 0.878865, -0.056078, 0.880969, 0.876765, 1.00002
0.0255076, 0.159711, 0.855663, -0.0676974, 0.858671, 0.852665, 1.00004
0.0367309, 0.191653, 0.83461, -0.0785164, 0.838588, 0.830651, 1.00007
0.0499949, 0.223595, 0.815458, -0.0885983, 0.820448, 0.810499, 1.0001
0.0652995, 0.255538, 0.797997, -0.097999, 0.804022, 0.792016, 1.00014
0.0826446, 0.28748, 0.782046, -0.106768, 0.789119, 0.775035, 1.00019
0.10203, 0.319422, 0.767451, -0.114949, 0.775574, 0.759412, 1.00024
0.123457, 0.351364, 0.754079, -0.122583, 0.763248, 0.745021, 1.00031
0.146924, 0.383306, 0.741815, -0.129704, 0.752019, 0.73175, 1.00038
0.172431, 0.415249, 0.730559, -0.136345, 0.741784, 0.719503, 1.00046
0.19998, 0.447191, 0.720222, -0.142534, 0.732454, 0.708194, 1.00054
0.229568, 0.479133, 0.710728, -0.148297, 0.723949, 0.697747, 1.00063
0.261198, 0.511075, 0.702008, -0.153658, 0.716202, 0.688096, 1.00072
0.294868, 0.543017, 0.694003, -0.158638, 0.709151, 0.67918, 1.00082
0.330579, 0.57496, 0.686661, -0.163258, 0.702744, 0.670946, 1.00092
0.36833, 0.606902, 0.679933, -0.167534, 0.696934, 0.663346, 1.00103
0.408122, 0.638844, 0.673777, -0.171484, 0.69168, 0.656338, 1.00114
0.449954, 0.670786, 0.668157, -0.175121, 0.686945, 0.649883, 1.00125
0.493827, 0.702728, 0.663039, -0.178461, 0.682697, 0.643947, 1.00136
0.539741, 0.734671, 0.658392, -0.181516, 0.678905, 0.638499, 1.00147
0.587695, 0.766613, 0.654189, -0.184296, 0.675544, 0.63351, 1.00157
0.63769, 0.798555, 0.650407, -0.186815, 0.672591, 0.628955, 1.00168
0.689726, 0.830497, 0.647023, -0.18908, 0.670024, 0.624812, 1.00178
0.743802, 0.862439, 0.644018, -0.191102, 0.667825, 0.621059, 1.00188
0.799918, 0.894382, 0.641374, -0.192889, 0.665978, 0.617678, 1.00197
0.858076, 0.926324, 0.639074, -0.194449, 0.664467, 0.614651, 1.00205
0.918274, 0.958266, 0.637104, -0.19579, 0.663278, 0.611963, 1.00212
0.980512, 0.990208, 0.635451, -0.196918, 0.662399, 0.6096, 1.00219
1.04479, 1.02215, 0.634103, -0.19784, 0.66182, 0.607548, 1.00224
1.11111, 1.05409, 0.63305, -0.198562, 0.66153, 0.605797, 1.00227
1.17947, 1.08603, 0.632282, -0.199089, 0.661521, 0.604335, 1.0023
1.24987, 1.11798, 0.631789, -0.199428, 0.661785, 0.603153, 1.0023
1.32231, 1.14992, 0.631565, -0.199582, 0.662315, 0.602242, 1.00228
1.3968, 1.18186, 0.631602, -0.199557, 0.663105, 0.601595, 1.00225
1.47332, 1.2138, 0.631893, -0.199356, 0.664149, 0.601203, 1.00219
1.55188, 1.24575, 0.632434, -0.198985, 0.665443, 0.601062, 1.0021
1.63249, 1.27769, 0.633219, -0.198446, 0.666982, 0.601165, 1.00199
1.71513, 1.30963, 0.634244, -0.197744, 0.668763, 0.601506, 1.00185
1.79982, 1.34157, 0.635504, -0.196881, 0.670782, 0.602082, 1.00167
1.88654, 1.37351, 0.636998, -0.195862, 0.673038, 0.602888, 1.00146
1.97531, 1.40546, 0.638721, -0.194689, 0.675527, 0.60392, 1.00122
2.06612, 1.4374, 0.640671, -0.193365, 0.678248, 0.605176, 1.00093
2.15896, 1.46934, 0.642847, -0.191892, 0.681201, 0.606653, 1.0006
2.25385, 1.50128, 0.645247, -0.190274, 0.684384, 0.608348, 1.00022
2.35078, 1.53323, 0.647869, -0.188513, 0.687796, 0.61026, 0.9998
2.44975, 1.56517, 0.650713, -0.18661, 0.691438, 0.612387, 0.999326
2.55076, 1.59711, 0.653779, -0.184569, 0.695309, 0.614729, 0.998798
2.65381, 1.62905, 0.657065, -0.182392, 0.699411, 0.617283, 0.998212
2.7589, 1.66099, 0.660573, -0.180079, 0.703744, 0.62005, 0.997567
2.86603, 1.69294, 0.664302, -0.177634, 0.70831, 0.623029, 0.996858
2.97521, 1.72488, 0.668254, -0.175058, 0.713109, 0.626221, 0.996083
3.08642, 1.75682, 0.669172, -0.174462, 0.714219, 0.626967, 0.998696
3.19967, 1.78876, 0.669172, -0.174462, 0.714219, 0.626967, 1.00236
3.31497, 1.82071, 0.669172, -0.174462, 0.714219, 0.626967, 1.00609
3.4323, 1.85265, 0.669172, -0.174462, 0.714219, 0.626967, 1.00989
3.55168, 1.88459, 0.669172, -0.174462, 0.714219, 0.626967, 1.01375
3.67309, 1.91653, 0.669172, -0.174462, 0.714219, 0.626967, 1.01768
3.79655, 1.94847, 0.669172, -0.174462, 0.714219, 0.626967, 1.02167
3.92205, 1.98042, 0.669172, -0.174462, 0.714219, 0.626967, 1.02573
4.04959, 2.01236, 0.669172, -0.174462, 0.714219, 0.626967, 1.02986
4.17917, 2.0443, 0.669172, -0.174462, 0.714219, 0.626967, 1.03405
4.31078, 2.07624, 0.669172, -0.174462, 0.714219, 0.626967, 1.03831
4.44444, 2.10819, 0.669172, -0.174462, 0.714219, 0.626967, 1.04264
4.58014, 2.14013, 0.669172, -0.174462, 0.714219, 0.626967, 1.04703
4.71789, 2.17207, 0.669172, -0.174462, 0.714219, 0.626967, 1.05149
4.85767, 2.20401, 0.669172, -0.174462, 0.714219, 0.626967, 1.05601
4.99949, 2.23595, 0.669172, -0.174462, 0.714219, 0.626967, 1.0606
5.14335, 2.2679, 0.669172, -0.174462, 0.714219, 0.626967, 1.06525
5.28926, 2.29984, 0.669172, -0.174462, 0.714219, 0.626967, 1.06997
5.4372, 2.33178, 0.669172, -0.174462, 0.714219, 0.626967, 1.07476
5.58718, 2.36372, 0.669172, -0.174462, 0.714219, 0.626967, 1.07961
5.73921, 2.39566, 0.669172, -0.174462, 0.714219, 0.626967, 1.08453
5.89328, 2.42761, 0.669172, -0.174462, 0.714219, 0.626967, 1.08952
6.04938, 2.45955, 0.669172, -0.174462, 0.714219, 0.626967, 1.09457
6.20753, 2.49149, 0.669172, -0.174462, 0.714219, 0.626967, 1.09969
6.36772, 2.52343, 0.669172, -0.174462, 0.714219, 0.626967, 1.10487
6.52995, 2.55538, 0.669172, -0.174462, 0.714219, 0.626967, 1.11012
6.69421, 2.58732, 0.669172, -0.174462, 0.714219, 0.626967, 1.11544
6.86052, 2.61926, 0.669172, -0.174462, 0.714219, 0.626967, 1.12082
7.02887, 2.6512, 0.669172, -0.174462, 0.714219, 0.626967, 1.12626
7.19927, 2.68314, 0.669172, -0.174462, 0.714219, 0.626967, 1.13178
7.3717, 2.71509, 0.669172, -0.174462, 0.714219, 0.626967, 1.13736
7.54617, 2.74703, 0.669172, -0.174462, 0.714219, 0.626967, 1.143
7.72268, 2.77897, 0.669172, -0.174462, 0.714219, 0.626967, 1.14871
7.90123, 2.81091, 0.669172, -0.174462, 0.714219, 0.626967, 1.15449
8.08183, 2.84286, 0.669172, -0.174462, 0.714219, 0.626967, 1.16034
8.26446, 2.8748, 0.669172, -0.174462, 0.714219, 0.626967, 1.16625
8.44914, 2.90674, 0.669172, -0.174462, 0.714219, 0.626967, 1.17222
8.63585, 2.93868, 0.669172, -0.174462, 0.714219, 0.626967, 1.17826
8.82461, 2.97062, 0.669172, -0.174462, 0.714219, 0.626967, 1.18437
9.01541, 3.00257, 0.669172, -0.174462, 0.714219, 0.626967, 1.19054
9.20824, 3.03451, 0.669172, -0.174462, 0.714219, 0.626967, 1.19678
9.40312, 3.06645, 0.669172, -0.174462, 0.714219, 0.626967, 1.20309
9.60004, 3.09839, 0.669172, -0.174462, 0.714219, 0.626967, 1.20946
9.799, 3.13034, 0.669172, -0.174462, 0.714219, 0.626967, 1.2159
10, 3.16228, 0.669172, -0.174462, 0.714219, 0.626967, 1.2224
1 Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
2 0, 0, 1, 0, 1, 1, 1
3 0.0010203, 0.0319422, 0.96461, -0.0156485, 0.964786, 0.964433, 1
4 0.00408122, 0.0638844, 0.932951, -0.0301413, 0.933588, 0.932314, 1
5 0.00918274, 0.0958266, 0.90451, -0.0435866, 0.90581, 0.903212, 1.00001
6 0.0163249, 0.127769, 0.878865, -0.056078, 0.880969, 0.876765, 1.00002
7 0.0255076, 0.159711, 0.855663, -0.0676974, 0.858671, 0.852665, 1.00004
8 0.0367309, 0.191653, 0.83461, -0.0785164, 0.838588, 0.830651, 1.00007
9 0.0499949, 0.223595, 0.815458, -0.0885983, 0.820448, 0.810499, 1.0001
10 0.0652995, 0.255538, 0.797997, -0.097999, 0.804022, 0.792016, 1.00014
11 0.0826446, 0.28748, 0.782046, -0.106768, 0.789119, 0.775035, 1.00019
12 0.10203, 0.319422, 0.767451, -0.114949, 0.775574, 0.759412, 1.00024
13 0.123457, 0.351364, 0.754079, -0.122583, 0.763248, 0.745021, 1.00031
14 0.146924, 0.383306, 0.741815, -0.129704, 0.752019, 0.73175, 1.00038
15 0.172431, 0.415249, 0.730559, -0.136345, 0.741784, 0.719503, 1.00046
16 0.19998, 0.447191, 0.720222, -0.142534, 0.732454, 0.708194, 1.00054
17 0.229568, 0.479133, 0.710728, -0.148297, 0.723949, 0.697747, 1.00063
18 0.261198, 0.511075, 0.702008, -0.153658, 0.716202, 0.688096, 1.00072
19 0.294868, 0.543017, 0.694003, -0.158638, 0.709151, 0.67918, 1.00082
20 0.330579, 0.57496, 0.686661, -0.163258, 0.702744, 0.670946, 1.00092
21 0.36833, 0.606902, 0.679933, -0.167534, 0.696934, 0.663346, 1.00103
22 0.408122, 0.638844, 0.673777, -0.171484, 0.69168, 0.656338, 1.00114
23 0.449954, 0.670786, 0.668157, -0.175121, 0.686945, 0.649883, 1.00125
24 0.493827, 0.702728, 0.663039, -0.178461, 0.682697, 0.643947, 1.00136
25 0.539741, 0.734671, 0.658392, -0.181516, 0.678905, 0.638499, 1.00147
26 0.587695, 0.766613, 0.654189, -0.184296, 0.675544, 0.63351, 1.00157
27 0.63769, 0.798555, 0.650407, -0.186815, 0.672591, 0.628955, 1.00168
28 0.689726, 0.830497, 0.647023, -0.18908, 0.670024, 0.624812, 1.00178
29 0.743802, 0.862439, 0.644018, -0.191102, 0.667825, 0.621059, 1.00188
30 0.799918, 0.894382, 0.641374, -0.192889, 0.665978, 0.617678, 1.00197
31 0.858076, 0.926324, 0.639074, -0.194449, 0.664467, 0.614651, 1.00205
32 0.918274, 0.958266, 0.637104, -0.19579, 0.663278, 0.611963, 1.00212
33 0.980512, 0.990208, 0.635451, -0.196918, 0.662399, 0.6096, 1.00219
34 1.04479, 1.02215, 0.634103, -0.19784, 0.66182, 0.607548, 1.00224
35 1.11111, 1.05409, 0.63305, -0.198562, 0.66153, 0.605797, 1.00227
36 1.17947, 1.08603, 0.632282, -0.199089, 0.661521, 0.604335, 1.0023
37 1.24987, 1.11798, 0.631789, -0.199428, 0.661785, 0.603153, 1.0023
38 1.32231, 1.14992, 0.631565, -0.199582, 0.662315, 0.602242, 1.00228
39 1.3968, 1.18186, 0.631602, -0.199557, 0.663105, 0.601595, 1.00225
40 1.47332, 1.2138, 0.631893, -0.199356, 0.664149, 0.601203, 1.00219
41 1.55188, 1.24575, 0.632434, -0.198985, 0.665443, 0.601062, 1.0021
42 1.63249, 1.27769, 0.633219, -0.198446, 0.666982, 0.601165, 1.00199
43 1.71513, 1.30963, 0.634244, -0.197744, 0.668763, 0.601506, 1.00185
44 1.79982, 1.34157, 0.635504, -0.196881, 0.670782, 0.602082, 1.00167
45 1.88654, 1.37351, 0.636998, -0.195862, 0.673038, 0.602888, 1.00146
46 1.97531, 1.40546, 0.638721, -0.194689, 0.675527, 0.60392, 1.00122
47 2.06612, 1.4374, 0.640671, -0.193365, 0.678248, 0.605176, 1.00093
48 2.15896, 1.46934, 0.642847, -0.191892, 0.681201, 0.606653, 1.0006
49 2.25385, 1.50128, 0.645247, -0.190274, 0.684384, 0.608348, 1.00022
50 2.35078, 1.53323, 0.647869, -0.188513, 0.687796, 0.61026, 0.9998
51 2.44975, 1.56517, 0.650713, -0.18661, 0.691438, 0.612387, 0.999326
52 2.55076, 1.59711, 0.653779, -0.184569, 0.695309, 0.614729, 0.998798
53 2.65381, 1.62905, 0.657065, -0.182392, 0.699411, 0.617283, 0.998212
54 2.7589, 1.66099, 0.660573, -0.180079, 0.703744, 0.62005, 0.997567
55 2.86603, 1.69294, 0.664302, -0.177634, 0.70831, 0.623029, 0.996858
56 2.97521, 1.72488, 0.668254, -0.175058, 0.713109, 0.626221, 0.996083
57 3.08642, 1.75682, 0.669172, -0.174462, 0.714219, 0.626967, 0.998696
58 3.19967, 1.78876, 0.669172, -0.174462, 0.714219, 0.626967, 1.00236
59 3.31497, 1.82071, 0.669172, -0.174462, 0.714219, 0.626967, 1.00609
60 3.4323, 1.85265, 0.669172, -0.174462, 0.714219, 0.626967, 1.00989
61 3.55168, 1.88459, 0.669172, -0.174462, 0.714219, 0.626967, 1.01375
62 3.67309, 1.91653, 0.669172, -0.174462, 0.714219, 0.626967, 1.01768
63 3.79655, 1.94847, 0.669172, -0.174462, 0.714219, 0.626967, 1.02167
64 3.92205, 1.98042, 0.669172, -0.174462, 0.714219, 0.626967, 1.02573
65 4.04959, 2.01236, 0.669172, -0.174462, 0.714219, 0.626967, 1.02986
66 4.17917, 2.0443, 0.669172, -0.174462, 0.714219, 0.626967, 1.03405
67 4.31078, 2.07624, 0.669172, -0.174462, 0.714219, 0.626967, 1.03831
68 4.44444, 2.10819, 0.669172, -0.174462, 0.714219, 0.626967, 1.04264
69 4.58014, 2.14013, 0.669172, -0.174462, 0.714219, 0.626967, 1.04703
70 4.71789, 2.17207, 0.669172, -0.174462, 0.714219, 0.626967, 1.05149
71 4.85767, 2.20401, 0.669172, -0.174462, 0.714219, 0.626967, 1.05601
72 4.99949, 2.23595, 0.669172, -0.174462, 0.714219, 0.626967, 1.0606
73 5.14335, 2.2679, 0.669172, -0.174462, 0.714219, 0.626967, 1.06525
74 5.28926, 2.29984, 0.669172, -0.174462, 0.714219, 0.626967, 1.06997
75 5.4372, 2.33178, 0.669172, -0.174462, 0.714219, 0.626967, 1.07476
76 5.58718, 2.36372, 0.669172, -0.174462, 0.714219, 0.626967, 1.07961
77 5.73921, 2.39566, 0.669172, -0.174462, 0.714219, 0.626967, 1.08453
78 5.89328, 2.42761, 0.669172, -0.174462, 0.714219, 0.626967, 1.08952
79 6.04938, 2.45955, 0.669172, -0.174462, 0.714219, 0.626967, 1.09457
80 6.20753, 2.49149, 0.669172, -0.174462, 0.714219, 0.626967, 1.09969
81 6.36772, 2.52343, 0.669172, -0.174462, 0.714219, 0.626967, 1.10487
82 6.52995, 2.55538, 0.669172, -0.174462, 0.714219, 0.626967, 1.11012
83 6.69421, 2.58732, 0.669172, -0.174462, 0.714219, 0.626967, 1.11544
84 6.86052, 2.61926, 0.669172, -0.174462, 0.714219, 0.626967, 1.12082
85 7.02887, 2.6512, 0.669172, -0.174462, 0.714219, 0.626967, 1.12626
86 7.19927, 2.68314, 0.669172, -0.174462, 0.714219, 0.626967, 1.13178
87 7.3717, 2.71509, 0.669172, -0.174462, 0.714219, 0.626967, 1.13736
88 7.54617, 2.74703, 0.669172, -0.174462, 0.714219, 0.626967, 1.143
89 7.72268, 2.77897, 0.669172, -0.174462, 0.714219, 0.626967, 1.14871
90 7.90123, 2.81091, 0.669172, -0.174462, 0.714219, 0.626967, 1.15449
91 8.08183, 2.84286, 0.669172, -0.174462, 0.714219, 0.626967, 1.16034
92 8.26446, 2.8748, 0.669172, -0.174462, 0.714219, 0.626967, 1.16625
93 8.44914, 2.90674, 0.669172, -0.174462, 0.714219, 0.626967, 1.17222
94 8.63585, 2.93868, 0.669172, -0.174462, 0.714219, 0.626967, 1.17826
95 8.82461, 2.97062, 0.669172, -0.174462, 0.714219, 0.626967, 1.18437
96 9.01541, 3.00257, 0.669172, -0.174462, 0.714219, 0.626967, 1.19054
97 9.20824, 3.03451, 0.669172, -0.174462, 0.714219, 0.626967, 1.19678
98 9.40312, 3.06645, 0.669172, -0.174462, 0.714219, 0.626967, 1.20309
99 9.60004, 3.09839, 0.669172, -0.174462, 0.714219, 0.626967, 1.20946
100 9.799, 3.13034, 0.669172, -0.174462, 0.714219, 0.626967, 1.2159
101 10, 3.16228, 0.669172, -0.174462, 0.714219, 0.626967, 1.2224

262
test_problems/cathermo/DH_graph_1/DH_NaCl_dilute.xml Normal file
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<?xml version="1.0"?>
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<state>
<temperature units="K"> 300 </temperature>
<pressure units="Pa">101325.0</pressure>
<soluteMolalities>
Na+:9.3549
Cl-:9.3549
H+:1.0499E-8
OH-:1.3765E-6
NaCl(aq):0.98492
NaOH(aq):3.8836E-6
NaH3SiO4(aq):6.8798E-5
SiO2(aq):3.0179E-5
H3SiO4-:1.0231E-6
</soluteMolalities>
</state>
<!-- thermo model identifies the inherited class
from ThermoPhase that will handle the thermodynamics.
-->
<thermo model="DebyeHuckel">
<standardConc model="solvent_volume" />
<activityCoefficients model="Dilute_limit">
<!-- A_Debye units = sqrt(kg/gmol)
-->
<A_Debye> 1.172576 </A_Debye>
<!-- B_Debye units = sqrt(kg/gmol)/m
-->
<B_Debye> 3.28640E9 </B_Debye>
<maxIonicStrength> 3.0 </maxIonicStrength>
<UseHelgesonFixedForm />
<ionicRadius default="3.5" units="Angstroms">
Na+:4.0
Cl-:3.0
H+:9.0
OH-:3.5
</ionicRadius>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq)
NaH3SiO4(aq) H3SiO4-
</speciesArray>
<kinetics model="none" />
</phase>
<speciesData id="species_waterSolution">
<!-- species H2O(L) -->
<species name="H2O(L)">
<atomArray>H:2 O:1 </atomArray>
<thermo>
<NASA Tmax="600.0" Tmin="273.14999999999998" P0="101325.0">
<floatArray name="coeffs" size="7">
7.255750050E+01, -6.624454020E-01,
2.561987460E-03, -4.365919230E-06,
2.781789810E-09, -4.188671E+04, -2.8827879E+02
</floatArray>
</NASA>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 0.05555555 </molarVolume>
</standardState>
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
<H298 units="kJ/mol"> -240.34 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-103.98186, -103.98186
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -167.08 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-74.20664, -74.20664
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
0.0, 0.0
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -230.015 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-91.50963 , -85.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaCl(aq)">
<atomArray> Na:1 Cl:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> -96.03E3 </H298>
<numPoints> 2 </numPoints>
<!-- -176.188, -176.188 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-174.5057463, -174.5057463
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaOH(aq)">
<atomArray> Na:1 O:1 H:1 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -472.4865 </H298>
<numPoints> 2 </numPoints>
<!-- -193.6185, -193.9308 -->
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-195.02569, -195.02569
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="SiO2(aq)">
<atomArray> Si:1 O:2 </atomArray>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<stoichIsMods> 0.0 </stoichIsMods>
<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-363.2104, -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="NaH3SiO4(aq)">
<atomArray> Na:1 H:3 Si:1 O:4 </atomArray>
<charge> 0 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="kJ/mol"> -890. </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-694.683918 , -300.
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 323.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 2 </numPoints>
<floatArray size="2" title="Mu0Values" units="Dimensionless">
-588.0556 , -450
</floatArray>
<floatArray size="2" title="Mu0Temperatures">
298.15, 333.15
</floatArray>
</Mu0>
</thermo>
</species>
</speciesData>
</ctml>

101
test_problems/cathermo/DH_graph_1/DH_NaCl_dilute_blessed.csv Normal file
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@@ -0,0 +1,101 @@
Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
0, 0, 1, 0, 1, 1, 1
0.0010203, 0.0319422, 0.963238, -0.0162664, 0.963238, 0.963238, 1
0.00408122, 0.0638844, 0.927828, -0.0325327, 0.927828, 0.927828, 1
0.00918274, 0.0958266, 0.893719, -0.0487991, 0.893719, 0.893719, 1.00001
0.0163249, 0.127769, 0.860864, -0.0650654, 0.860864, 0.860864, 1.00003
0.0255076, 0.159711, 0.829217, -0.0813318, 0.829217, 0.829217, 1.00006
0.0367309, 0.191653, 0.798733, -0.0975981, 0.798733, 0.798733, 1.0001
0.0499949, 0.223595, 0.769371, -0.113864, 0.769371, 0.769371, 1.00016
0.0652995, 0.255538, 0.741087, -0.130131, 0.741087, 0.741087, 1.00023
0.0826446, 0.28748, 0.713843, -0.146397, 0.713843, 0.713843, 1.00033
0.10203, 0.319422, 0.687601, -0.162664, 0.687601, 0.687601, 1.00045
0.123457, 0.351364, 0.662323, -0.17893, 0.662323, 0.662323, 1.0006
0.146924, 0.383306, 0.637975, -0.195196, 0.637975, 0.637975, 1.00078
0.172431, 0.415249, 0.614522, -0.211463, 0.614522, 0.614522, 1.00099
0.19998, 0.447191, 0.591931, -0.227729, 0.591931, 0.591931, 1.00123
0.229568, 0.479133, 0.570171, -0.243995, 0.570171, 0.570171, 1.00152
0.261198, 0.511075, 0.54921, -0.260262, 0.54921, 0.54921, 1.00184
0.294868, 0.543017, 0.52902, -0.276528, 0.52902, 0.52902, 1.0022
0.330579, 0.57496, 0.509572, -0.292794, 0.509572, 0.509572, 1.00261
0.36833, 0.606902, 0.490839, -0.309061, 0.490839, 0.490839, 1.00307
0.408122, 0.638844, 0.472795, -0.325327, 0.472795, 0.472795, 1.00357
0.449954, 0.670786, 0.455414, -0.341593, 0.455414, 0.455414, 1.00413
0.493827, 0.702728, 0.438672, -0.35786, 0.438672, 0.438672, 1.00474
0.539741, 0.734671, 0.422546, -0.374126, 0.422546, 0.422546, 1.00541
0.587695, 0.766613, 0.407012, -0.390392, 0.407012, 0.407012, 1.00614
0.63769, 0.798555, 0.39205, -0.406659, 0.39205, 0.39205, 1.00694
0.689726, 0.830497, 0.377637, -0.422925, 0.377637, 0.377637, 1.00779
0.743802, 0.862439, 0.363755, -0.439191, 0.363755, 0.363755, 1.00872
0.799918, 0.894382, 0.350382, -0.455458, 0.350382, 0.350382, 1.00971
0.858076, 0.926324, 0.337502, -0.471724, 0.337502, 0.337502, 1.01078
0.918274, 0.958266, 0.325094, -0.487991, 0.325094, 0.325094, 1.01193
0.980512, 0.990208, 0.313143, -0.504257, 0.313143, 0.313143, 1.01315
1.04479, 1.02215, 0.301632, -0.520523, 0.301632, 0.301632, 1.01445
1.11111, 1.05409, 0.290543, -0.53679, 0.290543, 0.290543, 1.01584
1.17947, 1.08603, 0.279862, -0.553056, 0.279862, 0.279862, 1.01731
1.24987, 1.11798, 0.269574, -0.569322, 0.269574, 0.269574, 1.01887
1.32231, 1.14992, 0.259664, -0.585589, 0.259664, 0.259664, 1.02052
1.3968, 1.18186, 0.250118, -0.601855, 0.250118, 0.250118, 1.02227
1.47332, 1.2138, 0.240923, -0.618121, 0.240923, 0.240923, 1.02411
1.55188, 1.24575, 0.232066, -0.634388, 0.232066, 0.232066, 1.02605
1.63249, 1.27769, 0.223535, -0.650654, 0.223535, 0.223535, 1.0281
1.71513, 1.30963, 0.215318, -0.66692, 0.215318, 0.215318, 1.03025
1.79982, 1.34157, 0.207402, -0.683187, 0.207402, 0.207402, 1.03251
1.88654, 1.37351, 0.199778, -0.699453, 0.199778, 0.199778, 1.03488
1.97531, 1.40546, 0.192433, -0.715719, 0.192433, 0.192433, 1.03736
2.06612, 1.4374, 0.185359, -0.731986, 0.185359, 0.185359, 1.03996
2.15896, 1.46934, 0.178545, -0.748252, 0.178545, 0.178545, 1.04268
2.25385, 1.50128, 0.171981, -0.764518, 0.171981, 0.171981, 1.04553
2.35078, 1.53323, 0.165659, -0.780785, 0.165659, 0.165659, 1.0485
2.44975, 1.56517, 0.159569, -0.797051, 0.159569, 0.159569, 1.0516
2.55076, 1.59711, 0.153703, -0.813318, 0.153703, 0.153703, 1.05484
2.65381, 1.62905, 0.148053, -0.829584, 0.148053, 0.148053, 1.05821
2.7589, 1.66099, 0.14261, -0.84585, 0.14261, 0.14261, 1.06173
2.86603, 1.69294, 0.137367, -0.862117, 0.137367, 0.137367, 1.06539
2.97521, 1.72488, 0.132317, -0.878383, 0.132317, 0.132317, 1.06919
3.08642, 1.75682, 0.131209, -0.882035, 0.131209, 0.131209, 1.06974
3.19967, 1.78876, 0.131209, -0.882035, 0.131209, 0.131209, 1.0693
3.31497, 1.82071, 0.131209, -0.882035, 0.131209, 0.131209, 1.06883
3.4323, 1.85265, 0.131209, -0.882035, 0.131209, 0.131209, 1.06834
3.55168, 1.88459, 0.131209, -0.882035, 0.131209, 0.131209, 1.06783
3.67309, 1.91653, 0.131209, -0.882035, 0.131209, 0.131209, 1.06729
3.79655, 1.94847, 0.131209, -0.882035, 0.131209, 0.131209, 1.06673
3.92205, 1.98042, 0.131209, -0.882035, 0.131209, 0.131209, 1.06614
4.04959, 2.01236, 0.131209, -0.882035, 0.131209, 0.131209, 1.06552
4.17917, 2.0443, 0.131209, -0.882035, 0.131209, 0.131209, 1.06488
4.31078, 2.07624, 0.131209, -0.882035, 0.131209, 0.131209, 1.06421
4.44444, 2.10819, 0.131209, -0.882035, 0.131209, 0.131209, 1.06351
4.58014, 2.14013, 0.131209, -0.882035, 0.131209, 0.131209, 1.06279
4.71789, 2.17207, 0.131209, -0.882035, 0.131209, 0.131209, 1.06203
4.85767, 2.20401, 0.131209, -0.882035, 0.131209, 0.131209, 1.06124
4.99949, 2.23595, 0.131209, -0.882035, 0.131209, 0.131209, 1.06043
5.14335, 2.2679, 0.131209, -0.882035, 0.131209, 0.131209, 1.05958
5.28926, 2.29984, 0.131209, -0.882035, 0.131209, 0.131209, 1.0587
5.4372, 2.33178, 0.131209, -0.882035, 0.131209, 0.131209, 1.05778
5.58718, 2.36372, 0.131209, -0.882035, 0.131209, 0.131209, 1.05684
5.73921, 2.39566, 0.131209, -0.882035, 0.131209, 0.131209, 1.05586
5.89328, 2.42761, 0.131209, -0.882035, 0.131209, 0.131209, 1.05484
6.04938, 2.45955, 0.131209, -0.882035, 0.131209, 0.131209, 1.05379
6.20753, 2.49149, 0.131209, -0.882035, 0.131209, 0.131209, 1.0527
6.36772, 2.52343, 0.131209, -0.882035, 0.131209, 0.131209, 1.05158
6.52995, 2.55538, 0.131209, -0.882035, 0.131209, 0.131209, 1.05042
6.69421, 2.58732, 0.131209, -0.882035, 0.131209, 0.131209, 1.04923
6.86052, 2.61926, 0.131209, -0.882035, 0.131209, 0.131209, 1.048
7.02887, 2.6512, 0.131209, -0.882035, 0.131209, 0.131209, 1.04672
7.19927, 2.68314, 0.131209, -0.882035, 0.131209, 0.131209, 1.04541
7.3717, 2.71509, 0.131209, -0.882035, 0.131209, 0.131209, 1.04406
7.54617, 2.74703, 0.131209, -0.882035, 0.131209, 0.131209, 1.04268
7.72268, 2.77897, 0.131209, -0.882035, 0.131209, 0.131209, 1.04125
7.90123, 2.81091, 0.131209, -0.882035, 0.131209, 0.131209, 1.03978
8.08183, 2.84286, 0.131209, -0.882035, 0.131209, 0.131209, 1.03826
8.26446, 2.8748, 0.131209, -0.882035, 0.131209, 0.131209, 1.03671
8.44914, 2.90674, 0.131209, -0.882035, 0.131209, 0.131209, 1.03512
8.63585, 2.93868, 0.131209, -0.882035, 0.131209, 0.131209, 1.03348
8.82461, 2.97062, 0.131209, -0.882035, 0.131209, 0.131209, 1.0318
9.01541, 3.00257, 0.131209, -0.882035, 0.131209, 0.131209, 1.03007
9.20824, 3.03451, 0.131209, -0.882035, 0.131209, 0.131209, 1.02831
9.40312, 3.06645, 0.131209, -0.882035, 0.131209, 0.131209, 1.0265
9.60004, 3.09839, 0.131209, -0.882035, 0.131209, 0.131209, 1.02464
9.799, 3.13034, 0.131209, -0.882035, 0.131209, 0.131209, 1.02274
10, 3.16228, 0.131209, -0.882035, 0.131209, 0.131209, 1.02079
1 Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water
2 0, 0, 1, 0, 1, 1, 1
3 0.0010203, 0.0319422, 0.963238, -0.0162664, 0.963238, 0.963238, 1
4 0.00408122, 0.0638844, 0.927828, -0.0325327, 0.927828, 0.927828, 1
5 0.00918274, 0.0958266, 0.893719, -0.0487991, 0.893719, 0.893719, 1.00001
6 0.0163249, 0.127769, 0.860864, -0.0650654, 0.860864, 0.860864, 1.00003
7 0.0255076, 0.159711, 0.829217, -0.0813318, 0.829217, 0.829217, 1.00006
8 0.0367309, 0.191653, 0.798733, -0.0975981, 0.798733, 0.798733, 1.0001
9 0.0499949, 0.223595, 0.769371, -0.113864, 0.769371, 0.769371, 1.00016
10 0.0652995, 0.255538, 0.741087, -0.130131, 0.741087, 0.741087, 1.00023
11 0.0826446, 0.28748, 0.713843, -0.146397, 0.713843, 0.713843, 1.00033
12 0.10203, 0.319422, 0.687601, -0.162664, 0.687601, 0.687601, 1.00045
13 0.123457, 0.351364, 0.662323, -0.17893, 0.662323, 0.662323, 1.0006
14 0.146924, 0.383306, 0.637975, -0.195196, 0.637975, 0.637975, 1.00078
15 0.172431, 0.415249, 0.614522, -0.211463, 0.614522, 0.614522, 1.00099
16 0.19998, 0.447191, 0.591931, -0.227729, 0.591931, 0.591931, 1.00123
17 0.229568, 0.479133, 0.570171, -0.243995, 0.570171, 0.570171, 1.00152
18 0.261198, 0.511075, 0.54921, -0.260262, 0.54921, 0.54921, 1.00184
19 0.294868, 0.543017, 0.52902, -0.276528, 0.52902, 0.52902, 1.0022
20 0.330579, 0.57496, 0.509572, -0.292794, 0.509572, 0.509572, 1.00261
21 0.36833, 0.606902, 0.490839, -0.309061, 0.490839, 0.490839, 1.00307
22 0.408122, 0.638844, 0.472795, -0.325327, 0.472795, 0.472795, 1.00357
23 0.449954, 0.670786, 0.455414, -0.341593, 0.455414, 0.455414, 1.00413
24 0.493827, 0.702728, 0.438672, -0.35786, 0.438672, 0.438672, 1.00474
25 0.539741, 0.734671, 0.422546, -0.374126, 0.422546, 0.422546, 1.00541
26 0.587695, 0.766613, 0.407012, -0.390392, 0.407012, 0.407012, 1.00614
27 0.63769, 0.798555, 0.39205, -0.406659, 0.39205, 0.39205, 1.00694
28 0.689726, 0.830497, 0.377637, -0.422925, 0.377637, 0.377637, 1.00779
29 0.743802, 0.862439, 0.363755, -0.439191, 0.363755, 0.363755, 1.00872
30 0.799918, 0.894382, 0.350382, -0.455458, 0.350382, 0.350382, 1.00971
31 0.858076, 0.926324, 0.337502, -0.471724, 0.337502, 0.337502, 1.01078
32 0.918274, 0.958266, 0.325094, -0.487991, 0.325094, 0.325094, 1.01193
33 0.980512, 0.990208, 0.313143, -0.504257, 0.313143, 0.313143, 1.01315
34 1.04479, 1.02215, 0.301632, -0.520523, 0.301632, 0.301632, 1.01445
35 1.11111, 1.05409, 0.290543, -0.53679, 0.290543, 0.290543, 1.01584
36 1.17947, 1.08603, 0.279862, -0.553056, 0.279862, 0.279862, 1.01731
37 1.24987, 1.11798, 0.269574, -0.569322, 0.269574, 0.269574, 1.01887
38 1.32231, 1.14992, 0.259664, -0.585589, 0.259664, 0.259664, 1.02052
39 1.3968, 1.18186, 0.250118, -0.601855, 0.250118, 0.250118, 1.02227
40 1.47332, 1.2138, 0.240923, -0.618121, 0.240923, 0.240923, 1.02411
41 1.55188, 1.24575, 0.232066, -0.634388, 0.232066, 0.232066, 1.02605
42 1.63249, 1.27769, 0.223535, -0.650654, 0.223535, 0.223535, 1.0281
43 1.71513, 1.30963, 0.215318, -0.66692, 0.215318, 0.215318, 1.03025
44 1.79982, 1.34157, 0.207402, -0.683187, 0.207402, 0.207402, 1.03251
45 1.88654, 1.37351, 0.199778, -0.699453, 0.199778, 0.199778, 1.03488
46 1.97531, 1.40546, 0.192433, -0.715719, 0.192433, 0.192433, 1.03736
47 2.06612, 1.4374, 0.185359, -0.731986, 0.185359, 0.185359, 1.03996
48 2.15896, 1.46934, 0.178545, -0.748252, 0.178545, 0.178545, 1.04268
49 2.25385, 1.50128, 0.171981, -0.764518, 0.171981, 0.171981, 1.04553
50 2.35078, 1.53323, 0.165659, -0.780785, 0.165659, 0.165659, 1.0485
51 2.44975, 1.56517, 0.159569, -0.797051, 0.159569, 0.159569, 1.0516
52 2.55076, 1.59711, 0.153703, -0.813318, 0.153703, 0.153703, 1.05484
53 2.65381, 1.62905, 0.148053, -0.829584, 0.148053, 0.148053, 1.05821
54 2.7589, 1.66099, 0.14261, -0.84585, 0.14261, 0.14261, 1.06173
55 2.86603, 1.69294, 0.137367, -0.862117, 0.137367, 0.137367, 1.06539
56 2.97521, 1.72488, 0.132317, -0.878383, 0.132317, 0.132317, 1.06919
57 3.08642, 1.75682, 0.131209, -0.882035, 0.131209, 0.131209, 1.06974
58 3.19967, 1.78876, 0.131209, -0.882035, 0.131209, 0.131209, 1.0693
59 3.31497, 1.82071, 0.131209, -0.882035, 0.131209, 0.131209, 1.06883
60 3.4323, 1.85265, 0.131209, -0.882035, 0.131209, 0.131209, 1.06834
61 3.55168, 1.88459, 0.131209, -0.882035, 0.131209, 0.131209, 1.06783
62 3.67309, 1.91653, 0.131209, -0.882035, 0.131209, 0.131209, 1.06729
63 3.79655, 1.94847, 0.131209, -0.882035, 0.131209, 0.131209, 1.06673
64 3.92205, 1.98042, 0.131209, -0.882035, 0.131209, 0.131209, 1.06614
65 4.04959, 2.01236, 0.131209, -0.882035, 0.131209, 0.131209, 1.06552
66 4.17917, 2.0443, 0.131209, -0.882035, 0.131209, 0.131209, 1.06488
67 4.31078, 2.07624, 0.131209, -0.882035, 0.131209, 0.131209, 1.06421
68 4.44444, 2.10819, 0.131209, -0.882035, 0.131209, 0.131209, 1.06351
69 4.58014, 2.14013, 0.131209, -0.882035, 0.131209, 0.131209, 1.06279
70 4.71789, 2.17207, 0.131209, -0.882035, 0.131209, 0.131209, 1.06203
71 4.85767, 2.20401, 0.131209, -0.882035, 0.131209, 0.131209, 1.06124
72 4.99949, 2.23595, 0.131209, -0.882035, 0.131209, 0.131209, 1.06043
73 5.14335, 2.2679, 0.131209, -0.882035, 0.131209, 0.131209, 1.05958
74 5.28926, 2.29984, 0.131209, -0.882035, 0.131209, 0.131209, 1.0587
75 5.4372, 2.33178, 0.131209, -0.882035, 0.131209, 0.131209, 1.05778
76 5.58718, 2.36372, 0.131209, -0.882035, 0.131209, 0.131209, 1.05684
77 5.73921, 2.39566, 0.131209, -0.882035, 0.131209, 0.131209, 1.05586
78 5.89328, 2.42761, 0.131209, -0.882035, 0.131209, 0.131209, 1.05484
79 6.04938, 2.45955, 0.131209, -0.882035, 0.131209, 0.131209, 1.05379
80 6.20753, 2.49149, 0.131209, -0.882035, 0.131209, 0.131209, 1.0527
81 6.36772, 2.52343, 0.131209, -0.882035, 0.131209, 0.131209, 1.05158
82 6.52995, 2.55538, 0.131209, -0.882035, 0.131209, 0.131209, 1.05042
83 6.69421, 2.58732, 0.131209, -0.882035, 0.131209, 0.131209, 1.04923
84 6.86052, 2.61926, 0.131209, -0.882035, 0.131209, 0.131209, 1.048
85 7.02887, 2.6512, 0.131209, -0.882035, 0.131209, 0.131209, 1.04672
86 7.19927, 2.68314, 0.131209, -0.882035, 0.131209, 0.131209, 1.04541
87 7.3717, 2.71509, 0.131209, -0.882035, 0.131209, 0.131209, 1.04406
88 7.54617, 2.74703, 0.131209, -0.882035, 0.131209, 0.131209, 1.04268
89 7.72268, 2.77897, 0.131209, -0.882035, 0.131209, 0.131209, 1.04125
90 7.90123, 2.81091, 0.131209, -0.882035, 0.131209, 0.131209, 1.03978
91 8.08183, 2.84286, 0.131209, -0.882035, 0.131209, 0.131209, 1.03826
92 8.26446, 2.8748, 0.131209, -0.882035, 0.131209, 0.131209, 1.03671
93 8.44914, 2.90674, 0.131209, -0.882035, 0.131209, 0.131209, 1.03512
94 8.63585, 2.93868, 0.131209, -0.882035, 0.131209, 0.131209, 1.03348
95 8.82461, 2.97062, 0.131209, -0.882035, 0.131209, 0.131209, 1.0318
96 9.01541, 3.00257, 0.131209, -0.882035, 0.131209, 0.131209, 1.03007
97 9.20824, 3.03451, 0.131209, -0.882035, 0.131209, 0.131209, 1.02831
98 9.40312, 3.06645, 0.131209, -0.882035, 0.131209, 0.131209, 1.0265
99 9.60004, 3.09839, 0.131209, -0.882035, 0.131209, 0.131209, 1.02464
100 9.799, 3.13034, 0.131209, -0.882035, 0.131209, 0.131209, 1.02274
101 10, 3.16228, 0.131209, -0.882035, 0.131209, 0.131209, 1.02079

144
test_problems/cathermo/DH_graph_1/DH_graph_1.cpp Normal file
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@@ -0,0 +1,144 @@
/**
*
* @file DH_graph_1
*/
/*
* $Author$
* $Date$
* $Revision$
*/
#include <stdio.h>
#ifdef SRCDIRTREE
#include "ct_defs.h"
#include "logger.h"
#include "DebyeHuckel.h"
#else
#include "cantera/Cantera.h"
#include "cantera/kernel/logger.h"
#include "cantera/kernel/thermo/DebyeHuckel.h"
#endif
using namespace Cantera;
class fileLog: public Logger {
public:
fileLog(string fName) {
m_fName = fName;
m_fs.open(fName.c_str());
}
virtual void write(const string& msg) {
m_fs << msg;
}
virtual ~fileLog() {
m_fs.close();
}
string m_fName;
fstream m_fs;
};
void printUsage() {
cout << "usage: DH_test " << endl;
cout <<" -> Everything is hardwired" << endl;
}
void pAtable(DebyeHuckel *DH) {
int nsp = DH->nSpecies();
double acMol[100];
double mf[100];
double activities[100];
double moll[100];
DH->getMolalityActivityCoefficients(acMol);
DH->getMoleFractions(mf);
DH->getActivities(activities);
DH->getMolalities(moll);
string sName;
printf(" Name Activity ActCoeffMolal "
" MoleFract Molality\n");
for (int k = 0; k < nsp; k++) {
sName = DH->speciesName(k);
printf("%16s %13g %13g %13g %13g\n",
sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
}
}
int main(int argc, char **argv)
{
int retn = 0;
int i;
string commandFile = "vcs_Cantera.inp";
try {
char iFile[80];
strcpy(iFile, "DH_NaCl.xml");
if (argc > 1) {
strcpy(iFile, argv[1]);
}
fileLog *fl = new fileLog("DH_graph_1.log");
setLogger(fl);
DebyeHuckel *DH = new DebyeHuckel(iFile, "NaCl_electrolyte");
int nsp = DH->nSpecies();
double acMol[100];
double mf[100];
double moll[100];
DH->getMoleFractions(mf);
string sName;
DH->setState_TP(298.15, 1.01325E5);
int i1 = DH->speciesIndex("Na+");
int i2 = DH->speciesIndex("Cl-");
int i3 = DH->speciesIndex("H2O(L)");
for (i = 1; i < nsp; i++) {
moll[i] = 0.0;
}
DH->setMolalities(moll);
double Itop = 10.;
double Ibot = 0.0;
double ISQRTtop = sqrt(Itop);
double ISQRTbot = sqrt(Ibot);
double ISQRT;
double Is = 0.0;
int its = 100;
printf(" Is, sqrtIs, meanAc,"
" log10(meanAC), acMol_Na+,"
", acMol_Cl-, ac_Water\n");
for (i = 0; i < its; i++) {
ISQRT = ISQRTtop*((double)i)/(its - 1.0)
+ ISQRTbot*(1.0 - (double)i/(its - 1.0));
Is = ISQRT * ISQRT;
moll[i1] = Is;
moll[i2] = Is;
DH->setMolalities(moll);
DH->getMolalityActivityCoefficients(acMol);
double meanAC = sqrt(acMol[i1] * acMol[i2]);
printf("%15g, %15g, %15g, %15g, %15g, %15g, %15g\n",
Is, ISQRT, meanAC, log10(meanAC),
acMol[i1], acMol[i2], acMol[i3]);
}
delete DH;
DH = 0;
/*
* This delete the file logger amongst other things.
*/
Cantera::appdelete();
return retn;
} catch (CanteraError) {
showErrors();
return -1;
}
}

112
test_problems/cathermo/DH_graph_1/Makefile.in Normal file
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@@ -0,0 +1,112 @@
#!/bin/sh
############################################################################
#
# Makefile to compile and link a C++ application to
# Cantera.
#
#############################################################################
# addition to suffixes
.SUFFIXES : .d
# the name of the executable program to be created
PROG_NAME = DH_graph_1
# the object files to be linked together. List those generated from Fortran
# and from C/C++ separately
OBJS = DH_graph_1.o
# Location of the current build. Will assume that tests are run
# in the source directory tree location
src_dir_tree = 1
# additional flags to be passed to the linker. If your program
# requires other external libraries, put them here
LINK_OPTIONS = @EXTRA_LINK@
#############################################################################
# Check to see whether we are in the msvc++ environment
os_is_win = @OS_IS_WIN@
# Fortran libraries
FORT_LIBS = @FLIBS@
# the C++ compiler
CXX = @CXX@
# C++ compile flags
ifeq ($(src_dir_tree), 1)
CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@
else
CXX_FLAGS = @CXXFLAGS@
endif
# Ending C++ linking libraries
LCXX_END_LIBS = @LCXX_END_LIBS@
# the directory where the Cantera libraries are located
CANTERA_LIBDIR=@buildlib@
# required Cantera libraries
CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx
# the directory where Cantera include files may be found.
ifeq ($(src_dir_tree), 1)
CANTERA_INCDIR=../../../Cantera/src
INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/thermo
else
CANTERA_INCDIR=@ctroot@/build/include/cantera
INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/kernel
endif
# flags passed to the C++ compiler/linker for the linking step
LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@
# How to compile C++ source files to object files
.@CXX_EXT@.@OBJ_EXT@:
$(CXX) -c $< $(INCLUDES) $(CXX_FLAGS)
# How to compile the dependency file
.cpp.d:
g++ -MM $(INCLUDES) $(CXX_FLAGS) $*.cpp > $*.d
# List of dependency files to be created
DEPENDS=$(OBJS:.o=.d)
# Program Name
PROGRAM = $(PROG_NAME)$(EXE_EXT)
all: $(PROGRAM) .depends
$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a \
$(CANTERA_LIBDIR)/libcaThermo.a
$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
$(LCXX_END_LIBS)
# depends target -> forces recalculation of dependencies
depends:
@MAKE@ .depends
.depends: $(DEPENDS)
cat $(DEPENDS) > .depends
# Do the test -> For the windows vc++ environment, we have to skip checking on
# whether the program is uptodate, because we don't utilize make
# in that environment to build programs.
test:
ifeq ($(os_is_win), 1)
else
@MAKE@ $(PROGRAM)
endif
./runtest
clean:
$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
../../../bin/rm_cvsignore
(if test -d SunWS_cache ; then \
$(RM) -rf SunWS_cache ; \
fi )

2
test_problems/cathermo/DH_graph_1/README Normal file
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@@ -0,0 +1,2 @@
This test exercises the basic DebyeHuckel model using all of its various forms.

170
test_problems/cathermo/DH_graph_1/runtest Executable file
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@@ -0,0 +1,170 @@
#!/bin/sh
#
# run_test
#
##########################################################################
# A couple of validity checks
if test ! $# -eq 0 ; then
echo 'usage: runtest'
echo ' '
exit -1
fi
temp_success="0"
/bin/rm -f output.txt outputa.txt
##########################################################################
prog=DH_graph_1
if test ! -x $prog ; then
echo $prog ' does not exist'
exit -1
fi
##########################################################################
/bin/rm -f test.out test.diff DH_graph_1.out
echo 'Testing the DH dilute act calculation - act vs I'
$prog DH_NaCl_dilute.xml > DH_graph_1.out
retnStat=$?
echo 'Making a comparison with the good saved solution: '
echo '--------------------------------------------------------------------------------'
diff DH_graph_1.out DH_NaCl_dilute_blessed.csv > diff.out
zres=$?
cat diff.out
echo '--------------------------------------------------------------------------------'
echo 'End of comparison'
if test "$zres" = "0" -a "$retnStat" = "0"; then
echo 'test dilute passed'
else
echo 'test dilute failed'
temp_success="1"
if [ $retnStat != "0" ]
then
echo "$prog returned with bad status, $retnStat, check output"
fi
fi
##########################################################################
/bin/rm -f test.out test.diff DH_NaCl_acommon.csv
echo 'Testing the DH dilute act calculation - act vs I'
$prog DH_NaCl_acommon.xml > DH_NaCl_acommon.csv
retnStat=$?
echo 'Making a comparison with the good saved solution: '
echo '--------------------------------------------------------------------------------'
diff DH_NaCl_acommon.csv DH_NaCl_acommon_blessed.csv > diff.out
zres=$?
cat diff.out
echo '--------------------------------------------------------------------------------'
echo 'End of comparison'
if test "$zres" = "0" -a "$retnStat" = "0"; then
echo 'test acommon passed'
else
echo 'test acommon failed'
temp_success="1"
if [ $retnStat != "0" ]
then
echo "$prog returned with bad status, $retnStat, check output"
fi
fi
##########################################################################
/bin/rm -f test.out test.diff DH_NaCl_acommon.csv
echo 'Testing the DH dilute act calculation - act vs I'
$prog DH_NaCl_acommon.xml > DH_NaCl_acommon.csv
retnStat=$?
echo 'Making a comparison with the good saved solution: '
echo '--------------------------------------------------------------------------------'
diff DH_NaCl_acommon.csv DH_NaCl_acommon_blessed.csv > diff.out
zres=$?
cat diff.out
echo '--------------------------------------------------------------------------------'
echo 'End of comparison'
if test "$zres" = "0" -a "$retnStat" = "0"; then
echo 'test acommon passed'
else
echo 'test acommon failed'
temp_success="1"
if [ $retnStat != "0" ]
then
echo "$prog returned with bad status, $retnStat, check output"
fi
fi
##########################################################################
/bin/rm -f test.out test.diff DH_NaCl_bdotak.csv
echo 'Testing the DH bdotak act calculation - act vs I'
$prog DH_NaCl_bdotak.xml > DH_NaCl_bdotak.csv
retnStat=$?
echo 'Making a comparison with the good saved solution: '
echo '--------------------------------------------------------------------------------'
diff DH_NaCl_bdotak.csv DH_NaCl_bdotak_blessed.csv > diff.out
zres=$?
cat diff.out
echo '--------------------------------------------------------------------------------'
echo 'End of comparison'
if test "$zres" = "0" -a "$retnStat" = "0"; then
echo 'test bdotak passed'
else
echo 'test bdotak failed'
temp_success="1"
if [ $retnStat != "0" ]
then
echo "$prog returned with bad status, $retnStat, check output"
fi
fi
##########################################################################
/bin/rm -f test.out test.diff DH_NaCl_NM.csv
echo 'Testing the DH NM act calculation - act vs I'
$prog DH_NaCl_NM.xml > DH_NaCl_NM.csv
retnStat=$?
echo 'Making a comparison with the good saved solution: '
echo '--------------------------------------------------------------------------------'
diff DH_NaCl_NM.csv DH_NaCl_NM_blessed.csv > diff.out
zres=$?
cat diff.out
echo '--------------------------------------------------------------------------------'
echo 'End of comparison'
if test "$zres" = "0" -a "$retnStat" = "0"; then
echo 'test NM passed'
else
echo 'test NM failed'
temp_success="1"
if [ $retnStat != "0" ]
then
echo "$prog returned with bad status, $retnStat, check output"
fi
fi
##########################################################################
/bin/rm -f test.out test.diff DH_NaCl_Pitzer.csv
echo 'Testing the DH Pitzer act calculation - act vs I'
$prog DH_NaCl_Pitzer.xml > DH_NaCl_Pitzer.csv
retnStat=$?
echo 'Making a comparison with the good saved solution: '
echo '--------------------------------------------------------------------------------'
diff DH_NaCl_Pitzer.csv DH_NaCl_Pitzer_blessed.csv > diff.out
zres=$?
cat diff.out
echo '--------------------------------------------------------------------------------'
echo 'End of comparison'
if test "$zres" = "0" -a "$retnStat" = "0"; then
echo 'test Pitzer passed'
else
echo 'test Pitzer failed'
temp_success="1"
if [ $retnStat != "0" ]
then
echo "$prog returned with bad status, $retnStat, check output"
fi
fi
##########################################################################
if test $temp_success = "0" ; then
echo 'Overall DH_graph_1 test passed'
echo "PASSED" > csvCode.txt
else
echo 'Overall DH_graph_1 test failed'
echo "FAILED" > csvCode.txt
fi

4
test_problems/cathermo/Makefile.in
View File

@@ -25,6 +25,7 @@ ifeq ($(test_electrolytes),1)
cd HMW_graph_VvT; @MAKE@ all
cd HMW_test_1; @MAKE@ all
cd HMW_test_3; @MAKE@ all
cd DH_graph_1; @MAKE@ all
endif
test:
@@ -45,6 +46,7 @@ ifeq ($(test_electrolytes),1)
cd HMW_graph_VvT; @MAKE@ test
cd HMW_test_1; @MAKE@ test
cd HMW_test_3; @MAKE@ test
cd DH_graph_1; @MAKE@ test
endif
clean:
@@ -63,6 +65,7 @@ clean:
cd HMW_graph_VvT; @MAKE@ clean
cd HMW_test_1; @MAKE@ clean
cd HMW_test_3; @MAKE@ clean
cd DH_graph_1; @MAKE@ clean
depends:
ifeq ($(test_issp),1)
@@ -82,4 +85,5 @@ ifeq ($(test_electrolytes),1)
cd HMW_graph_VvT; @MAKE@ depends
cd HMW_test_1; @MAKE@ depends
cd HMW_test_3; @MAKE@ depends
cd DH_graph_1; @MAKE@ depends
endif