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[SCons/Test] Regression tests also look for input files in test/data

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This allows the elimination of a number of duplicate input files.
This commit is contained in:
Ray Speth 2018-08-28 19:52:31 -04:00
parent f46df83841
commit d9f9f69fc3
15 changed files with 8 additions and 988 deletions
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0
test_problems/cathermo/HMW_graph_CpvT/HMW_NaCl_sp1977_alt.xml → test/data/HMW_NaCl_sp1977_alt.xml
View file

0
test_problems/VCSnonideal/NaCl_equil/NaCl_Solid.xml → test/data/NaCl_Solid.xml
View file

15
test_problems/cathermo/testWaterTP/waterTPphase.xml → test/data/liquid-water.xml
View file

@ -35,20 +35,5 @@
</NASA>
</thermo>
</species>
<!-- species C2F4H2 -->
<species name="C2F4H2">
<atomArray>H:2 C:2 F:4 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">273.14999999999998</t0>
<h0 units="J/kmol">23083414.8686</h0>
<s0 units="J/kmol/K">167025.46599999999</s0>
<cp0 units="J/kmol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data"/>
</ctml>

11
test_problems/SConscript
View file

@ -32,7 +32,8 @@ else:
localenv['ENV']['PYTHON_CMD'] = localenv.subst('$python_cmd')
haveConverters = True
localenv['ENV']['CANTERA_DATA'] = pjoin(os.getcwd(), '..', 'build', 'data')
localenv['ENV']['CANTERA_DATA'] = (Dir('#build/data').abspath + os.pathsep +
Dir('#test/data').abspath)
# Add build/lib in order to find Cantera shared library
if env['OS'] == 'Windows' or env['OS'] == 'Cygwin':
@ -183,7 +184,7 @@ Test('DH_graph_Pitzer', 'cathermo/DH_graph_1',
CompileAndTest('HMW_graph_CpvT', 'cathermo/HMW_graph_CpvT',
'HMW_graph_CpvT', 'output_blessed.txt',
extensions=['^HMW_graph_CpvT.cpp'],
arguments='HMW_NaCl_sp1977_alt.xml')
arguments=File('#test/data/HMW_NaCl_sp1977_alt.xml').abspath)
CompileAndTest('HMW_graph_GvI', 'cathermo/HMW_graph_GvI',
'HMW_graph_GvI', None,
comparisons=[('T298_blessed.csv', 'T298.csv'),
@ -193,15 +194,15 @@ CompileAndTest('HMW_graph_GvI', 'cathermo/HMW_graph_GvI',
CompileAndTest('HMW_graph_GvT', 'cathermo/HMW_graph_GvT',
'HMW_graph_GvT', 'output_blessed.txt',
extensions=['^HMW_graph_GvT.cpp'],
arguments='HMW_NaCl_sp1977_alt.xml')
arguments=File('#test/data/HMW_NaCl_sp1977_alt.xml').abspath)
CompileAndTest('HMW_graph_HvT', 'cathermo/HMW_graph_HvT',
'HMW_graph_HvT', 'output_blessed.txt',
extensions=['^HMW_graph_HvT.cpp'],
arguments='HMW_NaCl_sp1977_alt.xml')
arguments=File('#test/data/HMW_NaCl_sp1977_alt.xml').abspath)
CompileAndTest('HMW_graph_VvT', 'cathermo/HMW_graph_VvT',
'HMW_graph_VvT', 'output_blessed.txt',
extensions=['^HMW_graph_VvT.cpp'],
arguments='HMW_NaCl_sp1977_alt.xml')
arguments=File('#test/data/HMW_NaCl_sp1977_alt.xml').abspath)
CompileAndTest('HMW_test_1', 'cathermo/HMW_test_1',
'HMW_test_1', 'output_noD_blessed.txt')
CompileAndTest('HMW_test_3', 'cathermo/HMW_test_3',

39
test_problems/cathermo/HMW_graph_CpvT/NaCl_Solid.xml
View file

@ -1,39 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
O H C Fe Ca N Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData>
</ctml>

239
test_problems/cathermo/HMW_graph_GvT/HMW_NaCl_sp1977_alt.xml
View file

@ -1,239 +0,0 @@
<?xml version="1.0"?>
<!--
NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
8. High-Temperature Properties, including Enthalpy and Heat
Capacity, with application to sodium chloride",
J. Phys. Chem., 81, 19 1822 - 1828 (1977)
This modification reworks the Na+ standard state Shomate
polynomial, so that the resulting DeltaG0 for the NaCl(s) -> Na+ + Cl-
reaction agrees closely with Silvester and Pitzer. The main
effect that this has is to change the predicted Na+ heat capacity
at low temperatures.
-->
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<speciesArray datasrc="#species_waterSolution">
H2O(L) Cl- H+ Na+ OH-
</speciesArray>
<state>
<temperature units="K"> 298.15 </temperature>
<pressure units="Pa"> 101325.0 </pressure>
<soluteMolalities>
Na+:6.0954
Cl-:6.0954
H+:2.1628E-9
OH-:1.3977E-6
</soluteMolalities>
</state>
<thermo model="HMW">
<standardConc model="solvent_volume" />
<activityCoefficients model="Pitzer" TempModel="complex1">
<!-- Pitzer Coefficients
These coefficients are from Pitzer's main
paper, in his book.
-->
<A_Debye model="water" />
<ionicRadius default="3.042843" units="Angstroms">
</ionicRadius>
<binarySaltParameters cation="Na+" anion="Cl-">
<beta0> 0.0765, 0.008946, -3.3158E-6,
-777.03, -4.4706
</beta0>
<beta1> 0.2664, 6.1608E-5, 1.0715E-6 , 0.0, 0.0</beta1>
<beta2> 0.0 , 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.00127, -4.655E-5, 0.0,
33.317, 0.09421
</Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="H+" anion="Cl-">
<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0</beta0>
<beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="Na+" anion="OH-">
<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1> 0.253, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<thetaAnion anion1="Cl-" anion2="OH-">
<theta> -0.05 </theta>
</thetaAnion>
<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
<theta> -0.05 </theta>
<Psi> -0.006 </Psi>
</psiCommonCation>
<thetaCation cation1="Na+" cation2="H+">
<theta> 0.036 </theta>
</thetaCation>
<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
<theta> 0.036 </theta>
<Psi> -0.004 </Psi>
</psiCommonAnion>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
<speciesData id="species_waterSolution">
<species name="H2O(L)">
<!-- H2O(L) liquid standard state -> pure H2O
The origin of the NASA polynomial is a bit murky. It does
fit the vapor pressure curve at 298K adequately.
-->
<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="waterIAPWS">
<!--
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. However,
the result can be easily derived from ~ 1gm/cm**3)
<molarVolume> 0.018068 </molarVolume>
-->
</standardState>
</species>
<species name="Na+">
<!-- Na+ rework. Differences in the delta_G0 reaction
for salt formation were dumped into this polynomial.
-->
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
<floatArray size="7">
-57993.47558 , 305112.6040 , -592222.1591 ,
401977.9827 , 804.4195980 , 10625.24901 ,
-133796.2298
</floatArray>
</Shomate>
</thermo>
<standardState model="constant_incompressible">
<!-- Na+ (aq) molar volume
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. We divide
NaCl (aq) value by 2 to get this)
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<!-- Cl- (aq) standard state based on the unity molality convention
The Shomate polynomial was created from the SUPCRT92
J. Phys Chem Ref article, and the CODATA recommended
values. DelHf(298.15) = -167.08 kJ/gmol
S(298.15) = 56.60 J/gmolK
There was a slight discrepancy between those two, which was
resolved in favor of CODATA.
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- Cl- (aq) molar volume
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. We divide
NaCl (aq) value by 2 to get this)
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
<thermo>
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<floatArray size="7">
56696.2042 , -297835.978 , 581426.549 ,
-401759.991 , -804.301136 , -10873.8257 ,
130650.697
</floatArray>
</Shomate>
</thermo>
</species>
<species name="H+">
<!-- H+ (aq) standard state based on the unity molality convention
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 3 </numPoints>
<floatArray size="3" title="Mu0Values" units="Dimensionless">
0.0 , 0.0, 0.0
</floatArray>
<floatArray size="3" title="Mu0Temperatures">
273.15, 298.15 , 623.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<!-- OH- (aq) standard state based on the unity molality convention
The Shomate polynomial was created with data from the SUPCRT92
J. Phys Chem Ref article, and from the CODATA recommended
values. DelHf(298.15) = -230.015 kJ/gmol
S(298.15) = -10.90 J/gmolK
There was a slight discrepancy between those two, which was
resolved in favor of CODATA.
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume
This value is currently made up.
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
<thermo>
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<floatArray size="7">
44674.99961 , -234943.0414 , 460522.8260 ,
-320695.1836 , -638.5044716 , -8683.955813 ,
102874.2667
</floatArray>
</Shomate>
</thermo>
</species>
</speciesData>
</ctml>

39
test_problems/cathermo/HMW_graph_GvT/NaCl_Solid.xml
View file

@ -1,39 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
O H C Fe Ca N Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData>
</ctml>

239
test_problems/cathermo/HMW_graph_HvT/HMW_NaCl_sp1977_alt.xml
View file

@ -1,239 +0,0 @@
<?xml version="1.0"?>
<!--
NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
8. High-Temperature Properties, including Enthalpy and Heat
Capacity, with application to sodium chloride",
J. Phys. Chem., 81, 19 1822 - 1828 (1977)
This modification reworks the Na+ standard state Shomate
polynomial, so that the resulting DeltaG0 for the NaCl(s) -> Na+ + Cl-
reaction agrees closely with Silvester and Pitzer. The main
effect that this has is to change the predicted Na+ heat capacity
at low temperatures.
-->
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<speciesArray datasrc="#species_waterSolution">
H2O(L) Cl- H+ Na+ OH-
</speciesArray>
<state>
<temperature units="K"> 298.15 </temperature>
<pressure units="Pa"> 101325.0 </pressure>
<soluteMolalities>
Na+:6.0954
Cl-:6.0954
H+:2.1628E-9
OH-:1.3977E-6
</soluteMolalities>
</state>
<thermo model="HMW">
<standardConc model="solvent_volume" />
<activityCoefficients model="Pitzer" TempModel="complex1">
<!-- Pitzer Coefficients
These coefficients are from Pitzer's main
paper, in his book.
-->
<A_Debye model="water" />
<ionicRadius default="3.042843" units="Angstroms">
</ionicRadius>
<binarySaltParameters cation="Na+" anion="Cl-">
<beta0> 0.0765, 0.008946, -3.3158E-6,
-777.03, -4.4706
</beta0>
<beta1> 0.2664, 6.1608E-5, 1.0715E-6 , 0.0, 0.0</beta1>
<beta2> 0.0 , 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.00127, -4.655E-5, 0.0,
33.317, 0.09421
</Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="H+" anion="Cl-">
<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0</beta0>
<beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="Na+" anion="OH-">
<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1> 0.253, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<thetaAnion anion1="Cl-" anion2="OH-">
<theta> -0.05 </theta>
</thetaAnion>
<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
<theta> -0.05 </theta>
<Psi> -0.006 </Psi>
</psiCommonCation>
<thetaCation cation1="Na+" cation2="H+">
<theta> 0.036 </theta>
</thetaCation>
<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
<theta> 0.036 </theta>
<Psi> -0.004 </Psi>
</psiCommonAnion>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
<speciesData id="species_waterSolution">
<species name="H2O(L)">
<!-- H2O(L) liquid standard state -> pure H2O
The origin of the NASA polynomial is a bit murky. It does
fit the vapor pressure curve at 298K adequately.
-->
<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="waterIAPWS">
<!--
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. However,
the result can be easily derived from ~ 1gm/cm**3)
<molarVolume> 0.018068 </molarVolume>
-->
</standardState>
</species>
<species name="Na+">
<!-- Na+ rework. Differences in the delta_G0 reaction
for salt formation were dumped into this polynomial.
-->
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
<floatArray size="7">
-57993.47558 , 305112.6040 , -592222.1591 ,
401977.9827 , 804.4195980 , 10625.24901 ,
-133796.2298
</floatArray>
</Shomate>
</thermo>
<standardState model="constant_incompressible">
<!-- Na+ (aq) molar volume
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. We divide
NaCl (aq) value by 2 to get this)
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<!-- Cl- (aq) standard state based on the unity molality convention
The Shomate polynomial was created from the SUPCRT92
J. Phys Chem Ref article, and the CODATA recommended
values. DelHf(298.15) = -167.08 kJ/gmol
S(298.15) = 56.60 J/gmolK
There was a slight discrepancy between those two, which was
resolved in favor of CODATA.
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- Cl- (aq) molar volume
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. We divide
NaCl (aq) value by 2 to get this)
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
<thermo>
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<floatArray size="7">
56696.2042 , -297835.978 , 581426.549 ,
-401759.991 , -804.301136 , -10873.8257 ,
130650.697
</floatArray>
</Shomate>
</thermo>
</species>
<species name="H+">
<!-- H+ (aq) standard state based on the unity molality convention
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 3 </numPoints>
<floatArray size="3" title="Mu0Values" units="Dimensionless">
0.0 , 0.0, 0.0
</floatArray>
<floatArray size="3" title="Mu0Temperatures">
273.15, 298.15 , 623.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<!-- OH- (aq) standard state based on the unity molality convention
The Shomate polynomial was created with data from the SUPCRT92
J. Phys Chem Ref article, and from the CODATA recommended
values. DelHf(298.15) = -230.015 kJ/gmol
S(298.15) = -10.90 J/gmolK
There was a slight discrepancy between those two, which was
resolved in favor of CODATA.
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume
This value is currently made up.
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
<thermo>
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<floatArray size="7">
44674.99961 , -234943.0414 , 460522.8260 ,
-320695.1836 , -638.5044716 , -8683.955813 ,
102874.2667
</floatArray>
</Shomate>
</thermo>
</species>
</speciesData>
</ctml>

39
test_problems/cathermo/HMW_graph_HvT/NaCl_Solid.xml
View file

@ -1,39 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
O H C Fe Ca N Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData>
</ctml>

239
test_problems/cathermo/HMW_graph_VvT/HMW_NaCl_sp1977_alt.xml
View file

@ -1,239 +0,0 @@
<?xml version="1.0"?>
<!--
NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
8. High-Temperature Properties, including Enthalpy and Heat
Capacity, with application to sodium chloride",
J. Phys. Chem., 81, 19 1822 - 1828 (1977)
This modification reworks the Na+ standard state Shomate
polynomial, so that the resulting DeltaG0 for the NaCl(s) -> Na+ + Cl-
reaction agrees closely with Silvester and Pitzer. The main
effect that this has is to change the predicted Na+ heat capacity
at low temperatures.
-->
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<speciesArray datasrc="#species_waterSolution">
H2O(L) Cl- H+ Na+ OH-
</speciesArray>
<state>
<temperature units="K"> 298.15 </temperature>
<pressure units="Pa"> 101325.0 </pressure>
<soluteMolalities>
Na+:6.0954
Cl-:6.0954
H+:2.1628E-9
OH-:1.3977E-6
</soluteMolalities>
</state>
<thermo model="HMW">
<standardConc model="solvent_volume" />
<activityCoefficients model="Pitzer" TempModel="complex1">
<!-- Pitzer Coefficients
These coefficients are from Pitzer's main
paper, in his book.
-->
<A_Debye model="water" />
<ionicRadius default="3.042843" units="Angstroms">
</ionicRadius>
<binarySaltParameters cation="Na+" anion="Cl-">
<beta0> 0.0765, 0.008946, -3.3158E-6,
-777.03, -4.4706
</beta0>
<beta1> 0.2664, 6.1608E-5, 1.0715E-6 , 0.0, 0.0</beta1>
<beta2> 0.0 , 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.00127, -4.655E-5, 0.0,
33.317, 0.09421
</Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="H+" anion="Cl-">
<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0</beta0>
<beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="Na+" anion="OH-">
<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1> 0.253, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<thetaAnion anion1="Cl-" anion2="OH-">
<theta> -0.05 </theta>
</thetaAnion>
<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
<theta> -0.05 </theta>
<Psi> -0.006 </Psi>
</psiCommonCation>
<thetaCation cation1="Na+" cation2="H+">
<theta> 0.036 </theta>
</thetaCation>
<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
<theta> 0.036 </theta>
<Psi> -0.004 </Psi>
</psiCommonAnion>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
<speciesData id="species_waterSolution">
<species name="H2O(L)">
<!-- H2O(L) liquid standard state -> pure H2O
The origin of the NASA polynomial is a bit murky. It does
fit the vapor pressure curve at 298K adequately.
-->
<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="waterIAPWS">
<!--
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. However,
the result can be easily derived from ~ 1gm/cm**3)
<molarVolume> 0.018068 </molarVolume>
-->
</standardState>
</species>
<species name="Na+">
<!-- Na+ rework. Differences in the delta_G0 reaction
for salt formation were dumped into this polynomial.
-->
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
<floatArray size="7">
-57993.47558 , 305112.6040 , -592222.1591 ,
401977.9827 , 804.4195980 , 10625.24901 ,
-133796.2298
</floatArray>
</Shomate>
</thermo>
<standardState model="constant_incompressible">
<!-- Na+ (aq) molar volume
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. We divide
NaCl (aq) value by 2 to get this)
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
</species>
<species name="Cl-">
<!-- Cl- (aq) standard state based on the unity molality convention
The Shomate polynomial was created from the SUPCRT92
J. Phys Chem Ref article, and the CODATA recommended
values. DelHf(298.15) = -167.08 kJ/gmol
S(298.15) = 56.60 J/gmolK
There was a slight discrepancy between those two, which was
resolved in favor of CODATA.
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- Cl- (aq) molar volume
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. We divide
NaCl (aq) value by 2 to get this)
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
<thermo>
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<floatArray size="7">
56696.2042 , -297835.978 , 581426.549 ,
-401759.991 , -804.301136 , -10873.8257 ,
130650.697
</floatArray>
</Shomate>
</thermo>
</species>
<species name="H+">
<!-- H+ (aq) standard state based on the unity molality convention
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
</standardState>
<thermo>
<Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
<H298 units="cal/mol"> 0.0 </H298>
<numPoints> 3 </numPoints>
<floatArray size="3" title="Mu0Values" units="Dimensionless">
0.0 , 0.0, 0.0
</floatArray>
<floatArray size="3" title="Mu0Temperatures">
273.15, 298.15 , 623.15
</floatArray>
</Mu0>
</thermo>
</species>
<species name="OH-">
<!-- OH- (aq) standard state based on the unity molality convention
The Shomate polynomial was created with data from the SUPCRT92
J. Phys Chem Ref article, and from the CODATA recommended
values. DelHf(298.15) = -230.015 kJ/gmol
S(298.15) = -10.90 J/gmolK
There was a slight discrepancy between those two, which was
resolved in favor of CODATA.
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume
This value is currently made up.
-->
<molarVolume> 0.00834 </molarVolume>
</standardState>
<thermo>
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<floatArray size="7">
44674.99961 , -234943.0414 , 460522.8260 ,
-320695.1836 , -638.5044716 , -8683.955813 ,
102874.2667
</floatArray>
</Shomate>
</thermo>
</species>
</speciesData>
</ctml>

39
test_problems/cathermo/HMW_graph_VvT/NaCl_Solid.xml
View file

@ -1,39 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
O H C Fe Ca N Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData>
</ctml>

39
test_problems/cathermo/stoichSub/NaCl_Solid.xml
View file

@ -1,39 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
O H C Fe Ca N Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData>
</ctml>

2
test_problems/cathermo/testWaterTP/testWaterSSTP.cpp
View file

@ -20,7 +20,7 @@ int main()
#endif
double pres;
try {
ThermoPhase* w = newPhase("waterTPphase.xml");
ThermoPhase* w = newPhase("liquid-water.xml");
/*
* Print out the triple point conditions

54
test_problems/cathermo/wtWater/waterTPphase.xml
View file

@ -1,54 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase water -->
<phase dim="3" id="water">
<elementArray datasrc="elements.xml">O H </elementArray>
<speciesArray datasrc="#species_data">H2O</speciesArray>
<state>
<temperature units="K">300.0</temperature>
<pressure units="Pa">101325.0</pressure>
</state>
<thermo model="PureLiquidWater"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species H2O -->
<species name="H2O">
<atomArray>H:2 O:1 </atomArray>
<thermo>
<NASA Tmax="1000.0" Tmin="273.16000000000003" P0="100000.0">
<floatArray name="coeffs" size="7">
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
</NASA>
<NASA Tmax="1600.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
1.682009920E-14, -3.000429710E+04, 4.966770100E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species C2F4H2 -->
<species name="C2F4H2">
<atomArray>H:2 C:2 F:4 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">273.14999999999998</t0>
<h0 units="J/kmol">23083414.8686</h0>
<s0 units="J/kmol/K">167025.46599999999</s0>
<cp0 units="J/kmol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data"/>
</ctml>

2
test_problems/cathermo/wtWater/wtWater.cpp
View file

@ -20,7 +20,7 @@ int main()
{
try {
double lambda;
ThermoPhase* w = newPhase("waterTPphase.xml");
ThermoPhase* w = newPhase("liquid-water.xml");
WaterTransport* wtTran = new WaterTransport(w, 3);
printf("------------------------------------------------------------------------------------\n");