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Change some input files to ensure that charge and the element

Browse source 
composition of E are in line with each other.
This commit is contained in:
Harry Moffat 2007-05-20 22:22:28 +00:00
parent 705d934080
commit 778347d6dc
13 changed files with 73 additions and 73 deletions
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12
test_problems/cathermo/DH_graph_1/DH_NaCl_dilute.xml
View file

@ -40,7 +40,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E 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-
@ -69,7 +69,7 @@
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
@ -89,7 +89,7 @@
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -109,7 +109,7 @@
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -129,7 +129,7 @@
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -236,7 +236,7 @@
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<atomArray> Si:1 O:4 H:3 E:1 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>

12
test_problems/cathermo/DH_graph_NM/DH_NaCl_NM.xml
View file

@ -50,7 +50,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
</phase>
<speciesData id="species_waterSolution">
@ -72,7 +72,7 @@
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
@ -92,7 +92,7 @@
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -112,7 +112,7 @@
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -132,7 +132,7 @@
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -220,7 +220,7 @@
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<atomArray> Si:1 O:4 H:3 E:1 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>

12
test_problems/cathermo/DH_graph_Pitzer/DH_NaCl_Pitzer.xml
View file

@ -50,7 +50,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
</phase>
<speciesData id="species_waterSolution">
@ -72,7 +72,7 @@
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
@ -92,7 +92,7 @@
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -112,7 +112,7 @@
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -132,7 +132,7 @@
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -220,7 +220,7 @@
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<atomArray> Si:1 O:4 H:3 E:1 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>

12
test_problems/cathermo/DH_graph_acommon/DH_NaCl_acommon.xml
View file

@ -40,7 +40,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E 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-
@ -69,7 +69,7 @@
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
@ -89,7 +89,7 @@
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -109,7 +109,7 @@
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -129,7 +129,7 @@
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -236,7 +236,7 @@
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<atomArray> Si:1 O:4 H:3 E:1 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>

4
test_problems/cathermo/DH_graph_acommon/runtest
View file

@ -31,9 +31,9 @@ retnStat=$?
diff DH_NaCl_acommon.csv DH_NaCl_acommon_blessed.csv > output.txt
zres=$?
if test "$zres" = "0" -a "$retnStat" = "0"; then
echo "successful diff comparison on $prog acommon test"
echo "successful diff comparison on $prog _acommon test"
else
echo "unsuccessful diff comparison on $prog acommon test"
echo "unsuccessful diff comparison on $prog _acommon test"
echo "FAILED" > csvCode.txt
temp_success="0"
fi

12
test_problems/cathermo/DH_graph_bdotak/DH_NaCl_bdotak.xml
View file

@ -40,7 +40,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E 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-
@ -69,7 +69,7 @@
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
@ -89,7 +89,7 @@
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -109,7 +109,7 @@
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -129,7 +129,7 @@
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -236,7 +236,7 @@
</species>
<species name="H3SiO4-">
<atomArray> Si:1 O:4 H:3 </atomArray>
<atomArray> Si:1 O:4 H:3 E:1 </atomArray>
<charge> -1 </charge>
<stoichIsMods> -1.0 </stoichIsMods>
<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>

10
test_problems/cathermo/HMW_graph_CpvT/HMW_NaCl_sp1977_alt.xml
View file

@ -93,7 +93,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
@ -129,7 +129,7 @@
<!-- Na+ rework. Differences in the delta_G0 reaction
for salt formation were dumped into this polynomial.
-->
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
@ -162,7 +162,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
@ -189,7 +189,7 @@
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -219,7 +219,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume

10
test_problems/cathermo/HMW_graph_GvI/HMW_NaCl.xml
View file

@ -86,7 +86,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
@ -129,7 +129,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
@ -162,7 +162,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
@ -189,7 +189,7 @@
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -219,7 +219,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume

12
test_problems/cathermo/HMW_graph_GvT/HMW_NaCl_sp1977_alt.xml
View file

@ -93,7 +93,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
@ -115,7 +115,7 @@
</floatArray>
</NASA>
</thermo>
<standardState model="waterPDSS">
<standardState model="waterIAPWS">
<!--
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. However,
@ -129,7 +129,7 @@
<!-- Na+ rework. Differences in the delta_G0 reaction
for salt formation were dumped into this polynomial.
-->
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
@ -162,7 +162,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
@ -189,7 +189,7 @@
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -219,7 +219,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume

12
test_problems/cathermo/HMW_graph_HvT/HMW_NaCl_sp1977_alt.xml
View file

@ -93,7 +93,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
@ -115,7 +115,7 @@
</floatArray>
</NASA>
</thermo>
<standardState model="waterPDSS">
<standardState model="waterIAPWS">
<!--
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. However,
@ -129,7 +129,7 @@
<!-- Na+ rework. Differences in the delta_G0 reaction
for salt formation were dumped into this polynomial.
-->
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
@ -162,7 +162,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
@ -189,7 +189,7 @@
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -219,7 +219,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume

12
test_problems/cathermo/HMW_graph_VvT/HMW_NaCl_sp1977_alt.xml
View file

@ -93,7 +93,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
@ -115,7 +115,7 @@
</floatArray>
</NASA>
</thermo>
<standardState model="waterPDSS">
<standardState model="waterIAPWS">
<!--
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. However,
@ -129,7 +129,7 @@
<!-- Na+ rework. Differences in the delta_G0 reaction
for salt formation were dumped into this polynomial.
-->
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
@ -162,7 +162,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
@ -189,7 +189,7 @@
The H+ standard state is set to zeroes by convention. This
includes it's contribution to the molar volume of solution.
-->
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 0.0 </molarVolume>
@ -219,7 +219,7 @@
Notes: the order of the polynomials can be decreased by
dropping terms from the complete Shomate poly.
-->
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<!-- OH- (aq) molar volume

10
test_problems/cathermo/HMW_test_1/HMW_NaCl.xml
View file

@ -76,7 +76,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
</phase>
<speciesData id="species_waterSolution">
@ -97,7 +97,7 @@
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
@ -117,7 +117,7 @@
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -137,7 +137,7 @@
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -157,7 +157,7 @@
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>

10
test_problems/cathermo/HMW_test_3/HMW_NaCl_tc.xml
View file

@ -84,7 +84,7 @@
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
</phase>
<speciesData id="species_waterSolution">
@ -105,7 +105,7 @@
</species>
<species name="Na+">
<atomArray> Na:1 </atomArray>
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo>
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
@ -125,7 +125,7 @@
</species>
<species name="Cl-">
<atomArray> Cl:1 </atomArray>
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -145,7 +145,7 @@
</species>
<species name="H+">
<atomArray> H:1 </atomArray>
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>
@ -165,7 +165,7 @@
</species>
<species name="OH-">
<atomArray> O:1 H:1 </atomArray>
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<standardState model="constant_incompressible">
<molarVolume> 1.3 </molarVolume>