Fix consistency issues with SurfPhase and RedlichKisterVPSSTP #1449
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Derivatives of the activity coefficients were being calculated incorrectly, leading to bad values for enthalpies, entropies, and specific heat capacities. Partially resolves Cantera#1320
Partially resolves Cantera#1320
The terms involving d(log(gamma))/dT and d^2(log(gamma))/dT cancel out, so there's not reason to calculate them.
Test phase with non-zero excess entropy, and with multiple interactions defined.
Codecov Report
@@ Coverage Diff @@
## main #1449 +/- ##
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Coverage 70.94% 70.94%
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Files 369 369
Lines 55259 55262 +3
Branches 18207 18213 +6
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+ Hits 39201 39207 +6
+ Misses 13593 13591 -2
+ Partials 2465 2464 -1
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PDSS_ConstVol now converts 'density' and 'molar-density' fields from the 'equation-of-state' field, making it consistent with other phases that support these options.
ischoegl
approved these changes
Mar 4, 2023
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@speth ... thanks for the bug fixes. As in #1442, these changes are covered by unit tests, so I am approving (the plots further illustrate that things work as expected).
As an aside, one comment I have about consistency checks is that it may be worthwhile separating them from the test-thermo gtest runner, as the volume of output makes it hard to check on other thermo tests.
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Changes proposed in this pull request
SurfPhase::partialMolarEntropiesto include concentration termSurfPhase::getChemPotentialsto avoid returninginfRedlichKisterVPSSTPRedlichKisterVPSSTPthat includes "excess entropy" terms and more than just a binary solution.RedlichKisterVPSSTPdensityandmolar-densityoptions inequation-of-statefields for phases that usePDSS_ConstVol.If applicable, fill in the issue number this pull request is fixing
Fixes #1313
Fixes #1314
Fixes #1320
If applicable, provide an example illustrating new features this pull request is introducing
Plots corresponding to those in #1320 with updated results:
Checklist
scons build&scons test) and unit tests address code coverage