Implementation of Peng-Robinson EoS (Revised) #1047
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decaluwe
reviewed
Jun 5, 2021
decaluwe
reviewed
Jun 5, 2021
decaluwe
reviewed
Jun 5, 2021
decaluwe
reviewed
Jun 5, 2021
decaluwe
reviewed
Jun 5, 2021
decaluwe
reviewed
Jun 5, 2021
decaluwe
reviewed
Jun 5, 2021
decaluwe
reviewed
Jun 5, 2021
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I'd like to suggest not using the button to accept and commit suggested changes - it really generates a cluttered commit history. |
Codecov Report
@@ Coverage Diff @@
## main #1047 +/- ##
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+ Coverage 73.07% 73.45% +0.38%
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Files 358 362 +4
Lines 46956 47554 +598
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+ Hits 34311 34929 +618
+ Misses 12645 12625 -20
Continue to review full report at Codecov.
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bryanwweber
requested changes
Jul 20, 2021
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Please also add yourself to the |
Co-authored-by: Steven DeCaluwe <[email protected]> Co-authored-by: Ray Speth <[email protected]>
…tureFugacityTP Co-authored-by: Ray Speth <[email protected]> Co-authored-by: Gandhali Kogekar <[email protected]>
Co-authored-by: Gandhali Kogekar <[email protected]>
- Creates CO2-PR phase in test/data/thermo-models.yaml - Creates `PengRobinson_CO2` test in test/thermo/thermoFromYAML.cpp - Fixes minor capitalization typo in PengRobinson:calculateAlpha
Deletes CO2 interaction parameters from co2_PR_example.yaml, such that phase construction in PengRobinson_Test.cpp covers the cirtical property lookup capabilities in PengRobinson::getCoeff. Note that this required changing some of the regression test expected values, as the critical properties don't correspond perfectly with the interaction parameters previously stored in co2_PR_exmple.yaml.
1. g = h- T*s 2. cp = dH/dT at constant pressure using Finite difference method 3. molar enthalpy = \sum x_k h_k
-Temperature input not needed in PengRobinson:calculateAB -Unused variable RT in PengRobinson_Test/totalEnthalpy -Replacing duplicative code with call to calcualteAB
Test that mole-fraction weighted sum of partial molar properties equals the total, and that the identites h_k = u_k - P * v_k and g_k = h_k - T * s_k are satisfied.
Test using a mixture with multiple components, and at a pressure where some non-ideal effects will be present.
The temperatures used to calculate RT were inconsistent with the input temperature values.
is not present in the database.
molar entropies are now evaluated using the equation: hk - t*sk = gk. Also fixed an error in d2aAlpha_DT2 calculation
Co-authored-by: Steven C. DeCaluwe <[email protected]> Simplifying d(aAlpha)/dT function for a multicomponent mixture Co-authored-by: Steven C. DeCaluwe <[email protected]> Using mixing coefficients a_ij instead of sqrt(a_ii*a_jj) Co-authored-by: Steven C. DeCaluwe <[email protected]> Simplifying d2(aAlpha)/dT2 function Co-authored-by: Steven C. DeCaluwe <[email protected]>
avoid confusion with density
… the derivative term for aAlpha was missing in the calculation.
NotImplemented error)
value for CO2 in 'critProperties.xml' file.
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🎉 |
This was referenced Dec 8, 2021
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This is a more cleaned up version of the Peng-Robinson EoS implementation.
(Original PR: #641).