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Fix Redlich-Kwong equilibrium calculations #898

Merged
merged 3 commits into from
Jul 10, 2020
Merged

Fix Redlich-Kwong equilibrium calculations #898

merged 3 commits into from
Jul 10, 2020

Commits on Jul 9, 2020

  1. Fix documentation of ThermoPhase::setToEquilState 

    The values passed into this function are the nondimensional (species) chemical
potentials, not the element potentials. The method ChemEquil::setToEquilState
already handles calculation of the chemical potentials from the element
potentials.
    @speth
    speth committed Jul 9, 2020
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  2. [Equil] Fix use of element potential method with IdealSolidSolnPhase 

    The implementation of IdealSolidSolnPhase::setToEquilState incorrectly used
the input array as the element potentials rather than the species chemical
potentials. The modified implementation corresponds to that of the
IdealGasPhase class.

The previous implementation seems to generally have resulted in an exception
being raised, which normally results in falling back to the Gibbs solver,
so this shouldn't have been producing incorrect results.
    @speth
    speth committed Jul 9, 2020
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  3. [Equil] Remove incorrect RedlichKwongMFTP::setToEquilState 

    The inversion of setting the mole fractions based on the chemical potentials
is not obvious for non-ideal phases, and the implementation here based on
an ideal phase leads to incorrect equilibrium solutions.
    @speth
    speth committed Jul 9, 2020
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