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Equilibrium

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@mvdh7 mvdh7 released this 03 Aug 10:04
v0.4.0
020fe6a
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  • Module dissociation added with functions to evaluate thermodynamic dissociation constants;
  • Module equilibrate added with an equilibrium solver and associated functions;
  • Added blackbox_equilibrate function to demonstrate equilibration procedure;
  • Fixed indexing error in matrix.assemble for the zeta coefficient matrix;
  • Module jfuncs renamed as unsymmetrical;
  • As a general terminology change, the Pitzer model interaction coefficients are now instead referred to as parameters, for better consistency with the published literature. As a consequence:
    • Module coefficients renamed as parameters;
    • Module cflibs renamed as libraries;
    • Class CoefficientLibrary renamed as ParameterLibrary, and its abbreviation cflib to prmlib;
  • Parameter libraries can now be stored in separate script files.
  • Added complete HMW84 parameter library;
  • Added all interaction coefficients to MIAMI parameter library - but its calculation results have not yet been tested;
  • Fixed multiplier error for Cphi values in PM73_TableVI in tables module;
  • Added presumably missing *1e-3 multiplier to Cphi values in all SRRJ87 binary interaction functions;
  • Added meta-analysis functions in meta module.
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