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NEWS.md

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v0.6.3

New Features

  • New Activity model: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction(HANNA). requires the loading of the auxiliary package ClapeyronHANNA.
  • New ideal model: PPDS correlations (PPDSIdeal)
  • New Function: reference_chemical_potential, to calculate the reference chemical potential used in activity coefficient calculations
  • New Functions: activity and aqueous_activity. both functions use the ability to change reference chemical potentials.
  • New Functions: spinodal_pressure and spinodal_temperature.
  • New function: split_model_binaries, that returns a list of all binary combinations of an n-component model.
  • New Saturation Method: CritExtrapolation, that calculates saturation volumes and pressures via extrapolation from the critical point.
  • lb_volume now has a three-arg version: lb_volume(model,T,z).
  • p_scale is now defined in terms of T_scale and lb_volume.
  • Stability improvements for bubble/dew calculations.
  • Speed improvements for single and multicomponent equilibria.
  • Association solver is now faster for small association matrices.
  • New association mixing rule: Mie-15 (:mie15,:dufal)
  • Michelsen TP-Flash: in case of valid K values but single phase rachford-rice, the procedure will assume bubble or dew point as a first iteration.
  • Joback: new submodule: JobackGC that provides all available properties using the joback correlations.
  • SAFT-VR-Mie: speed improvements for calculation of association strengths.
  • Cubics: Better initial point for single component saturation calculations.
  • split_model now works for ClapeyronParam,Symbol,Number,AbstractString,Tuple,Missing and Nothing. before those could only be splitted if inside an EoSModel.
  • StructGroupParam is deprecated, GroupParam has all the functionality of StructGroupParam.

Bug fixes

  • SAFTgammaMie fixes.
  • SingleFluid has improved initial points for liquid volume evaluation.
  • miscelaneous database improvements.
  • second_virial_coefficient for cubics was ignoring the translation.
  • improvements to the initial point of SingleFluid.