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NEWS.md

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v0.5.10

New Features

  • Association models don't allocate anymore in the case of a single association site pair.
  • saturation_pressure(model,T) (ChemPotVSaturation,IsoFugacitySaturation) does not allocate if the calculation does not require a critical point calculation. Note that the function can still allocate if the EoS model itself allocates. the same optimizations were applied to saturation_temperature (AntoineSaturation,ClapeyronSaturation), sublimation_pressure and melting_pressure.
  • Bulk properties now accept a vol0 initial point for the volume solver.
  • SAFT-VR-Mie uses a divided approach for calculating d: if θ = ℂ*ϵᵢ/T > 1, then it uses a 10-point gauss-laguerre integrator. Otherwise, the Assen method of finding a cut point and integrating the rest is used. A description of the method is found here: https://teqp.readthedocs.io/en/latest/models/SAFT-VR-Mie.html. the cut allows for better accuracy at higher reduced temperatures.

Bug fixes

  • Peng-Robinson now uses more accurate Ωa and Ωb values
  • CPA/sCPA now uses SI units as input.