Pytherm

Contents

• What is Pytherm?
• Current features
• Getting Started
• Documentation
• Roadmap

What is Pytherm?

Pytherm is an open-source scientific Python package for thermodynamic modeling.

Library include ready to use functions for VLE and LLE modeling. Modeling can be provided by different built-in EOS and activity models with user-friendly interfaces.

Current features

• Activity models:
  • UNIFAC and Modified UNIFAC (6 parameters sets)
  • UNIQUAC
  • PITZER (full form)
  • Specific ion Interaction
• EOS models:
  • PSRK
• Calculations:
  • Solubility in 2 and 3 component systems
  • LLE for non-electrolyte systems
  • VLE using EOS
  • Multicomponent equilibrium calculations using PITZER ans SIT models

Getting Started

Example of activity coefficient calculations using UNIFAC:

import pytherm.activity.unifac as uf
subs = {
    "n-hexane": "2*CH3 4*CH2",
    "butanone-2": "1*CH3 1*CH2 1*CH3CO",
}
system = {
    'n-hexane': 0.5,
    'butanone-2': 0.5,
}

substances = uf.datasets.SubstancesUNIFAC()
substances.get_from_dict(subs)

am = uf.Unifac(dataset=uf.datasets.DOR, substances=substances)
print(am.get_y(system=system, T=298))

Some more examples of use can be found in /examples

Documentation

Unfortunately at the moment the documentation is broken.

https://pytherm.readthedocs.io/en/latest/index.html

Roadmap

Future features:

• Activity models:
  • COSMO-SAC
  • NRTL
  • Regular solution
  • LIFAC
  • LIQUAC
• Calculations:
  • Convex hull analysis for phase equilibrium