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Equations of state

The key data structure in FeOs is the EquationOfState class that contains all implemented equations of state. The State and PhaseEquilibrium objects are used to define thermodynamic conditions and -- once created -- can be used to compute properties.

The EquationOfState class

Residual Helmholtz energy models

.. currentmodule:: feos

.. autosummary::
    EquationOfState.pcsaft
    EquationOfState.epcsaft
    EquationOfState.gc_pcsaft
    EquationOfState.peng_robinson
    EquationOfState.pets
    EquationOfState.uvtheory
    EquationOfState.saftvrmie
    EquationOfState.saftvrqmie

Ideal gas models


.. autosummary::
    EquationOfState.dippr
    EquationOfState.joback

Example: Combine a DIPPR ideal gas model with PC-SAFT

import feos

pc_saft_parameters = feos.Parameters.from_json(
    ['methane', 'ethane'], 
    'pc_saft_parameters.json'
)
dippr_parameters = feos.Parameters.from_json(
    ['methane', 'ethane'], 
    'dippr_parameters.json'
)
eos = feos.EquationOfState.pcsaft(pc_saft_parameters).dippr(dippr_parameters)

Example: Combine the ideal gas model of Joback & Reid with PC-SAFT

import feos

pc_saft_parameters = feos.Parameters.from_json_smiles(
    ['CCC', 'CCCC'],
    'smarts.json',
    'pcsaft_group_parameters.json'
)
joback_parameters = feos.Parameters.from_json_smiles(
    ['CCC', 'CCCC'],
    'smarts.json',
    'joback_parameters.json'
)
eos = feos.EquationOfState.pcsaft(pc_saft_parameters).joback(joback_parameters)

Models defined in Python

.. currentmodule:: feos

.. autosummary::
    EquationOfState.python_residual
    EquationOfState.python_ideal_gas

Data types

.. currentmodule:: feos

.. autosummary::
    :toctree: generated/
    
    EquationOfState
    Contributions
    Verbosity
    State
    StateVec
    PhaseEquilibrium
    PhaseDiagram