pytherm.activity.db.unifac.parameters.vle module

VLE parameters set for UNIFAC from Published DDB parameters,

pytherm.activity.db.unifac.parameters.vle.VLE

Class for UNIFAC parameters processing

Res parameters are stored as dict[‘res’][i][j]. Comb parameters are stored as dict[‘comb’][‘name’]: Group

Examples

>>> t1 = [
...    [1, 'CH3', 0.9011, 0.848],
...    [1, 'CH2', 0.6744, 0.54],
...    [1, 'CH', 0.4469, 0.228],
...    [1, 'C', 0.2195, 0.0],
...    [3, 'ACH', 0.5313, 0.4],
...    [3, 'AC', 0.3652, 0.12],
... ]
>>> t2 = [
...    [1, 3, 61.13, 0.0, 0.0],
...    [3, 1, -11.12, 0.0, 0.0]
>>> VLE = ParametersUNIFAC("VLE")
>>> VLE.set_type("classic")
>>> VLE.set_comb(t1)
>>> VLE.set_res(t2)