Caleb’s Bell Thermo

to_thermo module.

to_thermo(mol_subgroups: dict, model: GibbsModel) → dict

Obtain the subgroups dictionary to the Caleb Bell’s Thermo library.

Thermo: https://github.com/CalebBell/thermo

Parameters:

• mol_subgroups (dict) – ugropy subgroups.

• model (GibbsModel) – Gibbs excess FragmentationModel (unifac or psrk).

Returns:

Thermo fragmentation subgroups.

Return type:

dict