cross_interaction_from_dict

despasito.equations_of_state.eos_toolbox.cross_interaction_from_dict

cross_interaction_from_dict(beads, bead_library, combining_dict, cross_library={})[source]

Computes matrices of cross interaction parameters defined as the keys in the combining dict parameter are extracted from the bead_library and then the cross library.

Parameters:

  • beads (list[str]) – List of unique bead names used among components

  • bead_library (dict) – A dictionary where bead names are the keys to access EOS self interaction parameters. Those to be calculated are defined by the keys of combining_dict

  • combining_dict (dict) – This dictionary contains those bead parameters that should be placed in a matrix and the combining rules for the cross parameters

  • cross_library (dict, Optional, default={}) – Optional library of bead cross interaction parameters. As many or as few of the desired parameters may be defined for whichever group combinations are desired. If this matrix isn’t provided, the SAFT combining rules are used.

Returns:

output – Dictionary of outputs, with the same keys used in combining dict for the respective interaction matrix

Return type:

dict