initiate_assoc_matrices

despasito.equations_of_state.saft.Aassoc.initiate_assoc_matrices

initiate_assoc_matrices(beads, bead_library, molecular_composition)[source]

Generate matrices used for association site calculations.

Compute epsilonHB (interaction energy for association term), Kklab (association interaction bonding volume, and nk (number of sites )

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:

    • Nk*: Optional, The number of sites of from list sitenames. Asterisk

    represents string from sitenames.

  • molecular_composition (numpy.ndarray) – \(\nu_{i,k}/k_B\). Array of number of components by number of bead types. Defines the number of each type of group in each component.

Returns:

  • sitenames (list) – This list shows the names of the various association types found

  • nk (numpy.ndarray) – A matrix of (Nbeads x Nsites) Contains for each bead the number of each type of site

  • flag_assoc (bool) – If True, this flag indicates that association sites play a role in this system.