calc_bonding_volume

despasito.equations_of_state.saft.Aassoc.calc_bonding_volume

calc_bonding_volume(rc_klab, dij_bar, rd_klab=None, reduction_ratio=0.25)[source]

Calculate the association site bonding volume matrix

Dimensions of (ncomp, ncomp, nbeads, nbeads, nsite, nsite)

Parameters:

  • rc_klab (numpy.ndarray) – This matrix of cutoff distances for association sites for each site type in each group type

  • dij_bar (numpy.ndarray) – Component averaged hard sphere diameter

  • rd_klab (numpy.ndarray, Optional, default=None) – Position of association site in each group (nbead, nbead, nsite, nsite)

  • reduction_ratio (float, Optional, default=0.25) – Reduced distance of the sites from the center of the sphere of interaction. This value is used when site position, rd_klab is not defined for that site-site interaction.

Returns:

Kijklab – Matrix of binding volumes

Return type:

numpy.ndarray