extended_combining_rules_analytical

mapsci.multipole_mie_combining_rules.extended_combining_rules_analytical

extended_combining_rules_analytical(bead_library, temperature, shape_factor_scale=False, distance_opts={}, polarizability_opts={})[source]

Calculate and output the cross-interaction energy parameter for the provided dictionary of beads utilizing the Mie potential, using the Analytical (i.e. integral) method

Parameters

  • bead_library (dict) – Dictionary of dictionaries with Mie and multipole parameters for each bead in the desired system.

    • epsilon (float) [K] Energy parameter scaled by Boltzmann constant

    • sigma (float) [Å] Size parameter

    • lambdar (float) Repulsive exponent

    • lambdaa (float) Attractive exponent

    • polarizability (float) [\(Å^3\)] This quantity is used as a free parameter in combining rule

    • charge (float) [-] Charge of bead fragment in elementary charges

    • dipole (float) [Debye] Dipole moment of bead fragment

    • quadrupole (float) [Debye*Å] Quadrupole moment of bead fragment

    • ionization_energy (float) [kcal/mol] Ionization energy of bead fragment

  • temperature (float) – The temperature in [K] of the system

  • shape_factor_scale (bool, Optional, default=False) – Scale energy parameter based on shape factor epsilon*Si*Sj

  • distance_opts (dict, Optional, default={}) – Optional keywords for creating r array used for calculation or fitting

  • polarizability_opts (dict, Optional, default={}) – Dictionary of keyword arguments used in calc_polarizability()

Returns

  • cross_dict (dict) – Dictionary with epsilon value for cross interaction between given beads.

  • summary (dict) – Dictionary of bead types and details of their interactions with each of the other bead types. For each pair a dictionary entry is present for:

    • epsilon_saft (float) cross interaction with SAFT combining rules

    • kij_saft (float) binary interaction parameter for the energy parameter with SAFT combining rules

    • epsilon (float) cross interaction from multipole analytical solution

    • kij (float) binary interaction parameter from multipole analytical solution

    • lambdar (float) repulsive exponent from SAFT combining rules

    • lambdaa (float) attractive exponent from SAFT combining rules

    • polarizability_* (float) polarizabilities for the two beads