extended_combining_rules_fitting¶
mapsci.multipole_mie_combining_rules.extended_combining_rules_fitting
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extended_combining_rules_fitting
(bead_library, temperature, shape_factor_scale=False, distance_opts={}, polarizability_opts={})[source]¶ Calculate and output the cross-interaction parameters for the provided dictionary of beads utilizing the Mie potential.
- 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 for the 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 curve fit
kij (float) binary interaction parameter from multipole curve fit
lambdar (float) repulsive exponent from multipole curve fit
lambdaa (float) attractive exponent from multipole curve fit
polarizability_* (float) polarizabilities for the two beads