calc_polarizability

mapsci.multipole_mie_combining_rules.calc_polarizability

calc_polarizability(bead_library, temperature=None, distance_opts={}, calculation_method='fit', polarizability_opts={}, nondimensional=False, shape_factor_scale=False)

Calculation of polarizability for beads in the provided library that do not have one calculated. The multipole moments and Mie parameters must be provided for this purpose.

Nondimensional parameters are scaled using the following physical constants: vacuum permittivity, \(\varepsilon_{0}\), Boltzmann constant, \(k_{B}\), and elementary charge, \(e\).

Parameters

• bead_library (dict) – Dictionary of beads and their dictionaries of multipole parameters. Those parameters may be:

  • epsilon (float) Energy parameter scaled by \(k_{B}\) in [K], or nondimensionalized as \(\epsilon'=\epsilon/(3k_{B}T)\)

  • sigma (float) Size parameter in [Å], or nondimensionalized as \(\sigma'=\sigma (4 \pi \varepsilon_{0}) 3k_{B}T e^{-2}\)

  • lambdar (float) Repulsive exponent

  • lambdaa (float) Attractive exponent

  • charge (float) Charge of bead in [e], or nondimensionalized as \(q'=q/e\)

  • dipole (float) Dipole of bead in [Debye], or nondimensionalized as \(\mu'=\mu (4 \pi \varepsilon_{0}) 3k_{B}T e^{-3}\)

  • quadrupole (float) Quadrupole of bead in [Debye*Å], or nondimensionalized as \(Q'=Q (4 \pi \varepsilon_{0})^{2} (3k_{B}T)^{2} e^{-5}\)

  • ionization_energy (float) Ionization_energy of bead in [kcal/mol], or nondimensionalized as \(I'=I/(3k_{B}T)\)

• temperature (float, Optional, default=None) – Temperature in [K] for adding and removing dimensions, if the parameters are nondimensionalized, this value isn’t used.

• distance_opts (dict, Optional, default={}) – Dictionary of keyword arguments for calc_distance_array()

• calculation_method (str, Optional, default=”fit”) – Method of calculating the polarizability, either ‘fit’ or ‘analytical’

• polarizability_opts (dict, Optional, default={}) – Dictionary of keyword arguments for fit_polarizability() or solve_polarizability_integral()

• nondimensional (bool, Optional, default=False) – Indicates whether the given bead library has been nondimensionalized by dict_dimensions()

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

Returns

bead_library – Dictionary of beads and their dictionaries of multipole parameters. The following parameter is added to the original dictionary:

• polarizability (float) Polarizability of bead in [\(Å^3\)] or nondimensionalized as \(\alpha'=\alpha (4 \pi \varepsilon_{0}) 3k_{B}T e^{-6}\), where the dimensionalized version is the polarizability volume

Return type

dict