plot_cross_potential_absolute_deviation

mapsci.quick_plots.plot_cross_potential_absolute_deviation

plot_cross_potential_absolute_deviation(beadA, beadB, temperature=None, nondimensional=False, distance_opts={}, polarizability_opts={}, **kwargs)[source]

Plot absolute deviation between Mie and Multipole potentials for a set of beads

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

Parameters

  • beadA (dict) – Dictionary of a bead’s Mie and multipole parameters. Those parameters may be:

    • epsilon (float) Energy parameter 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*angstrom], 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 \(I'=I/(3k_{B}T)\)

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

  • beadB (dict) – Dictionary of a bead’s Mie and multipole parameters. Those parameters may be:

    • epsilon (float) Energy parameter 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*angstrom], 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 \(I'=I/(3k_{B}T)\)

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

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

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

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

  • polarizability_opts (dict, Optional, default={}) – Options used in fit_polarizability() or calc_polarizability(). Used if polarizability isn’t provided for all beads.

  • kwargs – Other keyword arguments to be passed to plot_abs_dev_mie_multipole_potentials()