calculate_electrophoretic_mobilities

mdcraft.analysis.transport.calculate_electrophoretic_mobilities(L_ij: ndarray[float], charges: ndarray[float], rhos: ndarray[float], *, reduced: bool = False) → ndarray[float]

Calculates the electrophoretic mobility \(\mu_i\) of each species using the Onsager transport coefficients \(L_{ij}\).

Parameters:

L_ijnumpy.ndarray

Onsager transport coefficients \(L_{ij}\).

Shape: \((N_\mathrm{blocks},\,N_\mathrm{groups},\, N_\mathrm{groups})\).

Reference unit: \(\mathrm{mol/(kJ\cdotÅ\cdot ps)}\).

chargesarray-like

Charges \(q_i\) shared by all atoms or centers of mass in each species \(i\).

Shape: \((N_\mathrm{groups},)\).

Reference unit: \(\mathrm{e}\).

rhosarray-like

Number densities \(n_i\) of the atoms or centers of mass in each species \(i\).

Shape: \((N_\mathrm{groups},)\).

Reference unit: \(\mathrm{Å}^{-3}\).

reducedbool, keyword-only, default: False

Specifies whether the data is in reduced units.

Returns:

musnumpy.ndarray

Electrophoretic mobilities \(\mu_i\) of the atoms or centers of mass in each species \(i\).

Shape: \((N_\mathrm{blocks},\,N_\mathrm{groups})\).

Reference unit: \(\mathrm{Å^2\cdot C/(kJ\cdot ps)}\).

To SI unit: \(1\times 10^{-11}\,\mathrm{m^2/(V\cdot s)\).