calculate_transference_numbers

mdcraft.analysis.transport.calculate_transference_numbers(L_ij: ndarray[float], charges: ndarray[float]) → ndarray[float]

Calculates the transference number \(t_i\) 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: \(\mathrm{e}\).

Returns:

tsnumpy.ndarray

Transference numbers \(t_i\) of the atoms or centers of mass in each species \(i\).

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