calculate_transference_number

mdhelper.analysis.transport.calculate_transference_number(L_ij: ndarray[float], z: 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 \(L_{ij}\) for the atoms or residues in the \(N_\mathrm{g}\) groups and \(N_\mathrm{b}\) trajectory blocks.

Shape: \((N_\mathrm{b},\,N_\mathrm{g},\,N_\mathrm{g})\).

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

zarray-like

Charge numbers \(z_i\) of the atoms or residues in the \(N_\mathrm{g}\) groups.

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

Returns:

tsnumpy.ndarray

Transference numbers \(t_i\) for the atoms or residues in the \(N_\mathrm{g}\) groups and \(N_\mathrm{b}\) trajectory blocks.

Shape: \((N_\mathrm{b},\,N_\mathrm{g})\).