calculate_conductivity

mdhelper.analysis.transport.calculate_conductivity(L_ij: ndarray[float], z: ndarray[float], *, reduced: bool = False) → ndarray[float]

Calculates the ionic conductivity \(\kappa\) 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: \((N_\mathrm{g},)\).

reducedbool, keyword-only, default: False

Specifies whether the data is in reduced units.

Returns:

kappasnumpy.ndarray

Conductivities \(\kappa\) for the \(N_\mathrm{b}\) trajectory blocks.

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

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

To SI unit: \(1\times10^{19}\,\mathrm{S}/\mathrm{m}\).