calculate_conductivity

mdcraft.analysis.transport.calculate_conductivity(L_ij: ndarray[float], charges: 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 \(L_{ij}\).

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: \(\mathrm{e}\).

reducedbool, keyword-only, default: False

Specifies whether the data is in reduced units.

Returns:

kappanumpy.ndarray

Conductivity \(\kappa\).

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

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

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