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: $\mathrm{mol}/(\mathrm{kJ}\cdot \mathrm{\AA }\cdot \mathrm{ps})$.

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: ${\mathrm{C}}^2/(\mathrm{kJ}\cdot \mathrm{\AA }\cdot \mathrm{ps})$.

To SI unit: $1\times {10}^{19}\mathrm{S}/\mathrm{m}$.