transport¶

Transport properties¶

This module contains classes to evaluate the transport properties of fluid systems.

Functions

`calculate_conductivity`	Calculates the ionic conductivity \(\kappa\) using the Onsager transport coefficients \(L_{ij}\).
`calculate_electrophoretic_mobilities`	Calculates the electrophoretic mobility \(\mu_i\) of each species using the Onsager transport coefficients \(L_{ij}\).
`calculate_transference_numbers`	Calculates the transference number \(t_i\) of each species using the Onsager transport coefficients \(L_{ij}\).
`calculate_transport_coefficients`	Fits the mean squared displacements (MSDs) or the analogous cross displacements (CDs) to evaluate the self-diffusion coefficients \(D_i\) and the Onsager transport coefficients \(L_{ij}\) and \(L_{ii}^\mathrm{self}\).
`msd_fft`	Evaluates the mean squared displacements (MSD) or the analogous cross displacements (CD) of positions \(\mathbf{r}_i(t)\) and \(\mathbf{r}_j(t)\) using fast Fourier transforms (FFT).
`msd_shift`	Evaluates the mean squared displacements (MSD) or the analogous cross displacements (CD) of positions \(\mathbf{r}_i(t)\) and \(\mathbf{r}_j(t)\) using the Einstein relation.

Classes

A serial implementation to calculate the Onsager transport coefficients and its related properties.