sarkas.tools.transport.TransportCoefficients.interdiffusion#

TransportCoefficients.interdiffusion(observable, plot=True, display_plot=False)[source]#

Calculate the transport coefficient from the Green-Kubo formula

\[D_{\alpha} = \frac{1}{3Nx_1x_2} \int_0^\tau dt \langle \mathbf {J}_{\alpha}(0) \cdot \mathbf {J}_{\alpha}(t) \rangle,\]

where \(x_{1,2}\) are the concentration of the two species and \(\mathbf {J}_{\alpha}(t)\) is the diffusion current calculated by the sarkas.tools.observables.DiffusionFlux class.

Data is retrievable at interdiffusion_df and interdiffusion_df_slices.

Parameters

  • observable (sarkas.tools.observables.DiffusionFlux) – Observable object containing the ACF whose time integral leads to the interdiffusion coefficient.

  • plot (bool, optional) – Flag for making the dual plot of the ACF and transport coefficient. Default = True.

  • display_plot (bool, optional) – Flag for displaying the plot if using the IPython. Default = False