Multiscale modeling of ion transport in porous electrodes

Ion transport through nanoporous materials is of fundamental importance for the design and development of filtration membranes, electrocatalysts, and electrochemical devices. Recent experiments have shown that ion transport across porous materials is substantially different from that in individual pores. Here, we report a new theoretical framework for ion transport in porous materials by combining molecular dynamics (MD) simulations at nanopore levels with the effective medium approximation to include pore network properties. The ion transport is enhanced with the combination of strong confinement and dominating surface properties at the nanoscale. We find that the overlap of electric double layers and ion-water interaction have significant effects on the ionic distribution, flux, and conductance of electrolytes. We further evaluate the gap between individual nanopores and complex pore networks, focusing on pore size distribution and pore connectivity. This article highlights unique mechanisms of ion transport in porous materials important for practical applications.

Automated summary

This article presents a new theoretical framework for ion transport in nanoporous materials, combining molecular dynamics simulations with the effective medium approximation. It highlights the enhanced ion transport through strong confinement and dominant surface properties at the nanoscale, and the significant effects of electric double layer overlap and ion-water interaction on ion distribution, flux, and conductance of electrolytes.