Multiscale modeling of ion transport in porous electrodes |
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| Authors: | Haolan Tao Gong Chen Cheng Lian Honglai Liu Marc-Olivier Coppens |
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| Affiliation: | 1. State Key Laboratory of Chemical Engineering and Shanghai Engineering Research Center of Hierarchical Nanomaterials, School of Chemical Engineering, East China University of Science and Technology, Shanghai, China;2. Technology and Process Development (TPD), WuXi Biologics, Shanghai, China;3. Centre for Nature Inspired Engineering, and Department of Chemical Engineering, University College London, London, UK |
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| Abstract: | 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. |
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| Keywords: | effective medium approximation ion transport molecular dynamics simulations pore connectivity pore-size distribution |
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