Tao, H;
Chen, G;
Lian, C;
Liu, H;
Coppens, M;
(2022)
Multiscale modelling of ion transport in porous electrodes.
AIChE Journal
, 68
(4)
, Article e17571. 10.1002/aic.17571.
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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.
| Type: | Article |
|---|---|
| Title: | Multiscale modelling of ion transport in porous electrodes |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/aic.17571 |
| Publisher version: | https://doi.org/10.1002/aic.17571 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | effective medium approximation, ion transport, molecular dynamics simulations, pore connectivity, pore-size distribution |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10142243 |
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