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.

中文翻译：

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多孔电极中离子传输的多尺度建模

通过纳米多孔材料的离子传输对于过滤膜、电催化剂和电化学装置的设计和开发至关重要。最近的实验表明，穿过多孔材料的离子传输与单个孔中的离子传输有很大不同。在这里，我们通过将纳米孔水平的分子动力学 (MD) 模拟与包括孔网络特性的有效介质近似相结合，报告了多孔材料中离子传输的新理论框架。离子传输通过在纳米尺度上的强限制和主导表面特性的结合而得到增强。我们发现双电层的重叠和离子-水相互作用对电解质的离子分布、通量和电导有显着影响。我们进一步评估了单个纳米孔和复杂孔网络之间的差距，重点关注孔径分布和孔连通性。本文重点介绍了对实际应用很重要的多孔材料中离子传输的独特机制。