文献类型：期刊文献

英文题名：Solvent-evolution-coupled single ion diffusion into charged nanopores

作者：Li, Yu[1,2,3];Gao, Qingwei[1,2,3];Xu, Xiaofei[1,2,3];Li, Ping[1,2];Zhao, Shuangliang[1,2,4,5]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Shanghai Key Lab Multiphase Mat Chem Engn, Shanghai 200237, Peoples R China;[4]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc Int, Nanning 530004, Peoples R China;[5]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

年份：2022

卷号：362

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20222812347280);WOS:【SCI-EXPANDED(收录号:WOS:000829287500002)】；

基金：Acknowledgments This work is supported by National Natural Science Foundation of China (Nos. 21978079, 21878078 and 22178072) , and the Guangxi Science and Technology Base and Talent Project (AD21220017) .

语种：英文

外文关键词：Nanopore; Ion diffusion dynamics; Polar solvent; Solvent force; Dynamical molecular density functional  theory

摘要：Herein the structural evolution of polar solvent coupled with single ion diffusion into charged nanopores is explored. The solvent dynamics is described with the dynamical molecular density functional theory while the solute ion diffusion is governed by Newton's equation of motion. This multiscale approach enables us to analyze the ion diffusion ability and selectivity under the conditions of different pore sizes and surface wettability. We find that the solvent force resulting from the inhomogeneous solvent struc-ture plays an important role in modulating ion diffusion. When the pore size is specified, the solvophobic pore surface reduces the solvent resistance force, hence promoting ion diffusion. To enhance ion separa-tion, however, a small nanopore with solvophilic pore surface should be chosen. The analysis on the ion -evoked current shows that the ion diffusion ability competes with the ion selectivity and large ion diffu-sion leads to low ion selectivity, and vice versa. This work unravels the underlying mechanism of solvent -evolution-coupled ion diffusion into charged nanopores and provides guidance towards the promotion of ion diffusion and selectivity efficiency.(c) 2022 Elsevier B.V. All rights reserved.