文献类型：期刊文献

英文题名：Solvation dynamics in simple fluids: Effect of solute size and potential

作者：Li, Yu[1,2];Zhao, Teng[1,2];Qing, Leying[1,2];Yu, Hongping[1,2];Xu, Xiaofei[1,2];Li, Ping[1,2];Zhao, Shuangliang[1,2,3,4]

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]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc In, Nanning 530004, Peoples R China;[4]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

年份：2021

卷号：232

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20205209685866);WOS:【SCI-EXPANDED(收录号:WOS:000608126700001)】；

基金：This work is supported by National Natural Science Foundation of China (Nos. 91934302, U1707602 and 21878078) and the Dean Project of Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology.

语种：英文

外文关键词：Solvation dynamics; Solvation response function; Dynamical density functional theory; Solvation time; Non-equilibrium

摘要：While solvation dynamics plays an important role in many processes, most available studies focus on the solvent response to the variations of charge distribution on dissolved solute, and the solvent response to the structural and geometrical variations of solute is rarely explored. Herein, by using dynamical density functional theory, we study the solvation dynamics of simple solvent in response to the variations of solute size and potential strength. We find that increasing solute size causes opposite effect of increasing its potential strength on solvation time. On the solvent structure, varying solute's potential strength brings a long-range yet weak influence while changing solute size generates a short-range yet strong effect, and therefore the penalty in solvent free energy is generally dominated by the change in solute's potential strength while the variations of coordination number and solvation shell radius are dominated by the change in solute size. This work unravels the nonpolar solvation dynamics in response to the variation of solute geometry, and casts helpful insights on the design and control of solvation-dynamics related applications in molecular engineering. (C) 2020 Elsevier Ltd. All rights reserved.