DOI: 10.1073/PNAS.2005847117
论文题名: Dielectric response with short-ranged electrostatics
作者: Cox S.J.
刊名: Proceedings of the National Academy of Sciences of the United States of America
ISSN: 0027-8424
出版年: 2020
卷: 117, 期: 33 起始页码: 19746
结束页码: 19752
语种: 英语
英文关键词: Confined fluids
; Dielectric response
; Electrostatic interactions
; Liquid water
; Local molecular field theory
Scopus关键词: solvent
; water
; Article
; dielectric constant
; electric activity
; liquid
; local molecular field theory
; mathematical computing
; molecular interaction
; molecular model
; priority journal
; solvation
; static electricity
; theory
英文摘要: The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic boundary conditions commonly used in molecular simulations. In this article, the dielectric properties of a water model whose intermolecular electrostatic interactions are entirely short-ranged are investigated. This is done within the framework of local molecular-field theory (LMFT), which provides a well-controlled mean-field treatment of longranged electrostatics. This short-ranged model gives a remarkably good performance on a number of counts, and its apparent shortcomings are readily accounted for. These results not only lend support to LMFT as an approach for understanding solvation behavior, but also are relevant to those developing interaction potentials based on local descriptions of liquid structure. © 2020 National Academy of Sciences. All rights reserved. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/163418
Appears in Collections: 气候变化与战略
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作者单位: Cox, S.J., Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, United Kingdom
Recommended Citation:
Cox S.J.. Dielectric response with short-ranged electrostatics[J]. Proceedings of the National Academy of Sciences of the United States of America,2020-01-01,117(33)