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| DOI | 10.1073/PNAS.2005847117 |
| Dielectric response with short-ranged electrostatics | |
| Cox S.J. | |
| 发表日期 | 2020 |
| ISSN | 0027-8424 |
| 起始页码 | 19746 |
| 结束页码 | 19752 |
| 卷号 | 117期号:33 |
| 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. |
| 英文关键词 | Confined fluids; Dielectric response; Electrostatic interactions; Liquid water; Local molecular field theory |
| 语种 | 英语 |
| 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 |
| 来源期刊 | Proceedings of the National Academy of Sciences of the United States of America
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| 文献类型 | 期刊论文 |
| 条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/160245 |
| 作者单位 | Cox, S.J., Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, United Kingdom |
| 推荐引用方式 GB/T 7714 | Cox S.J.. Dielectric response with short-ranged electrostatics[J],2020,117(33). |
| APA | Cox S.J..(2020).Dielectric response with short-ranged electrostatics.Proceedings of the National Academy of Sciences of the United States of America,117(33). |
| MLA | Cox S.J.."Dielectric response with short-ranged electrostatics".Proceedings of the National Academy of Sciences of the United States of America 117.33(2020). |
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