論文

査読有り 筆頭著者
2016年

Effective fragment potential version 2 - Molecular dynamics (EFP2-MD) simulation for investigating solution structures of ionic liquids

Chemistry Letters
  • Nahoko Kuroki
  • ,
  • Hirotoshi Mori

45
8
開始ページ
1009
終了ページ
1011
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1246/cl.160366
出版者・発行元
Chemical Society of Japan

Radial distribution functions (RDFs) of imidazolium-based ionic liquids were evaluated by adopting effective fragment potential version 2 - molecular dynamics simulation (EFP2-MD), whose force fields were defined by a set of simple ab initio quantum chemical calculations for each ionic fragment. It was found that EFP2-MD could reproduce RDFs of ion pairs much faster than ab initio MD without losing chemical accuracy. This means that EFP2-MD has a potential to predict and design thermodynamic properties of novel ionic liquids.

リンク情報
DOI
https://doi.org/10.1246/cl.160366
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000381541700055&DestApp=WOS_CPL
URL
https://www.jstage.jst.go.jp/article/cl/advpub/0/advpub_160366/_pdf
ID情報
  • DOI : 10.1246/cl.160366
  • ISSN : 1348-0715
  • ISSN : 0366-7022
  • eISSN : 1348-0715
  • ORCIDのPut Code : 46980195
  • SCOPUS ID : 85011966101
  • Web of Science ID : WOS:000381541700055

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