2016年
Effective fragment potential version 2 - Molecular dynamics (EFP2-MD) simulation for investigating solution structures of ionic liquids
Chemistry Letters
- ,
- 巻
- 45
- 号
- 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
- 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