[Published online Journal of Computer Chemistry, Japan Vol.17, 122-123, by J-STAGE]
<Title:> 双安定性ロタキサンのスイッチングシミュレーション
<Author(s):> 林 慶浩, 大木 竜勝, 檜脇 悠輔, 川内 進
<Corresponding author E-Mill:> skawauch(at)polymer.titech.ac.jp
<Abstract:> Molecular dynamics simulation was performed on the switching behavior of bistable rotaxane having two interaction points on axial components. The switching behavior was reproduced in the case of the rotaxane composed of amine-ester type axial and DB24C8 crown ether ring. In this system, switching was completed in subnano seconds. It is suggested that DB24C8 is more suitable for switching as a ring component than 24C8, which is analog of DB24C8 having no benzene rings.
<Keywords:> ロタキサン, シャトリング, 分子スイッチ, MDシミュレーション
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0025/_article/-char/ja/
