Molecular interactions between pentacene and imidazolium ionic liquids: A molecular dynamics study

Ida Bagus Hendra Prastiawan, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Shingo Maruyama, Yuji Matsumoto, Momoji Kubo

研究成果: Article査読

1 被引用数 (Scopus)

抄録

The structural and energetic aspects of pentacene solvation in several imidazolium ionic liquids was studied by molecular dynamics simulations. The simulations revealed that the first solvation shell consists predominantly of cations and that the cationanion interactions are stronger than the pentaceneion interactions. Our results suggest that ionic liquids consisting of a long-alkyl-chain cation and a relatively less symmetric anion are expected to absorb more pentacene, owing to a weak cationanion interaction and a high total free volume.

本文言語English
ページ(範囲)1154-1157
ページ数4
ジャーナルChemistry Letters
47
9
DOI
出版ステータスPublished - 2018

ASJC Scopus subject areas

  • Chemistry(all)

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