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

doi:10.1246/cl.180450

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

Tohoku University

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	1154-1157
Number of pages	4
Journal	Chemistry Letters
Volume	47
Issue number	9
DOIs	https://doi.org/10.1246/cl.180450
Publication status	Published - 2018

Keywords

Lonic liquids
Molecular dynamics
Pentacene

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10.1246/cl.180450

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title = "Molecular interactions between pentacene and imidazolium ionic liquids: A molecular dynamics study",

abstract = "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.",

keywords = "Lonic liquids, Molecular dynamics, Pentacene",

author = "Prastiawan, {Ida Bagus Hendra} and Jingxiang Xu and Yusuke Ootani and Yuji Higuchi and Nobuki Ozawa and Shingo Maruyama and Yuji Matsumoto and Momoji Kubo",

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year = "2018",

doi = "10.1246/cl.180450",

language = "English",

volume = "47",

pages = "1154--1157",

journal = "Chemistry Letters",

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TY - JOUR

T1 - Molecular interactions between pentacene and imidazolium ionic liquids

T2 - A molecular dynamics study

AU - Prastiawan, Ida Bagus Hendra

AU - Xu, Jingxiang

AU - Ootani, Yusuke

AU - Higuchi, Yuji

AU - Ozawa, Nobuki

AU - Maruyama, Shingo

AU - Matsumoto, Yuji

AU - Kubo, Momoji

N1 - Funding Information: This work was supported by funding from the Exploratory Challenge on Post-K Computer (Challenge of Basic Science Exploring Extremes through Multi-Physics and Multi-Scale Simulations) project of the Ministry of Education, Culture, Sports, Science and Technology of Japan. Publisher Copyright: © 2018 The Chemical Society of Japan.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - Lonic liquids

KW - Molecular dynamics

KW - Pentacene

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DO - 10.1246/cl.180450

M3 - Article

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VL - 47

SP - 1154

EP - 1157

JO - Chemistry Letters

JF - Chemistry Letters

IS - 9

ER -

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

Abstract

Keywords

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