Interfacial ionic liquids simulated by quantum chemical calculations and molecular dynamics simulations

 

Authors:MATSUMOTO Yoshiaki, TARUI Shota, KAKINOKI Tomonori, HANAMORI Yu-ichiro, MOCHIDUKI Tatsuro

Affiliation:Osaka University

Abstract:電気化学において特に重要となる、電極とイオン液体の界面描像を分子レベルで明らかにするために、量子化学計算による電子状態計算と、分子動力学計算による分子挙動の解析を行った。結果、実験的に得られるイオン液体の紫外吸収スペクトルの帰属に成功するとともに、電極電位に応じた界面でのイオン液体の密度や配向を明らかにした。

 

Publication related to your research
(Journal paper)

  • M. Imai, I. Tanabe∗, T. Sato and K. Fukui∗,
    “Local Structures and Dynamics of Interfacial Imidazolium-Based Ionic Liquid depending on the Electrode Potential using Electrochemical Attenuated Total Reflectance Ultraviolet Spectroscopy” Spectrochim. Acta, Part A, 273, 121040 (2022).

 

(Domestic conference/workshop)

  • Yoshiaki Matsumoto, Ichiro Tanabe, Yoshitaka Morikawa, Ken-ichi Fukui: “Analysis of local structure of interfacial IL for Electric Double Layer Organic FET by MD calculation” THE 22ND INTERNATIONAL VACUUM CONGRESS IVC-22, 2022.9.11-16 (Sapporo, Japan)
  • Tomonori Kakinoki, Ichiro Tanabe, Ken-ichi Oyaizu, Ken-ichi Fukui: “Spectroscopic Analysis of a Hydrogen Storing Polymer / Electrode Interface During the Electrochemical Storing by Attenuated Total Reflection Spectroscopy” THE 22ND INTERNATIONAL VACUUM CONGRESS IVC-22, 2022.9.11-16 (Sapporo, Japan)

 




Posted : March 01,2023