Development of ab initio effective fragment potential for predicting thermodynamic properties of ionic liquids

2017 Fiscal Year Final Research Report

• Project/Area Number: 16K13928
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Ochanomizu University
• Principal Investigator: Mori Hirotoshi お茶の水女子大学, 基幹研究院, 准教授 (90501825)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: 有効フラグメントポテンシャル / 第一原理分子動力学計算 / イオン液体 / 混合溶液 / 溶液物性 / 過剰熱力学量

Outline of Final Research Achievements

Ionic liquids are functional liquids that can be apply to materials science and green chemistry. Even the importance in the field of engineering sciences were well known, however, it has been difficult to predict thermodynamic properties of ionic liquids due to extremely high computational costs of first-principle molecular dynamics simulations. With this background, in this research, focusing on ab initio effective fragment potential (EFP) method, we tried to develop a computational scheme to predict ionic liquid properties with high accuracy and low computational costs. As a result of the research, it was found that the physical properties of the ionic liquid and, more generally, the mixed solution can be predicted using EFP based simulations.

Free Research Field

理論化学