Development of new computational approach to predict Ludwig–Soret effect in mixture of charged particles using molecular dynamics simulation

2020 Fiscal Year Final Research Report

• Project/Area Number: 19K14901
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 19020:Thermal engineering-related
• Research Institution: The University of Tokyo
• Principal Investigator: Kaneko Toshihiro 東京大学, 大学院新領域創成科学研究科, 特任研究員 (00711540)
• Project Period (FY): 2019-04-01 – 2021-03-31
• Keywords: 分子動力学 / 熱泳動 / ソレー効果 / 混合系

Outline of Final Research Achievements

In this study, we aim to clarify the mechanism by which the Soret coefficient, which is a physical quantity that characterizes the degree of thermomigration phenomenon, is determined in a molecular mixture system with a local charge such as an ionic liquid or an aqueous solution. We proceeded with the research from both sides of implementing the calculation method and our own code. Molecular dynamics simulations when two types of molecules with different mass, diameter, and intermolecular interaction are mixed have become feasible, and the basis for verifying the calculation method of Soret coefficient has been laid. In addition, we created a group of tools for reading force field parameters and atomic coordinate time series with the aim of being able to analyze calculation results with general-purpose software in the future.

Free Research Field

分子熱流体工学

Academic Significance and Societal Importance of the Research Achievements

熱泳動現象(Ludwig-Soret効果)とは多成分混合系に温度勾配をかけることで濃度勾配が生じる現象であり，同現象を積極的に発現させることで物質供給や熱電変換などに応用できると期待されている．このため，未知の物質の混合系に対して熱泳動現象の度合いを予測することが求められている．本研究により，分子動力学シミュレーションにおいて，非現実的に大きい温度勾配を使用せずに Soret 係数を予測するための基礎部分が完成した．