Elucidating Molecular Structure and Dynamic at Solid/Liquid Interfaces by Molecular Simulation

2020 Fiscal Year Final Research Report

• Project/Area Number: 19K15497
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• Research Institution: Ibaraki University
• Principal Investigator: Joutsuka Tatsuya 茨城大学, 理工学研究科(工学野), 助教 (70823003)
• Project Period (FY): 2019-04-01 – 2021-03-31
• Keywords: 分子動力学シミュレーション / 界面 / 第一原理計算 / プロトン移動 / 光触媒 / ポーラロン / 電荷移動

Outline of Final Research Achievements

In this study, we developed a simulation method for charged solid-liquid interfaces and analyzed the interfacial properties using molecular dynamics simulations.
The constrained density functional theory (CDFT) method was established for the simulation of proton transfer. Molecular dynamics simulations of deprotonation (proton transfer) in aqueous silicic acid solutions were performed for application to the glass-water interface, which is charged according to the pH of the solution.
In order to understand the reaction mechanism of photocatalysts, we analyzed the interfacial structure and dynamics at the titanium dioxide/water interface, and developed a simulation method of electrons and holes generated after photoexcitation by the CDFT method.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

constrained density functional theory (CDFT) 法はこれまで主に電子移動に用いられてきたが、本研究でプロトン移動やポーラロン移動に初めて応用し手法の汎用性を示すことができた。加えて、先行研究のプロトン移動における反応座標のパラメーター依存性という問題を明らかにし、今後の電荷移動のシミュレーションによる解析において重要な知見となった。本研究で開発した手法により、電荷移動のシミュレーションの高精度化が進み、光触媒や電極反応などの電荷移動がキーとなる化学反応の理解も進むと期待できる。