Development of chemical reaction acceleration method for solid-liquid interfaces

2023 Fiscal Year Final Research Report

• Project/Area Number: 20K05246
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 28010:Nanometer-scale chemistry-related
• Research Institution: Nagoya Institute of Technology
• Principal Investigator: Ogata Shuji 名古屋工業大学, 工学(系)研究科(研究院), 教授 (90251404)
• Project Period (FY): 2020-04-01 – 2024-03-31
• Keywords: 化学反応加速化法 / DFT / MD

Outline of Final Research Achievements

We have developed a novel method to accelerate chemical reactions during the first-principles molecular dynamics simulation with the density-functional theory for electrons. In the method, list of atomic clusters containing reacting atoms and their surrounding atoms is prepared for a target system as candidate reaction processes. For the clusters, barrier energies of the chemical reactions characterized as electron-transfer processes are calculated. Using the database of the barrier energies, a proceeding process is statistically chosen using Kriging method (or Gaussian process). In addition, to prepare an initial system appropriate for the present acceleration method, a novel method to predict protonation or deprotonation degrees of various parts of a target system is developed.

Free Research Field

異種界面の第一原理分子動力学シミュレーション

Academic Significance and Societal Importance of the Research Achievements

密度汎関数理論で電子系を扱う第一原理分子動力学シミュレーションは，様々な反応ダイナミックスに対して，数百原子規模で数ピコ秒程度の経過時間内で実施され，実績を上げてきた．しかし，産業界で重要な化学反応，例えば固液界面において常温で進む皮膜生成等は，DFT-MDシミュレーションで実行可能なピコ秒オーダーに比べて6桁以上長い経過時間の現象であるため計算量が膨大であり，既存のシミュレーション法では対処できないことが多い．本研究で開発した化学反応加速法は，長い時間スケールで生じる化学反応を，第一原理分子動力学シミュレーションで対処可能にするという夢への一歩といえる．