Analysis of hydrogen transport in a metal by quantum/molecular/statistical dynamics

2023 Fiscal Year Final Research Report

• Project/Area Number: 21K18682
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 19:Fluid engineering, thermal engineering, and related fields
• Research Institution: Tohoku University
• Principal Investigator: Tokumasu Takashi 東北大学, 流体科学研究所, 教授 (10312662)
• Project Period (FY): 2021-07-09 – 2024-03-31
• Keywords: 水素 / 輸送現象 / 量子効果 / 分子動力学法

Outline of Final Research Achievements

The metal was iron, and carbon was used as a preliminary step to the hydrogen system, and a simulator was constructed to analyze the diffusion phenomenon of carbon inside iron. The EAM potential was used as the interatomic potential for iron atoms, and carbon was expressed using the Becquart & Mayer potential. When the energy barrier for the transport of carbon in this system was calculated, it was almost consistent with the results of quantum chemical calculations, demonstrating the validity of the intermolecular potential. When the diffusion coefficient of carbon was calculated using this system with temperature as a parameter, it was confirmed that the energy barrier calculated from the diffusion coefficient was lower than the value calculated by quantum chemical calculations, but the reason for this was not clarified.

Free Research Field

分子流体工学

Academic Significance and Societal Importance of the Research Achievements

水素は金属内部を移動して金属の脆化を引き起こすため、水素の金属内部の移動現象を把握することは水素危機の安全性を保証する上で極めて重要である。この意味でこの研究は極めて社会的意義の大きい研究である。しかしながら水素は通常の分子に比べて質量が軽いため、不確定性原理の影響を強く受け、通常の分子動力学法による解析が困難である。この問題を克服するため、本課題では量子効果を取り込んだ分子動力学計算手法を確立することを目的とした。これは学術的にも極めて挑戦的かつ価値の高い研究であると言える。