Multi-scale Analysis near Triple-Phase Boundary Combined with Fluid Dynamics, Kinetics, and Surface Diffusion

2017 Fiscal Year Final Research Report

• Project/Area Number: 16K13740
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Computational science
• Research Institution: Kwansei Gakuin University
• Principal Investigator: OGURA Teppei 関西学院大学, 理工学部, 准教授 (90552000)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: マルチスケール / 三相界面 / 表面拡散 / 燃料電池 / 量子化学計算 / 遷移状態理論

Outline of Final Research Achievements

We have established a new method to simply estimate surface diffusion coefficients which is difficult to measure in experiments. The method is based not on the conventional molecular dynamics calculations, but on the approximation from density functional theory and transition state theory. We have also performed sophisticated multi-scale analysis including all of convective gas diffusion, surface diffusion, adsorption, desorption, surface reaction and charge transfer. The analysis can help us to clarify specific phenomenon near triple-phase boundary where mass transport and reaction are complicated.

Free Research Field

計算化学