Theoretical design of highly ion conductive membranes for alkaline fuel cells using reactive molecular dynamics simulations

2020 Fiscal Year Final Research Report

• Project/Area Number: 19K14882
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 19010:Fluid engineering-related
• Research Institution: Tohoku University
• Principal Investigator: Mabuchi Takuya 東北大学, 学際科学フロンティア研究所, 助教 (10795610)
• Project Period (FY): 2019-04-01 – 2021-03-31
• Keywords: 分子シミュレーション

Outline of Final Research Achievements

A reactive molecular dynamics simulation has been performed to understand the anion transport mechanisms including the Grotthuss mechanism. The anharmonic two-state empirical valence bond model has been developed to describe efficiently anion transport through the Grotthuss hopping mechanism within the simplicity of the theoretical framework. The relationship between anion transport and water clustering in polymer electrolyte membranes have been characterized and the cluster analyses elicit that the clustering growth behavior below and above the percolation strongly affect the anion transport properties.

Free Research Field

分子流体工学

Academic Significance and Societal Importance of the Research Achievements

本研究では、ナノスケールの流体構造と輸送特性の解析からアニオン伝導の支配因子を特定することにより、マクロ現象のみの解析では解明できないアニオンの輸送特性に物理的解釈を与えるところに学術的な独自性がある。本手法による解析技術の確立は、電解質膜開発のような材料工学に限らず、化学工学や生物工学などの工学関連分野に加えて、生体分子システムを扱う生化学分野など広範な分野への応用が可能であり、学術的なインパクトも大きいと考える。