Affinity estimation of organic-inorganic interfaces using molecular simulations and its development to design of composite materials

2020 Fiscal Year Final Research Report

• Project/Area Number: 19K22076
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 27:Chemical engineering and related fields
• Research Institution: Tohoku University
• Principal Investigator: Tsukada Takao 東北大学, 工学研究科, 教授 (10171969)
• Project Period (FY): 2019-06-28 – 2021-03-31
• Keywords: 分子シミュレーション / 界面親和性 / 付着仕事 / 表面修飾ナノ粒子 / ナノフルイド

Outline of Final Research Achievements

An estimation method of the work of adhesion indicating the interfacial affinity between surface-modified inorganic solid materials and organic solvents has been established by using molecular dynamics simulations with the phantom-wall method, one of the thermodynamic integration methods. The effects of surface-modifying molecules, organic solvents and surface coverage on the interfacial molecular structures and the work of adhesion were investigated. In the case of decanoic acid (surface-modifying molecule)/hexane (solvent) system, the work of adhesion took the maximum value at 75% surface coverage due to the interfacial molecular structures. For surface-modifying molecules and solvents, the work of adhesion increased as the degree of penetration of solvent molecules into the layer of surface-modifying molecules increased.

Free Research Field

化学工学

Academic Significance and Societal Importance of the Research Achievements

様々な分野への応用が期待されるナノフルイド（金属や金属酸化物等のナノ粒子を有機溶媒に分散した懸濁液）の特性（分散性）向上に当たっては，ナノ粒子表面の有機分子修飾によるナノ粒子／溶媒界面の親和性制御が重要である。本研究では，分子シミュレーションによる付着仕事の解析を通して界面親和性の定量的評価を可能とするだけでなく，得られた知見に基づきナノフルイド用ナノ粒子の表面修飾有機分子の探索・開発・最適化を大幅に加速でき，当該分野に大きく貢献できるものと考える。