A Molecular Dynamics Study on Interface Affinity of Organic Molecular Film with A Novel Functionality

2018 Fiscal Year Final Research Report

• Project/Area Number: 16K06105
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Thermal engineering
• Research Institution: Tohoku University
• Principal Investigator: Kikugawa Gota 東北大学, 流体科学研究所, 准教授 (90435644)
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: 熱工学 / ナノスケール伝熱 / 自己組織化単分子膜 / 計算物理 / 分子熱流体 / 分子動力学 / 界面親和性 / 界面輸送特性

Outline of Final Research Achievements

In this study, we aimed to quantitatively evaluate interface affinity between self-assembled monolayers (SAMs), which is an important example of soft material interfaces, and solvent. The underlying mechanism governing interface affinity was investigated from the microscopic viewpoint, which means that influence of the molecular scale structure of SAM and chemical characters of organic materials on interface affinity were clarified. Molecular dynamics (MD) simulations were performed to reproduce the wetting behavior of solvent droplet with various SAM terminals and solvents. The MD simulation results were compared with available experimental data, and the deviation was discussed with the theoretical model for wetting on SAMs.

Free Research Field

分子熱流体工学

Academic Significance and Societal Importance of the Research Achievements

分子シミュレーションを用いた有機分子膜と溶媒間に発現する界面親和性を定量評価する研究はこれまで報告例がなく，測定に関する新しい方法論の開発や本研究成果から得られる新たな知見は学術的にも産業分野にも幅広い波及効果が見込まれる．有機材料によるボトムアップ手法を用いた表面修飾，表面処理技術は，生産性やコスト的な面でもメリットが大きく，対象となる固体表面に対して自在に所望の機能性を付与できる界面修飾技術には，大きな産業需要が期待される．