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

Research Project

Project/Area Number 19K22076
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Review Section Medium-sized Section 27:Chemical engineering and related fields
Research InstitutionTohoku 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
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2020: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2019: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
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 / 超臨界水熱合成 / 高分子ナノコンポジット
Outline of Research at the Start

機能性高分子と無機ナノ粒子からなる高分子ナノコンポジット材料の創製においては,ナノ粒子の分散・凝集制御技術,なかでもナノ粒子表面の有機分子修飾によるナノ粒子/高分子界面の親和性制御技術が鍵となる。本研究では,有機分子修飾ナノ粒子/高分子界面の親和性の定量的指標として付着仕事を設定し,これを分子シミュレーションにより求めるとともに,実験(超臨界水熱法によるナノ粒子合成・高分子とのコンポジット化・ナノ粒子構造解析)結果と有機的にリンクすることにより,高分子に対する最適な有機修飾分子の探索等,高分子ナノコンポジット材料の効率的な最適化法を確立する。

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.

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。

Report

(3 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • Research Products

    (8 results)

All 2021 2020

All Journal Article (1 results) (of which Peer Reviewed: 1 results) Presentation (7 results) (of which Int'l Joint Research: 2 results)

  • [Journal Article] Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations2021

    • Author(s)
      Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, Donatas Surblys
    • Journal Title

      J. Chem. Phys.

      Volume: 154 Issue: 11 Pages: 114703-114703

    • DOI

      10.1063/5.0040900

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Presentation] Molecular Dynamics Analysis on the Interfacial Affinity between Organic-Modified Solid and Organic Solvent2021

    • Author(s)
      Takamasa Saito, Ryo Takebayashi, Masaki Kubo, Takao Tsukada, Eita Shoji, Gota Kikugawa, Donatas Surblys
    • Organizer
      The 2021 International Chemical Congress of Pacific Basin Societies
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 有機修飾固体/有機溶媒界面の付着仕事に及ぼす溶媒および表面修飾鎖の影響2021

    • Author(s)
      斎藤高雅, 竹林遼, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, Surblys Donatas
    • Organizer
      化学工学会第86回年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Evaluation of the work of adhesion at organic-modified Al2O3/organic solvent interface by molecular dynamics simulation2020

    • Author(s)
      Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, Donatas Surblys
    • Organizer
      The Seventeenth International Conference on Flow Dynamics
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 有機分子修飾アルミナ表面/有機溶媒間の付着仕事に関する分子動力学解析2020

    • Author(s)
      斎藤高雅, 庄司衛太, 久保正樹, 塚田隆夫, 菊川豪太, Surblys Donatas
    • Organizer
      第57回日本伝熱シンポジウム金沢 特別オンラインセッション
    • Related Report
      2020 Annual Research Report
  • [Presentation] 分子動力学計算による付着仕事に基づいた有機分子修飾Al2O3/有機溶媒界面の親和性評価2020

    • Author(s)
      斎藤高雅, 庄司衛太, 久保正樹, 塚田隆夫, 菊川豪太, Surblys Donatas
    • Organizer
      化学工学会第51回秋季大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによるデカン酸修飾Al2O3/ヘキサン界面の親和性評価2020

    • Author(s)
      斎藤 高雅, 庄司 衛太, 久保 正樹, 塚田 隆夫, 菊川 豪太, Surblys Donatas
    • Organizer
      第20回日本伝熱学会東北支部学生発表会
    • Related Report
      2019 Research-status Report
  • [Presentation] 有機分子修飾アルミナ表面/有機溶媒間の付着仕事に関する分子動力学解析2020

    • Author(s)
      斎藤 高雅, 庄司 衛太, 久保 正樹, 塚田 隆夫, 菊川 豪太, Surblys Donatas
    • Organizer
      第57回日本伝熱シンポジウム
    • Related Report
      2019 Research-status Report

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Published: 2019-07-04   Modified: 2022-01-27  

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