Molecular Modeling and the Spatial-Decomposition Analyses for Nanostructured Soft Matters

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K15108
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 28010:Nanometer-scale chemistry-related
• Research Institution: University of Hyogo
• Principal Investigator: Ishii Yoshiki 兵庫県立大学, 情報科学研究科, 特任講師 (20806939)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: ソフトマター / 不均一系 / ナノ構造 / 分子動力学 / 第一原理 / 分子モデリング / 統計力学 / 輸送係数

Outline of Final Research Achievements

In this study, we succeeded molecular modeling of nanostructured soft matters within the framework of first-principles calculation based on density functional theory. This methodology of computational chemistry enables us to reproduce self-assembled structures with aggregation of nonionic moieties and nanodomain formation of ionic moieties for various compounds by using large-scale molecular dynamics calculation. Our simulations revealed molecular insights on water and ions properties in nanoconfined environments of the soft matters, and statistical-mechanical difference of molecular transport phenomena via various self-assembled nanostructures. Additionally, to bridge nanoscale perspectives between experimental measurements and our simulations, the spatially-decomposed methodology of infrared spectroscopy for hydrogen-bonding properties has been newly constructed in this study, which was widely adopted to elucidate solution-chemical properties in various soft matters interface.

Free Research Field

計算化学

Academic Significance and Societal Importance of the Research Achievements

本研究では計算化学の方法論をアプローチとして，様々なナノ相分離構造を形成するソフトマターの分子シミュレーション基盤を確立することができた。特に複雑な相互作用が働くことで緩和速度が局所的に遅くなる電解質やガラス，高分子系の分子モデル設計と水素結合特性やナノ構造・物性挙動の解明は学術的意義が高く，自己組織化材料の成果はアメリカ科学振興協会の国際学術誌「Science Advances」に掲載された。さらに本研究の解析手法は，産業界で注目されている機能性材料の計算研究へも現在展開できており，材料設計指針に資する継続的な知見創成も期待される。