Free energy calculation of molecular assemblies

分子组装体的自由能计算

• 批准号: 18066020
• 负责人: OKAZAKI Susumu
• 金额: $ 10.62万
• 依托单位: Nagoya University (2008-2009)Institute for Molecular Science (2006-2007)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research on Priority Areas
• 财政年份: 2006
• 资助国家: 日本
• 起止时间: 2006 至 2009
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-18066020/
• 关键词: 分子動力学; 化学反応; 溶液・コロイド; 理論化学; 分子動力学法; 自由エネルギー; 量子ダイナミクス; ミセル; プロトン移動; (D)分子動力学; (E)化学反応; (H)溶液・コロイド; (P)理論化学; 熱力学積分法; 球状ミセル; 可溶化反応; 量子古典混合系近似; 量子効果; プロトン移動反応; マイクロエマルジョン; 付加反応

Materials consist of numerous molecules, and chemical reactions take place in these molecular assemblies. In this study, computer simulations have been performed in order to elucidate molecular behaviors of chemical reactions from a microscopic view. We focus on two chemical reactions : (1) solubilization, which is represented by a phenomenon that a detergent removes dirt, from a microscopic view, insertion of a solute molecule into a spherical micelle core, and (2) proton transfer reaction, which is a transfer of a nucleus of a hydrogen atom.

材料由许多分子组成，化学反应在这些分子组装中发生。在这项研究中，为了从微观角度阐明化学反应的分子行为，进行了计算机模拟。我们集中讨论了两个化学反应：(1)增溶，从微观上看，表现为洗涤剂清除污垢的现象，即溶质分子插入球形胶束核心；(2)质子转移反应，即氢原子核的转移。

项目成果

A Molecular Dynamics Study of Free Energy of Micelle Formation in Water

水中胶束形成自由能的分子动力学研究

• 发表时间: 2007
• 作者: N. Yoshii;S. Okazaki
• 通讯作者: S. Okazaki

Electrostatic potential gap at the interface between triethylamine and water phases studied by molecular dynamics simulation

• DOI: 10.1016/j.cplett.2007.09.077
• 发表时间: 2007-11-05
• 期刊: CHEMICAL PHYSICS LETTERS
• 影响因子: 2.8
• 作者: Kajimoto, Shinji;Yoshii, Noriyuki;Okazaki, Susumu
• 通讯作者: Okazaki, Susumu

Quantum Equation of Motion for Chemical Reaction Systems on an Adiabatic Double-well Potential Surface in Solution based on the Framework of Mixed Quantum-Classical Molecular Dynamics

基于混合量子-经典分子动力学框架的溶液中绝热双阱势面上化学反应系统的量子运动方程

• 发表时间: 2008
• 期刊: J. Chem. Phys. 128
• 作者: K.Hukushima;I.A.Campbell;H.Takayama;A. Yamada and S. Okazaki
• 通讯作者: A. Yamada and S. Okazaki

Structure and thermal fluctuation of one-dimensional AgO chains on Ag(110) surfaces studied with density functional theory and Monte Carlo simulations.

• DOI: 10.1063/1.2993251
• 发表时间: 2008-10
• 期刊: The Journal of chemical physics
• 作者: I. Nakai;Y. Matsumoto;N. Takagi;S. Okazaki

Molecular dynamics study of lipid bilayer modeling plasma membrane of normal/leukemic lymphocytes

正常/白血病淋巴细胞脂质双层模拟质膜的分子动力学研究

• 发表时间: 2009
• 作者: Y. Andoh;S. Okazaki
• 通讯作者: S. Okazaki