Basic Cell Size Dependence of Displacement for a Solvation Motor in a Lennard-Jones Solvent

• TOKUNAGA Ken

  Division of Liberal Arts, Center for Promotion of Higher Education, Kogakuin University, Hachioji, Tokyo, 192-0015, Japan

• AKIYAMA Ryo

  Department of Chemistry, Graduate School of Sciences, Kyushu University, Nishi-ku, Fukuoka, 819-0395, Japan

抄録

Solvation change induced by a chemical reaction can move a macromolecule in a specific direction. The hydrodynamic effect on a solvation motor was studied by using molecular dynamics simulations with a simple model. We examined the dependence of motor displacement induced by the chemical reaction on the size of the basic cell. The size dependence given by the simulation sat on a straight line as a function of the system size, and the displacement in an infinite system was estimated from the plot.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 17 (1), 80-84, 2018

  日本コンピュータ化学会

キーワード

• Solvation Motor
• Molecular Dynamics Simulation
• Fluctuation–Dissipation Theorem
• Viscous Resistance
• Diffusion Coefficient.

詳細情報

• CRID: 1390282680156347520
• NII論文ID: 130006555812
• DOI: 10.2477/jccj.2018-0004
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/17/1/17_2018-0004/_pdf
• 本文言語コード: en
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