Study of a hydrophilic-hydrophobic switching surface by meso and micro simulations

2016 Fiscal Year Final Research Report

• Project/Area Number: 26400430
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Biological physics/Chemical physics/Soft matter physics
• Research Institution: University of Fukui
• Principal Investigator: Koishi Takahiro 福井大学, 学術研究院工学系部門, 准教授 (20373300)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 親水・疎水スイッチング界面 / 分子動力学シミュレーション / 散逸動力学シミュレーション / 国際情報交換

Outline of Final Research Achievements

In this work, the interaction parameters for the coarse-grained simulation which represent experimental results quantitatively were obtained. The molecular dynamics simulation, in which the all-atom model is employed, enable us that the coarse-grained simulation can provide the realistic representation of actual polymer structures. It is, however, found that the probability distribution of coarse-grained monomer distance in the coarse-grained simulation is the symmetrical Gaussian type and that in the molecular dynamics is asymmetric. This disagreement indicates that the potential function of the bond stretching interaction between monomers should be improved.

Free Research Field

分子シミュレーション