Shape transition of micelles in amphiphilic solution: A molecular dynamics study

24th IUPAP Conference on Computational Physics

物理学;计算机科学

Fujiwara, Susumu^1 ; Hashimoto, Masato^1 ; Itoh, Takashi^1 ; Nakamura, Hiroaki^2 ; Tamura, Yuichi^3

Department of Macromolecular Science and Engineering, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan^1

Fundamental Physics Simulation Research Division, National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292, Japan^2

Department of Information Science and Systems Engineering, Konan University, 8-9-1 Okamoto, Higashinada-ku, Kobe 658-8501, Japan^3

关键词: Amphiphilic molecules;    Amphiphilic solutions;    Coarse-grained;    Coexistence region;    Explicit solvents;    Hydrophilic interaction;    Molecular dynamics simulations;    Shape transitions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/454/1/012024/pdf
DOI  :  10.1088/1742-6596/454/1/012024

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

The shape transition of micelles in an amphiphilic solution is studied by a molecular dynamics simulation of coarse-grained rigid amphiphilic molecules with explicit solvent molecules. Our simulations show that the micellar shape changes from a disc into a cylinder, and then into a sphere as the hydrophilic interaction increases. We find that the potential energy decreases monotonically even during the micellar shape transition as the hydrophilic interaction increases. In contrast, it is ascertained that there exists a wide coexistence region in the intensity of the hydrophilic interaction between a cylinder and a sphere.