[Table of Contents]

Plasma and Fusion Research

Volume 9, 3401067 (2014)

Regular Articles


Molecular Dynamics Simulation of Micellar Shape Transition in Amphiphilic Solutions
Susumu FUJIWARA, Masato HASHIMOTO, Yuichi TAMURA1) and Hiroaki NAKAMURA2)
and Ritoku HORIUCHI
1)
Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan
2)
Konan University, 8-9-1 Okamoto, Higashinada-ku, Kobe 658-8501, Japan
3)
National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292, Japan
(Received 10 December 2013 / Accepted 5 March 2014 / Published 10 June 2014)

Abstract

The micellar shape transition in amphiphilic solutions is studied by coarse-grained molecular dynamics simulations of rigid amphiphilic molecules with explicit solvent molecules. Our simulations show that the dominant micellar shape changes from disc to cylinder, and then to sphere as the hydrophilic interaction increases. We find that, as the hydrophilic interaction increases, the potential energy decreases monotonically even during the micellar shape transition, whereas the slope of the potential energy decreases in a stepwise manner in relation to the micellar shape transition. We also ascertained that there exists a wide coexistence region in the intensity of the hydrophilic interaction between a cylinder and a sphere, whereas the coexistence region between a cylinder and a disc is very narrow.


Keywords

molecular dynamics simulation, micellar shape transition, amphiphilic solution, hydrophilic interaction, dynamic coexistence

DOI: 10.1585/pfr.9.3401067


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This paper may be cited as follows:

Susumu FUJIWARA, Masato HASHIMOTO, Yuichi TAMURA and Hiroaki NAKAMURA, Plasma Fusion Res. 9, 3401067 (2014).