Clarification of the mechanisms of organic nanotubes and nanovesicles by large-scale molecular simulation

2018 Fiscal Year Final Research Report

• Project/Area Number: 15K05244
• 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: Kyoto Institute of Technology
• Principal Investigator: FUJIWARA SUSUMU 京都工芸繊維大学, 材料化学系, 教授 (30280598)
• Co-Investigator(Kenkyū-buntansha): 水口 朋子 京都工芸繊維大学, 材料化学系, 助教 (90758963)
• Project Period (FY): 2015-04-01 – 2019-03-31
• Keywords: 双頭型両親媒性分子 / 自己会合 / ナノベシクル / ナノチューブ / 分子シミュレーション / 散逸粒子動力学法 / 粗視化分子動力学法

Outline of Final Research Achievements

In order to elucidate the self-assembly mechanism of bolaamphiphilic molecules, dissipative particle dynamics simulation and molecular dynamics simulation for the coarse-grained model are used in combination to investigate the self-assembled structures and their formation processes. By changing the strength of the interparticle interactions, it is found that various forms of self-assembled structures such as vesicles, tubes, and wormlike micelles are formed. In addition, it is also revealed that symmetric bolaamphiphilic molecules having the same hydrophilic group on both sides form a variety of self-assembled structures than asymmetric bolaamphiphilic molecules having different hydrophilic groups on both sides.

Free Research Field

ソフトマターの物理・計算物理

Academic Significance and Societal Importance of the Research Achievements

本研究で得られた、非対称双頭型両親媒性分子に比べて対称双頭型両親媒性分子の方が多様な自己会合構造を形成するという成果は、分子の対称性が自己会合構造の多様性に影響を及ぼすことを示している。この知見は、系全体の自己組織化において微視的性質が重要な役割を果たすことを示唆するものであり、自己組織化研究における学術的意義は大きい。