球形离子型十二烷基硫酸钠（SDS）和非离子型C12E8胶束的呼吸和变形模式的分子动力学研究

A molecular dynamics study of the breathing and deforming modes of the spherical ionic SDS and nonionic C12E8 micelles.

作者信息

Wang Lin, Fujimoto Kazushi, Yoshii Noriyuki, Okazaki Susumu

机构信息

School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.

Department of Applied Chemistry, Nagoya University, Nagoya 464-8603, Japan.

出版信息

J Chem Phys. 2016 Jan 21;144(3):034903. doi: 10.1063/1.4940031.

DOI:10.1063/1.4940031

PMID:26801043

Abstract

In order to investigate shape of the micelles and its thermal fluctuations, molecular dynamics calculations have been performed for spherical ionic sodium dodecyl sulfate (SDS) and nonionic octaethyleneglycol monododecyl ether (C12E8) micelles. New statistical functions suitable for extracting the fluctuations of the shape of the spherical micelles were defined using spherical harmonics and Legendre polynomials. The breathing and deforming modes of the SDS and C12E8 micelles were analyzed in detail based on these new functions. The elastic nature of the micelle core was also discussed. The present analysis gives a new molecular picture that the micelle shape is a superposition of the various kinds of breathing and deforming modes, and each mode has a specific relaxation time of the shape fluctuation.

摘要

为了研究胶束的形状及其热涨落，对球形离子型十二烷基硫酸钠（SDS）和非离子型十二烷基单辛醚（C12E8）胶束进行了分子动力学计算。利用球谐函数和勒让德多项式定义了适用于提取球形胶束形状涨落的新统计函数。基于这些新函数，详细分析了SDS和C12E8胶束的呼吸和变形模式。还讨论了胶束核心的弹性性质。目前的分析给出了一个新的分子图景，即胶束形状是各种呼吸和变形模式的叠加，并且每种模式都有特定的形状涨落弛豫时间。