Modeling the Self-Aggregation of Small AOT Reverse Micelles from First-Principles

被引：37

作者：

Marchi, Massimo ^{[1
]}

Abel, Stephane ^{[1
]}

机构：

[1] Ctr Etud Saclay, CNRS UMR 8221, DSV I BiTec S SB2SM LBMS, Commissariat Energie Atom, F-91191 Gif Sur Yvette, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 01期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; CORRELATION SPECTROSCOPY; WATER; MICROEMULSIONS; SYSTEMS; ISOOCTANE; EFFICIENT; SIZE;

D O I：

10.1021/jz5023619

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This Letter is the first attempt at studying the self-aggregation of AOT reverse micelles from first-principles. It focuses on predicting the aggregation number, the radius of gyration, and the hydrodynamic radius of a low water content reverse micelle by theoretical means. We show that molecular dynamics simulation in the mu s time range combined with atomistic potentials is capable of reproducing and explaining, to a convenient degree, experimental results on the size and dimensions of reverse micelles of AOT of low water content, [H2O]/[AOT] approximate to 5.

引用

页码：170 / 174

页数：5

共 31 条

[1] Molecular modeling and simulations of AOT-Water reverse micelles in isooctane: Structural and dynamic properties [J].