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

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 μs 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] ≈ 5.本研究快报首次基于第一性原理开展AOT反胶束自聚集行为的相关研究。本研究聚焦于通过理论手段预测低含水率反胶束的聚集数、回转半径以及流体力学半径。研究表明，微秒级时间尺度下的分子动力学模拟结合原子级势能模型，能够在合理程度上复现并阐释低含水率AOT反胶束的尺寸相关实验结果，该体系的水与AOT摩尔比为[H₂O]/[AOT]≈5。