4.8 Article

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

期刊

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 6, 期 1, 页码 170-174

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AMER CHEMICAL SOC
DOI: 10.1021/jz5023619

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  1. French organization Grand Equipement Nationale de Calcul Intensif (GENCI) [t20144077196]

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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.

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