Molecular Dynamics Simulation of a Reverse Micelle Self Assembly in Supercritical CO2

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• 作者：Lanyuan Lu and Max L. Berkowitz
• 刊名：Journal of the American Chemical Society
• 出版年：2004
• 出版时间：August 25, 2004
• 年：2004
• 卷：126
• 期：33
• 页码：10254 - 10255
• 全文大小：384K
• 年卷期：v.126,no.33(August 25, 2004)
• ISSN：1520-5126

文摘

In this communication we report on molecular dynamics computer simulations of self-assembly of reverse micelles in supercritical carbon dioxide. The reverse micelles contain perfluoropolyether ammonium carboxylate surfactants and an aqueous core. We observed a quick self-assembly of these micelles over time periods of ~5 ns, irrespective of initial conditions. In most cases, the self-assembled perfluorinated reverse micelles have a nice spherical shape and properties consistent with experiments. When the fluorinated surfactant is replaced by its hydrogenated analogue, the assembled aggregate contains a region of direct contact between water and carbon dioxide, indicating that hydrogenated surfactant is not a good agent for creation of microemulsions in water/carbon dioxide mixtures.