Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2 |
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Authors: | Lu Lanyuan Berkowitz Max L |
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Affiliation: | Department of Chemistry, University of North Carolina at Chapel Hill, CB 3290, Chapel Hill, NC 27599, USA. |
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Abstract: | 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 approximately 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. |
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