Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2.

Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2. Research Abstract Details 

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Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2. Abstract Text:

Lanyuan Lu,Max L Berkowitz,

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.

Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2. Publishing Authors By Initials

L Lu,ML Berkowitz,

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Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of the American Chemical Society

VOLUME: 126

Page Numbers: 10254-5

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 25

MONTH: Aug

YEAR: 2004

Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2. Information

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LANGUAGE: eng

NlmUniqueID: 7503056

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Grant and Affiliation Information for Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2.

AFFILIATION: Department of Chemistry, University of North Carolina at Chapel Hill, CB 3290, Chapel Hill, NC 27599, USA.

Country: United States

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MEDLINETA: J Am Chem Soc

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