Lu Lanyuan, Berkowitz Max L
Department of Chemistry, University of North Carolina at Chapel Hill, CB 3290, Chapel Hill, NC 27599, USA.
J Am Chem Soc. 2004 Aug 25;126(33):10254-5. doi: 10.1021/ja048670i.
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.
在本通讯中，我们报告了超临界二氧化碳中反胶束自组装的分子动力学计算机模拟。反胶束含有全氟聚醚羧酸铵表面活性剂和水相核心。我们观察到，无论初始条件如何，这些胶束在约5纳秒的时间段内都会快速自组装。在大多数情况下，自组装的全氟反胶束具有良好的球形形状，其性质与实验结果一致。当氟化表面活性剂被其氢化类似物取代时，组装的聚集体包含水和二氧化碳直接接触的区域，这表明氢化表面活性剂不是在水/二氧化碳混合物中形成微乳液的良好试剂。
