Molecular dynamics study of a sodium octanoate micelle in aqueous solution
Molecular dynamics study of a sodium octanoate micelle in aqueous solution
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水溶液中辛酸钠胶束的分子动力学研究
DOI：
10.1021/j100314a045
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
M. Klein
中科院分区：
文献类型：
--
作者：
Kyoko Watanabe;M. Ferrario;M. Klein
用分子动力学方法研究了由15种单体组成的辛酸钠水溶液胶束的结构。胶束在模拟过程中(0.2 ns)是稳定的。胶束的总尺寸和净电荷均与实验推算符合得很好。胶束化作用增加了烷基链中反式构象的比例。我们对胶束和溶剂的模拟结果似乎为基于更简化的模型的研究提供了支持。
The structure of a sodium octanoate micelle, consisting of 15 monomers in aqueous solution, has been studied by molecular dynamics calculations. The micelle was found to be stable over the length of the simulation (0.2 ns). The overall size and net charge of the micelle are both in excellent accord with experimental deductions. Micellization yields an increased proportion of trans conformations in the alkyl chains. The results of our simulation of the micelle and solvent appear to offer support for studies based on more simplified models.