Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
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使用粗粒度力场研究水溶液中 SDS 胶束的自发形成
DOI：
10.1590/s0100-40422012000500021
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
L. C. Freitas
中科院分区：
文献类型：
--
作者：
J. Pires;A. F. Moura;L. C. Freitas
使用十二烷基硫酸钠（SDS）胶束在水溶液中的真实模型系统进行1µs分子动力学模拟，该模型系统由360个DS-、360个Na+和90000个水颗粒组成。在300 ns后，观察到三种不同的胶束形状和尺寸41，68和95单体。该过程导致稳定的SDS簇的总数和胶束半径增加到2.23 nm，与实验结果一致。一个重要的结论是，要知道，在一个集合中使用的模拟，应被视为一个约束。必须分析尺寸和形状分布。
A 1µs Molecular Dynamic simulation was performed with a realistic model system of Sodium Dodecyl Sulfate (SDS) micelles in aqueous solution, comprising of 360 DS-, 360 Na+ and 90000 water particles. After 300 ns three different micellar shapes and sizes 41, 68 and 95 monomers, were observed. The process led to stabilization in the total number of SDS clusters and an increase in the micellar radius to 2.23 nm, in agreement with experimental results. An important conclusion, is be aware that simulations employed in one aggregate, should be considered as a constraint. Size and shape distribution must be analyzed.