Laboratory of Quantum and Computational Chemistry, Department of Physical Chemistry, Faculty of Chemistry, University of Sofia, 1 James Bourchier Avenue, 1164 Sofia, Bulgaria.
Langmuir. 2011 Dec 6;27(23):14071-7. doi: 10.1021/la203055t. Epub 2011 Oct 27.
Control of the size and agglomeration of micellar systems is important for pharmaceutical applications such as drug delivery. Although shape-related transitions in surfactant solutions are studied experimentally, their molecular mechanisms are still not well understood. In this study, we use coarse-grained molecular dynamics simulations to describe micellar assemblies of pentaethylene glycol monododecyl ether (C(12)E(5)) in aqueous solution at different concentrations. The obtained size and aggregation numbers of the aggregates formed are in very good agreement with the available experimental data. Importantly, increase of the concentration leads to a second critical micelle concentration where a transition to rod-like aggregates is observed. This transition is quantified in terms of shape anisotropy, together with a detailed structural analysis of the micelles as a function of aggregation number.
胶束系统的大小和聚集的控制对于药物输送等制药应用非常重要。尽管表面活性剂溶液中的与形状相关的转变已经在实验上进行了研究，但它们的分子机制仍未被很好地理解。在这项研究中，我们使用粗粒化分子动力学模拟来描述在不同浓度下在水溶液中的五乙二醇单十二醚（C（12）E（5））的胶束组装体。所得到的形成的聚集体的大小和聚集数与可用的实验数据非常吻合。重要的是，浓度的增加导致第二个临界胶束浓度，在该浓度下观察到棒状聚集体的转变。该转变是用量纲各向异性来量化的，同时还对胶束作为聚集数的函数的详细结构分析。
