狄奥克硫酸盐表面活性剂自组装依赖溶剂水友性:一个建模研究
Maisa Vuorte1,2, Aapo Lokka1,2, Alberto Scacchi1,2,3
1Department of Chemistry and Materials Science, School of Chemical Engineering, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland. maria.sammalkorpi@aalto.fi.
Physical chemistry chemical physics : PCCP
|October 4, 2023
概括
研究了在不同极性溶剂中的二奥克硫酸盐 (AOT) 自组合. 在水性溶剂中,AOT形成反向微粒,在水中形成状结构,在中极性溶剂中形成独特的大聚合物.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 表面活性剂的自组装对于各种应用,包括药物输送和纳米技术至关重要.
- 了解溶剂极性如何影响聚合物结构是控制自组装的关键.
- 狄奥克硫酸盐 (AOT) 是一种具有研究良好的聚合行为的模范表面活性剂.
研究的目的:
- 通过消散粒子动力学 (DPD) 研究AOT在具有不同极性的溶剂中的自我组装.
- 为了将溶剂特性与由此产生的聚合物结构 (反向米塞尔,叶片相等) 相对应. ) 的情况.
- 为了比较DPD模拟结果与简化的有效相互作用潜力.
主要方法:
- 在各种溶剂中对AOT进行散射粒子动力学 (DPD) 模拟.
- 使用来自原子分子动力学 (MD) 模拟的希尔德布兰德溶解度参数进行DPD模型参数化.
- 分析总体形态,大小和头部组分化的分析.
主要成果:
- 在像多德这样的疏水溶剂中,AOT形成了小的反向微粒聚合物 (约8个分子).
- 在水中预测了状组合,与文献数据一致.
- 介质极性溶剂诱导大,内部结构的聚合物与集群的头组和连续的碳化合物尾部阶段.
结论:
- 溶剂极性是AOT聚合物形态的一个主要决定因素,控制头组分区.
- DPD模拟有效地捕捉了AOT自组装在一系列溶剂极性.
- 简化有效交互潜力提供了对组装行为有价值的见解,尽管近似.
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