Medicinal Chemistry Monash Institute of Pharmaceutical Sciences, Monash University, 381 Royal Parade, Parkville, Victoria 3052, Australia.
Drug Delivery, Disposition and Dynamics, Monash Institute of Pharmaceutical Sciences, Monash University, 381 Royal Parade, Parkville, Victoria 3052, Australia.
J Colloid Interface Sci. 2021 Apr 15;588:257-268. doi: 10.1016/j.jcis.2020.12.032. Epub 2020 Dec 17.
Non-ionic surfactants containing polyethylene oxide (PEO) chains are widely used in drug formulations, cosmetics, paints, textiles and detergents. High quality molecular dynamics models for PEO surfactants can give us detailed, atomic-scale information about the behavior of surfactant/water mixtures.
We used two molecular dynamics force fields (FFs), 2016H66 and 53A6, to model the simple non-ionic PEO surfactant, hexaoxyethylene dodecyl ether (CE). We investigated surfactant/water mixtures that span the phase diagram of starting from randomly distributed arrangements. In some cases, we also started with prebuilt, approximate models. The simulations results were compared with the experimentally observed phase behavior.
Overall, this study shows that the spontaneous self-assembly of PEO non-ionic surfactants into different colloidal structures can be accurately modeled with MD simulations using the 2016H66 FF although transitions to well-formed hexagonal phase are slow. Of the two FFs investigated, the 2016H66 FF better reproduces the experimental phase behavior across all regions of the CEwater phase diagram.
含有聚环氧乙烷（PEO）链的非离子表面活性剂广泛应用于药物制剂、化妆品、油漆、纺织品和洗涤剂中。高质量的 PEO 表面活性剂分子动力学模型可以为我们提供有关表面活性剂/水混合物行为的详细、原子尺度的信息。
我们使用了两种分子动力学力场（FF），2016H66 和 53A6，对简单的非离子 PEO 表面活性剂，十六氧乙烯十二醚（CE）进行建模。我们研究了跨越起始于随机分布排列的相图的表面活性剂/水混合物。在某些情况下，我们还从预先构建的近似模型开始。模拟结果与实验观察到的相行为进行了比较。
总的来说，这项研究表明，使用 2016H66 FF 的 MD 模拟可以准确地模拟 PEO 非离子表面活性剂自发自组装成不同胶体结构的过程，尽管向规则的六方相的转变是缓慢的。在所研究的两种 FF 中，2016H66 FF 在 CE 水相图的所有区域都能更好地再现实验相行为。
