Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Soft Matter. 2022 Jun 22;18(24):4625-4637. doi: 10.1039/d2sm00280a.
Micelles immobilized in polymer materials are of emerging interest in drug delivery, water treatment and other applications. Immobilization removes the need for membrane-based separation to eliminate micelles from the medium, enabling facile extraction and delivery in diverse industries. This work lays out a coarse-grained molecular dynamics simulations framework for the rapid identification of surfactants for use in immobilized micelle systems. Micelles are immobilized by constraining one end of the constituent surfactants in space, mimicking what would occur in a copolymer system. We demonstrate that constraints affect how the micelles interact with small hydrophobic molecules, making it important to account for their effects in various drug-micelle and pollutant-micelle simulations. Our results show that in several systems there is stronger interaction between hydrophobic small molecules and micelles in immobilized systems compared to unconstrained systems. These strengthened interactions can have important implications for the design of new micelle-based extraction and delivery processes.
胶束固定在聚合物材料中在药物输送、水处理和其他应用中引起了人们的兴趣。固定化消除了基于膜的分离以从介质中去除胶束的需要，从而能够在各种行业中进行简便的提取和输送。这项工作提出了一个粗粒度的分子动力学模拟框架，用于快速识别用于固定化胶束系统的表面活性剂。通过将组成表面活性剂的一端在空间中固定，来固定胶束，模拟在共聚物系统中会发生的情况。我们证明了约束会影响胶束与疏水分子的相互作用方式，因此在各种药物-胶束和污染物-胶束模拟中考虑它们的影响很重要。我们的结果表明，在几个系统中，与无约束系统相比，固定化系统中小分子疏水分子与胶束之间的相互作用更强。这些增强的相互作用可能对基于胶束的新提取和输送过程的设计具有重要意义。
