计算模拟的方法研究嵌段共聚物在选择性溶剂中的胶束形成过程

项目名称： 计算模拟的方法研究嵌段共聚物在选择性溶剂中的胶束形成过程

项目编号： No.21504004

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 周嘉嘉

作者单位： 北京航空航天大学

项目金额： 20万元

中文摘要： 由嵌段共聚物在选择性溶剂中形成的补丁胶束粒子是近年来受到广泛重视的一类软物质纳米粒子，在包括了化学工程、材料科学、电子通讯、生物医药等众多领域都有着广泛的应用，因此对于这个体系的理论模拟研究具有重要意义。在热力学平衡态下，胶束粒子的形貌取决于高分子的微观性质和溶剂属性。在真实的实验条件下，胶体形成过程中的外加条件也是影响粒子形貌的一个重要因素，但目前这个方面的研究还比较欠缺。本项目拟在平衡态模拟的基础上，探索通过非平衡态的动态模拟方法，研究实验过程和流体力学效应与胶束形貌之间的联系，重点考察溶剂属性的变化对于补丁胶束粒子的单一性和复杂结构的影响。预计研究结果将对补丁胶束粒子形成的动态过程提供清楚可靠的物理图景，帮助设计可行的实验方案实现单一分布的胶束形貌以及不同形貌之间的转变。

中文关键词： 胶束形成；高分子溶剂；嵌段共聚物；计算机模拟

英文摘要： Block polymers in a selective solvent can form patchy particles. This type of structured micelle belongs to the category of soft nanoparticles, which have been well studied in recent years and have wide range of applications in many fields such as chemical engineering, material science, communication electronics, pharmaceutical and biological research, etc. Therefore, it is important to understand the underlying physics by computer simulations. Under thermodynamic equilibrium condition, the micelle morphology is determined by the architecture of the block polymer and the selectivity of the solvent. In real experiments, the external condition during the micelle formation process can also influence the final micelle morphology, but research in this direction is lacking. In this research project, we will use both equilibrium and non-equilibrium simulation methods to study the micelle formation in selective solvent, and focus on the effect of dynamic process and hydrodynamic interaction. The main goal is to understand the connection between the variation of the solvent quantity during the micelle formation and the final structure of the patchy micelles. Our research results should be able to provide a clear physical picture of the dynamics of micelle formation. Furthermore, our results could be helpful in designing suitable experiment plans, in order to produce structured micelles with low polydispersity and to facilitate the transition between micelles with different morphologies.

英文关键词： Micelle Formation;Polymer Solution;Block Polymer;Computer Simulation