智能调控嵌段共聚物微相分离的计算机模拟

In aqueous solutions or selective solvents, through micro-phase separation, block copolymers can form various mesoscopic structures, such as core-shell, lamellar, rod-like micelles, bilayers, vesicles and so on. These different mesoscopic structures of block copolymers have remarkable prospects in many fields, such as drug delivery, polymeric membrane preparation and separation, molecular switch etc. In these applications, the common fundamental key scientific frontier problem is to understand the factors affecting the micro-phase separation of block copolymers and how to control the micro-phase separation. Dissipative particle dynamics (DPD) simulations will be adopted to investigate the influences of chain length, block ratio and concentration of block copolymers on the micro-phase separation of block copolymers. Using temperature, pH and solvent to responsively control the micro-phase separation of block copolymer will be studied. The molecular understanding of controlled self-assembly and disassembly of block copolymers will provide guidance for the controlled preparation of functionalized block copolymers. It will also provide valuable information for experiments and shed some light on the optimal design and preparation of drug delivery, polymeric membrane and smart organic films.

嵌段共聚物在水溶液或在选择性溶剂中可以通过微相分离形成各种各样的介观结构，如核壳状、层状、棒状、双层膜、囊泡等。这些不同结构在药物输送、高分子膜制备与分离、分子开关等领域具有令人瞩目的应用前景。其中共性的关键科学问题在于了解嵌段共聚物微相分离的影响因素与调控机理。本项目将采用耗散粒子动力学方法研究共聚物种类、链长、嵌段比以及浓度等条件对嵌段共聚物微相分离的影响，并探讨温度、pH、溶剂等外部条件对嵌段共聚物微相分离结构的智能响应性调控，为实现具有智能响应性的嵌段共聚物可控自组装体系的制备提高保障，并为药物输运、高分子膜、有机薄膜等体系的优化设计与开发提供参考和指导。

嵌段共聚物在水溶液或在选择性溶剂中可以通过微相分离形成各种各样的介观结构，如核壳状、层状、棒状、双层膜状、囊泡状等。这些不同结构在药物输送、高分子膜制备、分子开关等领域具有令人瞩目的应用前景。本项目采用耗散粒子动力学方法研究了共聚物种类、链长、嵌段比以及浓度等条件对嵌段共聚物微相分离的影响，并探讨了温度、pH、溶剂等外部条件对嵌段共聚物微相分离结构的智能响应性调控。本项目提出了一套从原子结构预测耗散粒子动力学模拟中排斥力参数的计算方法，实现了从原子层次到粗粒化层次的多尺度模拟。发现嵌段共聚物在水溶液或在选择性溶剂中的浓度是影响微相分离形成不同介观结构的主要因素。实现了温度、pH、溶剂等外部条件对嵌段共聚物微相分离结构的智能响应性调控，这些不同结构在药物输送、高分子膜制备与分离、分子开关等领域具有一定的应用前景。在针对该项目的研究中，已经在AIChE J、Chem. Eng. Sci.、Nanoscale、J. Phys. Chem. B/C、Phys. Chem. Chem. Phys.、Langmuir、 Macromol. Theory & Simul.、化工学报、高分子学报等期刊发表SCI收录论文三十余篇。

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