双溶剂高分子溶液的monte carlo研究

项目名称： 双溶剂高分子溶液的monte carlo研究

项目编号： No.21204040

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 高分子科学

项目作者： 王铮

作者单位： 南开大学

项目金额： 25万元

中文摘要： 在选择性溶剂中，嵌段共聚物能够自组装形成各种形态的胶束，如球形，柱形以及囊泡。在诸如药物载体，医命医学，生命科学，微电子等领域具有巨大的潜在应用价值。本项目以双溶剂高分子溶液为研究对象，采用基于格点模型的并行回火蒙特卡罗模拟方法进行研究。观察双溶剂条件下嵌段共聚物胶束结构的形成过程，计算溶剂－溶剂、单体－单体、溶剂－单体接触对等"对势"得到系统能量构成，量化其中的竞争关系。进而分析混合溶剂的含量，构成以及对不同嵌段的选择性作用等因素对胶束形成的影响。归纳不同胶束结构之间的转变规律，实现溶剂对胶束形成影响的量化研究，以期完善胶束的形成机理，使之适用于更为复杂的体系。由于并行回火方法与生俱来的并行特性，十分适合日益普及的多核计算环境，是对现有模拟程序算法的有益补充。项目的研究成果与相关实验和理论相互验证，为促进新型功能材料的设计和研究提供科学依据。

中文关键词： 共聚物；自组装；溶液；蒙特卡罗；

英文摘要： Block copolymers can self-assemble spontaneously in some selective solvent to form micelles of various morphologies, such as spherical micelles, cylindrical micelles, and vesicles. It is of significant potential practical value when being applied to drug delivery, life science, biomedical science, and micro reactors, etc. The project studies the binary solvent copolymer solution by means of lattice-based parallel tempering monte carlo simulation. The project investigates the dynamic process of micelles formation of the copolymer in the binary solvent, and calculates the "pair-potential energy", such as solvent-solvent, monomer-monomer and solvent-monomer, to reveal the energy composition and relations among them. The project further analyses the content of solvent, the composition of solvent and the selection of different blocks which affects the micelle formation. Eventually, the project summarises the transition of various micelle structures and studies the solvent effect on micelle formation, in order to improve the mechanism of micelle formation for a more complex system. Because of its inherent parallelism, the parallel tempering method is suitable to the multi-core computing platforms, and becomes a useful complement to the existing simulation methods. The simulation results of the project can be verified

英文关键词： coplymer；self-assebmly；solution；monte carlo；