聚合物纳米颗粒在双嵌段共聚物熔体或酸性溶液中平衡态结构的研究

纳米颗粒和聚合物的混合体系在实际中有广泛的应用，如分离、催化、热处理材料、药物传递、化学成分的检测等。本项目包括两个体系的研究：(1) 聚合物纳米颗粒和双嵌段聚合物的混合体系的平衡态结构。了解各种参数, 如纳米颗粒大小、纳米颗粒和双嵌段聚合物的互相作用、聚合物长度、纳米颗粒表面的聚合物种植密度，对平衡态结构的影响。(2) 聚合物纳米颗粒在酸性溶液中平衡态结构， 特别研究pH值的变化对聚合物纳米颗粒分布的影响。.通过各成分之间的互相作用，我们对上述两个体系建立可计算的模型：Monte Carlo模型和从微观角度推导的自恰场模型。用数值模拟和并行计算手段研究各种参数对平衡态结构的影响。为了避免自恰场模型中平均场估计，我们直接用Monte Carlo模拟研究它们的平衡态结构，并和自恰场模型的模拟结果做比较, 最终希望模拟结果能定量地刻画这两个体系的实验结果。

There are many applications for mixed systems of nanoparticles and polymers, e.g., separations, catalysis, thermal management materials, drug delivery and analytes sensing, etc. This project includes two parts: (1) Equilibrium structures of a blend of polymer-coated nanoparticles and diblock copolymers. The aim is to understand the effect of parameters, e.g., nanoparticles size, interaction between nanoparticles and diblock copolymers, the degree of polymerization and grafting density of polymer, on the equilibrium structures. (2) Equilibrium structures of a blend of polymer-coated nanoparticles and acidic aqueous environment. Especially, we want to study the effect of pH on the equilibrium distribution of polymer-coated nanoparticles. . By the interactions between all constituents, we want to build models for these two systems: Monte Carlo simulations and self-consistent field models based on microscopic point of view. Numerical simulations and parallel computation technique are used to study the effect of model parameters on the equilibrium structures for these two systems. To avoid the mean field approximation in self-consistent field models, Monte Carlo simulations are also used to study the equilibrium structures and are compared to the results obtained by self-consistent field models. Our aim is to compare our simulation results with experiments for those two systems quantitatively.