聚合物纳米粒子复合材料（polymer nanocomposites, PNCs）有着非常广泛的应用。理解、预测和控制PNCs材料自组装结构的形成是材料设计以达成所期望性能的重要一环。虽然自洽场理论在预测聚合物类材料的自组装结构方面有很多优势，但是目前几种针对PNCs的场理论模型都存在很大的缺陷。本项目提出了发展一套合理、高效的场理论模型，来研究各种复杂PNCs体系的自组装结构的形成和热力学驱动机理。前期预研的结果表明，本项目所提出的思路和方法切实可行。我们将逐步发展和完善包含各种类型粒子的PNCs体系的场理论模型，如简单球形粒子、有取向性粒子以及嫁接有聚合物长链的粒子。我们将研究在各种聚合物介质环境下，粒子大小、depletion层厚度、粒子表面化学性质、粒子形状、粒子表面嫁接聚合物链的长度、数量、种类等等因素对体系自组装结构形成与变化的影响。

Polymer nanocomposties (PNCs) are widely used as advanced materials with enhanced mechanical, electrical or optical properties. Understanding, predicting and controlling the formation of the assembling structures of PNCs is one of the keys in designing and realizing the desired macroscopic performances. The self-consistent field theory is a powerful approach in studing the mesoscopic structures of multicomponent polymeric systems. However, the existent field-based theoretical models for PNCs have serious drawbacks. In this proposal, we plan to develop new pure field-based models for PNCs which will be used to predict the self-assembly structures and analyze, thermodynamically, the underlying mechanism of the structural variations. Preliminary results show that our idea and approach are feasible. We will develop, in steps, the models for PNCs systems with particles of different types, e.g., hard sphere, penetrable sphere, chemically-anisotropic sphere, ellipsoid or rod, sphere with grafted chains, etc. We will study the influence of particle size, particle shape, depletion thickness, chemical properties of particle surface, the type, length and amount of grafting chains, etc. on the formation of the self-assembly structures.