模拟研究纳米颗粒影响高分子材料性质的微观机理

Molecular dynamics and Monte Carlo methods are applied to simulate the mechanical properties and glass transition temperature of nanoparticle/polymer composite as well as the statistical and dynamical properties of polymer chains. We will study the microscopic mechanism for the reinforcement of polymer properties by nanoparticles, reveal the microscopic properties and new physical laws for polymers in the complex environment, and analyze the competition and cooperation between polymers and nanoparticles. After the systematic investigation of the effects of shape, size, volume fraction, and dispersion of nanoparticles, as well as the interaction between nanoparticle and polymer on the properties of polymer composite, we will reveal the physical laws about the influence of nanoparticles on the properties of polymer composite, and thus ultimately find out the main factors which reinforce the mechanical properties of polymer composite. Our results will provide the basis for establishing the basic theory for the mechanical reinforcement of polymer by using nanoparticles. They help to design new nanoparticle/polymer composites and promote the experimental and theoretical research on the new physics in the nanoparticle/polymer composites.

利用分子动力学和蒙特卡罗方法模拟纳米颗粒/高分子复合材料的宏观力学性能和玻璃化温度以及高分子链的微观平衡态构象统计性质和动力学性质，研究纳米颗粒影响高分子材料性质的微观机理，揭示高分子链在复杂环境中的微观构象性质及其新的物理规律，从微观角度分析高分子与纳米颗粒之间的竞争与合作的机理。通过研究纳米颗粒的形状、尺寸、体积分数、分散度，颗粒与高分子的相互作用等对高分子材料性质的影响，探索纳米颗粒影响高分子材料性质的规律，找出增强高分子材料力学性能的关键因素，揭示纳米颗粒/高分子复合材料的宏观性质与微观性质之间的关联。研究结果为建立改善高分子材料性质的基础理论提供模拟依据，有助于设计新的纳米颗粒/高分子复合材料，推动纳米颗粒/高分子复合材料的新物理的实验和理论研究。

利用分子动力学和蒙特卡罗方法模拟研究了纳米颗粒环境中高分子链的微观构象统计性质、扩散动力学和玻璃化转变的变化行为。系统考察了纳米颗粒的尺寸、浓度、分散度、纳米颗粒与高分子的相互作用对高分子的构象性质、扩散和玻璃化转变的影响。我们从微观角度分析了高分子在纳米颗粒表面的吸附/脱附、纳米颗粒的排斥体积效应、链刚性对纳米颗粒-高分子吸引势的弱化作用和减缓扩散的内禀效应。探讨了各影响因素之间的竞争与合作，揭示了纳米颗粒影响高分子性质的微观机理和普适性规律。研究了高分子链在表面的临界吸附和吸附高分子链的动力学，揭示高分子吸附和脱附的物理机制。进一步研究了一维、二维施限体对高分子的构象统计性质、动力学和自组装结构的影响规律。研究成果为建立改善高分子复合材料性质的基础理论提供模拟依据，为设计新型纳米颗粒/高分子复合材料提供理论指导。