中文摘要：

金纳米粒子除了拥有纳米粒子的体积效应、表面效应、量子尺寸效应、宏观量子隧道效应等优异性能之外,还有一些特殊性能,如良好的稳定性、抗菌抑菌功能、表面吸收带效应、荧光效应等。量子化学计算方法提供了从分子水平上探究金团簇的催化和反应活性的影响因素,如金团簇的尺寸、形状、电子状态、活性位点的类型和结构等。分子动力学可以更好地模拟纳米粒子与配体和溶剂的相互作用方式,同时给出热力学和动力学行为。耗散粒子动力学等介观模拟方法则被应用到金纳米粒子和聚合物复合体系自组装过程的研究,并可以给出调控自组装结构的有效方案。以高分子与纳米粒子复合物为研究对象,明晰影响复合物结构和性质的主导因素,探索复合物调控机制,提出决定复合物功能的主控因素,进一步理解高分子与纳米粒子复合物的本质,可以为实验上制备、优化新型高分子与纳米粒子复合物材料提供可靠的理论帮助。

英文摘要：

Au-nanoparticles have volume effect,surface effect,quantum size effect,macroscopic quantum tunneling effect and other excellent properties. In addition, there are some special properties for Aunanoparticles,such as good stability,antibacterial function,surface absorption,fluorescence effect belt and so on. Quantum chemistry calculation provides a method to investigate the factors that affect the catalytic and reactive activity of gold clusters at the molecular level,such as the gold cluster size,shape,electronic state,active site and structure,etc. The interaction modes of nanoparticles w ith ligands and solvent can be better simulated by molecular dynamics,w hich can also give the behavior of thermodynamic and kinetic. Dissipative particle dynamics mesoscopic simulation method is applied to study the self-assembly process of Au-nanoparticles and polymer composite system,w hich w ould be an effective scheme to control the self-assembled structure. To clear the dominant factors influencing the complex structure and properties,to explore the complex regulationmechanism,to propose the main control factors,w hich is good for the further understanding the nature of Aunanoparticles and polymer composite system. It is also providing a reliably theoretical help for experiments to prepare and optimize the new kinds of composite materials.