拓扑聚合物在表面上非平衡统计动力学行为

随着材料学的发展，具有不同拓扑结构的聚合物引起人们广泛关注。聚合物表面吸附和扩散及非平衡统计动力学行为是高分子物理领域一个重要的研究课题。吸附在表面的具有拓扑结构的高分子链构象和动力学性质与一般线性高分子有很大差别。拓扑结构对聚合物在表面的吸附性质和非平衡统计动力学行为的影响尚未清楚。本项目以树状、梳状、星形、环形等高分子链模型，首先对均质表面上拓扑聚合物的吸附和扩散进行模拟，探索拓扑结构对聚合物在表面上的吸附构象和动力学行为影响；然后研究拓扑聚合物在纹理表面上的吸附现象，揭示表面的吸附面积分数、纹理结构和吸附强度对拓扑聚合物吸附构象和动力学行为的影响；进而研究聚合物内部相互作用和表面吸附作用的竞争与合作机理。最后采用耗散粒子动力学等模拟方法探索特定拓扑聚合物的表面吸附、扩散的调控机制，为更复杂拓扑高分子的模拟理论提供依据，为现代纳米技术设计新颖、高效的纳米微观器件提供理论基础和实验指导。

With the development of materials science, polymers with different topological structures have attracted much attention. The adsorption and diffusion of polymer on surface and the non equilibrium statistical dynamic behavior are being the important topic of polymer physics. The conformation and kinetic properties of the polymer chain adsorbed on the surface are very different from those of the general linear polymers. The effects of the topological structure on the adsorption properties of the polymer on the surface and the non equilibrium statistical dynamic behavior have not been clearly understood. This project uses macromolecule chains such as tree, comb, star and ring as the model. First, we simulate the adsorption and diffusion of topological polymers on homogeneous surfaces, and explore the influence of topological structure on the adsorption conformation and dynamic behavior of polymers on the surface. Then we study the adsorption phenomenon of topological polymer on the texture surface, and reveal the influence of the surface adsorption area fraction, texture structure and adsorption strength on the conformational and dynamic behavior of the topological polymer. Third, we study the mechanism of competition and cooperation on the internal interaction and surface adsorption of polymers . Finally, the dissipative particle dynamics and simulation methods are used to explore the mechanism of the surface adsorption and diffusion of specific topological polymer. It provides a basis for the simulation theory of more complex topological polymers, and experimental guidance for modern nanotechnology to design novel and efficient nano micro devices.