金属配位交联高性能聚合物的构筑及其络合/解离机理研究

采用金属配位的方式构筑高性能交联聚合物并实现聚合物重构和循环利用具有重要意义。本申请拟采用理论模拟与实验验证相结合的方法系统研究动态条件下聚合物配位基与金属离子的络合/解离机理。首先利用密度泛函理论模拟，研究聚合物接枝配位基与金属离子的络合与解离过程，阐明配位基的分子结构与金属离子配位效率之间的关系。然后采用分子动力学模拟，研究聚合物链相互靠近过程中聚合物分子链构象、凝聚态结构的转变历程等，构建金属交联网络模型，研究EDTA扩散速率与溶胀度之间的关系，阐释聚合物配位基的空间结构等因素对络合与解离作用机制的影响；最后通过实验研究对理论模拟结果进行验证，构筑系列金属配位聚合物交联薄膜并实现其循环利用。本申请研究结果将为构筑新型高性能聚合物及其循环利用提供新的途径和方法，无论是在理论上还是实际应用方面都具有重要意义。

Construction of high-performance cross-linked polymers via metal coordinated way and achieving their reconstruction and recycling are of great weight. The complex/dissociation mechanism of polymer grafted ligands with metal ions will be systematically studied through combined experimental and theoretical research in this project. Firstly, the complex and dissociation mechanism of ligands with metal ions will be simulated by density functional theory. The relationship between structure of ligands and absorption efficiency will be revealed by the simulation. Secondly, the changes of configuration and conformation of the polymers when the chains close to each other on absorption performance will be studied through molecular dynamic simulation. Construct the metal crosslinked network model, and get the relations between EDTA diffusion rate and swelling degree of the crosslinked polymers. Clarify the effect of special structure of the polymers on complex/dissociation mechanism. Finally, the experiments will be designed and performed to verify the simulation results. Series of polymeric materials that is cross-linked via the way of metal coordination will be designed under the research in combination of preparatory works, and realizing the recycling of the polymers. The research will provide new an approach and method to form the high-performance polymeric materials and thus will be of great importance in both theory and practice.