计算机模拟辅助设计聚合物接枝纳米粒子的构筑  

Computer simulation-assisted design of the preparation of polymer chain-grafted nanoparticles

作　　者：薛耀红 贺敏伟 刘鸿 吕中元[3] Yaohong Xue;Minwei He;Hong Liu;Zhongyuan Lü(Information Science School,Guangdong University of Finance and Economics,Guangzhou 510320,China;Key Laboratory of Theoretical Chemistry of Environment,Ministry of Education,School of Environment,South China Normal University,Guangzhou 510006,China;State Key Laboratory of Supramolecular Structure and Materials,Institute of Theoretical Chemistry,College of Chemistry,Jilin University,Changchun 130023,China)

机构地区：[1]广东财经大学信息学院,广州510320 [2]华南师范大学环境学院,环境理论化学教育部重点实验室,广州510006 [3]吉林大学化学学院,理论化学研究所,超分子结构与材料国家重点实验室,长春130023

出　　处：《科学通报》2023年第7期729-740,共12页Chinese Science Bulletin

基　　金：国家自然科学基金(22022303,22273027)资助。

摘　　要：优化聚合物纳米复合材料性能的关键在于实现对纳米粒子表面配体链的可控调节,包括对链分子量、分散性、接枝密度等的精细调控.由于实验受限于表征手段,理解纳米粒子接枝聚合物的动力学机理仍有不小的难度.计算机模拟能够以微观或介观的视角去动态地研究该过程,是明确纳米粒子接枝聚合物结构与动力学影响因素的有力工具.本文以本课题组近年来的计算机模拟工作为主线,对当前在聚合物接枝纳米粒子的构筑领域所取得的系统性和创新性成果进行总结和评述,从聚合物接枝纳米粒子的结构特征、基于“接枝到表面”(grafting-to)和“从表面接枝”(grafting-from)两种策略分别构筑聚合物接枝的纳米粒子体系等3个方面进行介绍,对两种接枝过程的动力学主控因素进行阐述,为聚合物纳米复合材料的设计和调控提供新思路.Polymer-grafted nanoparticles(NPs)are a class of materials consisting of polymer chains covalently attached on the surface of inorganic NPs,and these NPs have wide applications in high-efficiency organic photovoltaic materials,drug delivery,and water purification membranes.In the laboratory,various experiments focus on the preparation of highgrafting-density polymer-grafted NPs.One of their most important applications is acting as additives to polymer nanocomposites.Controllable adjustment of polymer chains on the NP surface is key to optimizing the performance of polymer nanocomposites which includes fine regulation of the molecular weight,dispersion,and grafting density of the chains.However,recurring challenges in the nanocomposite field include controlling the spatial dispersion of NPs and,thereby,the macroscopic properties of nanomaterials.Clarification of these problems is crucial for designing novel nanocomposite materials as well as improving the performance of polymer nanocomposites.Polymer-grafted NPs can be prepared using grafting-from and grafting-to strategies.The grafting-to strategy yields a material with low dispersity and low grafting density,whereas the grafting-from strategy leads to a material with high grafting density and high dispersity.An ideal polymer-grafted NP should have both high grafting density and low dispersity,and finding a balance between the two contradictions has always been a key challenge in designing and preparing NPs.This can be completely solved via an in-depth understanding of the thermodynamic and dynamic features of the grafting process of NPs.Computer simulations have inherent advantages over experimental methods in investigating such systems,which can observe the grafting process“in situ”from a microscopic or mesoscopic perspective.In addition,key factors can be changed systematically and continuously,which can help researchers understand the internal mechanism.Hence,computer simulation is a powerful tool for clarifying the structure and kinetic factors that may

关 键 词：接枝 接枝密度 分散性 纳米粒子 

分 类 号：TP391.72[自动化与计算机技术—计算机应用技术] TQ317[自动化与计算机技术—计算机科学与技术] TB383.1[化学工程—高聚物工业]