高分子界面聚合动力学模拟研究进展  

Kinetics of Interfacial Polymerization:Progress on Computer Simulation Studies

作　　者：刘鸿 朱有亮 吕中元 Hong Liu;You-liang Zhu;Zhong-yuan Lu(Key Laboratory of Theoretical Chemistry of Environment Ministry of Education,School of Chemistry,South China Normal University,Guangzhou 510006;State Key Laboratory of Supramolecular Structure and Materials,Institute of Theoretical Chemistry,College of Chemistry,Jilin University,Changchun 130012)

机构地区：[1]华南师范大学化学学院环境理论化学教育部重点实验室,广州510006 [2]吉林大学化学学院超分子结构与材料国家重点实验室,长春130012

出　　处：《高分子学报》2021年第6期565-577,I0003,共14页Acta Polymerica Sinica

基　　金：国家自然科学基金(基金号22022303,21774051);德国洪堡基金资助项目.

摘　　要：界面聚合是制备功能聚合物材料的重要手段,其产物的结构和性能与界面厚度及其化学特性、聚合速率、扩散速率等多种热力学和动力学因素有关.实验受限于表征手段,对理解界面聚合的动力学机理仍有很大难度.计算机模拟可以站在微观视角研究这一过程,是明确界面聚合产物结构与性质影响因素的有力工具.本文以我们课题组近年来的工作为主线,对当前在界面聚合模拟研究领域所取得的系统和创新性成果进行总结和评述.从界面聚合模拟方法的发展、固-液相界面聚合体系以及液-液相界面聚合体系3个方面进行介绍,为相关功能聚合物材料的理性设计和精准调控提供新的思路.Interfacial polymerization is an important method for preparing functional polymer materials.At present,in both fields of solid-liquid and liquid-liquid interfacial polymerizations,there are suspending problems which need to be solved via computer simulation studies.In the present paper,the research advances,focusing on the simulation study of kinetics of interfacial polymerization,are summarized with an emphasis on the research results from the authors’group.The discussions are divided into three sections.(1)Recent development of simulation method for the interfacial polymerization.The difficulty for the theoretical and simulation study on investigating this issue lies in the scale inconsistency between the polymer diffusion dynamics and the reaction kinetics of polymerization.The coarse-grained simulation method coupled with the stochastic reaction model,which is developed by the authors’group,is proved an appropriate strategy for solving this problem and mainly introduced in the paper.(2)Controlling factors in the solid-liquid interfacial polymerization.The surface modification by polymer brushes is a typical solid-liquid interfacial polymerization.The effects of main controlling factors on the growth kinetics of the grafted chains,including the grafting surface curvature,the arrangement of reactive sites and the reacting units,are investigated in-depth,respectively.(3)New advances on the liquid-liquid interfacial polymerization.Focusing on the representative polymerization-induced self-assembly and supramolecular interfacial polymerization systems,we develop the corresponding simulation models and investigate the structures and dynamics.This paper is expected to guide the experimentalists to realize the theory-driven controllable design and preparation of polymer materials.

关 键 词：固-液相界面聚合 液-液相界面聚合 粗粒化 分子量分布 分散性 

分 类 号：TQ316.3[化学工程—高聚物工业]