高分子界面聚合动力学模拟研究进展

刘鸿; 朱有亮; 吕中元

doi:10.11777/j.issn1000-3304.2021.21008

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高分子界面聚合动力学模拟研究进展

专论 | 更新时间：2021-11-03

- 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
- 高分子学报 2021年52卷第6期页码：565-577
- 作者机构：
  
  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
- 作者简介：
  
  [ "刘鸿，男，1983年生. 华南师范大学化学学院教授. 2005年毕业于吉林大学化学学院获学士学位，2010年毕业于吉林大学理论化学研究所获博士学位. 同年留校工作至2018年，其中2015~2016年任德国达姆施塔特工业大学化学系洪堡学者，2018年底调入华南师范大学化学学院工作. 2020年获国家自然科学基金优秀青年科学基金资助. 主要从事功能聚合物材料理论设计与模拟研究工作，包括聚合反应模拟方法的发展及界面聚合机理探索，已发表学术论文80余篇" ]
- 基金信息：
  
  国家自然科学基金(基金号 22022303，21774051)和德国洪堡基金资助项目
- DOI：10.11777/j.issn1000-3304.2021.21008
  中图分类号：
- 纸质出版日期：2021-6-3，
  
  网络出版日期：2021-3-12，
  
  收稿日期：2021-1-12，
  
  修回日期：2021-2-1，
扫描看全文
刘鸿, 朱有亮, 吕中元. 高分子界面聚合动力学模拟研究进展[J]. 高分子学报, 2021,52(6):565-577.

Hong Liu, You-liang Zhu, Zhong-yuan Lu. Kinetics of Interfacial Polymerization: Progress on Computer Simulation Studies[J]. Acta Polymerica Sinica, 2021,52(6):565-577.
刘鸿, 朱有亮, 吕中元. 高分子界面聚合动力学模拟研究进展[J]. 高分子学报, 2021,52(6):565-577. DOI： 10.11777/j.issn1000-3304.2021.21008.

Hong Liu, You-liang Zhu, Zhong-yuan Lu. Kinetics of Interfacial Polymerization: Progress on Computer Simulation Studies[J]. Acta Polymerica Sinica, 2021,52(6):565-577. DOI： 10.11777/j.issn1000-3304.2021.21008.

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.

Abstract

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

Keywords

Solid-liquid interfacial polymerizationLiquid-liquid interfacial polymerizationCoarse-grainingMolecular weight distributionPolydispersity

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