界面聚合法聚酰胺分离层形成过程的模拟研究进展  

Advances in the simulation of polyamide separation layer formation by interfacial polymerization

作　　者：岳钰倩 唐元晖[1,2] 李春玉 王晓琳 林亚凯 YUE Yuqian;TANG Yuanhui;LI Chunyu;WANG Xiaolin;LIN Yakai(School of Chemical and Environmental Engineering,China University of Mining and Technology,Beijing 100083,China;Beijing Key Laboratory of Membrane Materials and Engineering,Department of Chemical Engineering,Tsinghua University,Beijing 100084,China)

机构地区：[1]中国矿业大学(北京)化学与环境工程学院,北京100083 [2]清华大学化学工程系膜材料与工程北京市重点实验室,北京100084

出　　处：《膜科学与技术》2024年第2期177-187,共11页Membrane Science and Technology

基　　金：国家重点研发计划项目(2022YFC2105103);清华大学春风基金(2020Z99CFY041);清华大学与中国石化股份有限公司北京燕山分公司横向合作课题(20212000432,20212910094);化学工程联合国家重点实验室开放课题(SKL-CHE-19A02);中央高校基本科研业务费专项资金(2022YQHH04,2022YJSHH14,2023ZKPYHH04);北京市自然科学基金(2232018)资助。

摘　　要：近年来通过界面聚合(IP)法制备的聚酰胺(PA)薄层复合(TFC)膜广泛应用于纳滤、反渗透等水处理领域.采用IP法制备的PA分离层的形成机理及其动力学研究对TFC膜材料的设计和调控具有关键作用.本文从历史发展和聚合方法两个维度综述了PA分离层形成过程的模拟研究,具体涉及全原子分子动力学(MD)、粗粒化分子动力学(CGMD)和耗散粒子动力学(DPD)等3种方法.其中,全原子MD模拟采用链交联、单体交联及分级交联等3类方法,以距离准则为成键依据,构建了PA的聚合过程;CGMD方法减少了体系的自由度,得到的构型更加合理;DPD引入了反应概率,得以在更大的时空尺度中研究IP扩散与反应的竞争关系.重点关注IP反应的构建,总结了各模拟方法的特点、发展及其在IP法形成PA分离层中机理解读和性能预测方面的应用.In recent years,polyamide(PA)thin-film composite(TFC)membranes prepared by interfacial polymerization(IP)have been widely used in water treatment fields such as nanofiltration and reverse osmosis.The study of the formation mechanism and kinetics of the PA separation layer prepared by the IP method plays a key role in the design and regulation of TFC membrane materials.In this paper,the simulation research on the formation process of PA separation layer is reviewed from two dimensions of historical development and polymerization methods,including all-atom molecular dynamics(MD),coarse-grained molecular dynamics(CGMD)and dissipative particle dynamics(DPD).In the all-atom MD simulation,the polymerization process of PA was constructed based on the distance criterion by using chain cross-linking,monomer cross-linking and hierarchical cross-linking;The CGMD method reduces the degrees of freedom of the system,and the configuration is more reasonable;The introduction of reaction probabilities by DPD enables the study of the competition between IP diffusion and reaction in a larger spatial and temporal scale.This paper focuses on the construction of IP reaction,and summarizes the characteristics,development of each model and simulation method and its application in the interpretation of mechanism and performance prediction in the formation of PA separation layer by IP method.

关 键 词：界面聚合法 聚酰胺分离层 分子动力学模拟 耗散粒子动力学模拟 

分 类 号：TQ028.8[化学工程]