聚电解质溶液的表界面热力学性质研究进展  

Research progress in thermodynamic properties of polyelectrolyte solutions at surfaces and interfaces

作　　者：常秋慧 卿乐英 江剑 Qiuhui Chang;Leying Qing;Jian Jiang(Beijing National Laboratory for Molecular Sciences,State Key Laboratory of Polymer Physics and Chemistry Institute of Chemistry,Chinese Academyof Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]中国科学院化学研究所高分子物理与化学国家重点实验室,北京分子科学国家实验室,北京100190 [2]中国科学院大学,北京100049

出　　处：《中国科学：化学》2023年第4期638-650,共13页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金(编号:21973104,22273112)资助项目。

摘　　要：聚电解质的表界面行为调控(如表面吸附和黏附)在黏合剂设计、胶体稳定/聚沉、海水淡化和生物医药材料研发等多个领域发挥着举足轻重的作用.聚电解质的浓度、刚性、序列结构、盐浓度和表面性质等可设计参数显著影响着聚电解质的表界面微观结构,进而决定聚电解质溶液的表界面热力学性质.为了加速高性能聚电解质材料的发展,利用理论方法(如自洽场理论和密度泛函理论等)和计算机模拟(如蒙特卡罗模拟和分子动力学模拟等)等手段开展高通量、系统性的研究是非常必要的.本文总结了近年来聚电解质溶液的表界面热力学性质的相关理论和模拟研究进展,同时也对该领域未来的发展趋势进行了总结与展望.The behavior regulation of polyelectrolyte at surfaces and interfaces(e.g.,the interfacial adsorption and adhesion)plays an important role in many fields such as adhesives design,colloid stabilization/coagulation,seawater desalination,and biomedical material development.The designable parameters including polyelectrolyte concentrations,rigidity,sequence structures,salt concentrations,and surface properties significantly affect the surface and interface microstructures of polyelectrolytes,and then determine the thermodynamic properties of polyelectrolyte solutions at surfaces and interfaces.In order to accelerate the development of high-performance polyelectrolyte materials,it is necessary to implement a high-throughput and systematic research using theoretical methods(e.g.,self-consistent field theory and density functional theory)and computer simulations(e.g.,Monte Carlo simulation and molecular dynamics simulation).This review summarizes the theoretical and simulation research progress on the thermodynamic and structural properties of polyelectrolytes at surfaces and interfaces in recent years,and future prospects of this field are alsoprovided.

关 键 词：聚电解质 表界面行为 密度泛函理论 分子动力学模拟 

分 类 号：O646.1[理学—物理化学]