分子动力学模拟在表面活性剂界面行为研究中的应用  

Application of Molecular Dynamics Simulation in the Study of Surfactant Interface Behavior

作　　者：姚远 成萌 张剑[1] Yao Yuan;Cheng Meng;Zhang Jian(College of Chemistry and Chemical Engineering,Shanxi University,Taiyuan,030006)

机构地区：[1]山西大学化学化工学院,太原030006

出　　处：《化学通报》2024年第10期1169-1180,共12页Chemistry

基　　金：山西省自然科学基金项目(20210302123458)资助。

摘　　要：表面活性剂界面行为研究对于理解和优化多种工业和日常应用如乳液稳定、药物递送、石油采收、清洁产品等的性能和效率至关重要。传统表面活性剂界面行为研究及其应用配方筛选依靠经验和反复实验,但实验研究周期长、耗材量大并且通常只能提供宏观实验现象的数据。近年来,分子动力学模拟技术取得了显著的进步,为表面活性剂领域的研究提供了至关重要的指导。这种方法不仅能够精确模拟出表面活性剂体系的内部结构和热力学特性,还能够实现拓展空间尺度的模拟,从而揭示体系在达到平衡状态时的各种参数,如状态和时间等。本文旨在深入阐述表面活性剂的分子动力学模拟流程,并通过具体实例展示这一技术在研究表面活性剂界面行为中的实际应用与卓越贡献。最后,对分子动力学模拟技术在未来表面活性剂界面行为研究中的发展前景进行了展望,以期为其未来的创新应用提供新的思路与方向。Research on interfacial behavior of surfactants is essential to understand and optimize the performance and efficiency of a variety of industrial and daily applications,such as lotion stability,drug delivery,oil recovery,cleaning products,etc.The study of interface behavior of traditional surfactants and their application formula selection rely on experience and repeated experiments,but the experimental research cycle is long,the material consumption is large,and usually only provides data on macroscopic experimental phenomena.In recent years,molecular dynamics simulation technology has made significant progress,providing crucial guidance for research in the field of surfactants.This method can not only accurately simulate the internal structure and thermodynamic properties of surfactant systems,but also achieve extended spatial scale simulation,thereby revealing various parameters of the system when reaching equilibrium,such as state and time.This article aims to provide an in-depth explanation of the molecular dynamics simulation process of surfactants,and demonstrate the practical application and outstanding contributions of this technology in studying the interface behavior of surfactants through specific examples.Finally,the development prospects of molecular dynamics simulation technology in the study of interfacial behavior of surfactants in the future are discussed,in order to provide new ideas and directions for its innovative applications.

关 键 词：表面活性剂 界面行为 计算化学 分子动力学模拟过程 

分 类 号：TQ423[化学工程]