表面活性剂自组装的分子动力学模拟进展

Recent Developments of Molecular Dynamics Simulation for Assembly in Surfactant Solution

摘要:

随着软硬件技术的快速发展，分子动力学模拟技术已经发展成为一种成熟的从分子原子尺度揭示复杂体系相互作用的方法，在表面活性剂自组装的研究中得到广泛的应用。本文关注于分子动力学模拟技术在表面活性剂自组装方面的研究进展，分别对表面活性剂不同形貌的聚集体的形成过程，聚集体的结构以及聚集体的性能等方面的研究进行了归纳分析，总结了其自组装的微观机制和动态形成过程。在此基础上指出了分子动力学模拟技术在研究表面活性剂聚集体中存在的问题和今后发展的方向。

Abstract:

With the rapid development of software and hardware technology, molecular dynamics simulation technology has developed into a mature method to reveal the interaction of complex systems from the molecular atomic scale, which has been widely used in the research of surfactant self-assembly.This paper focuses on the research progress of molecular dynamics simulation technology in the self-assembly of surfactants, the formation of self-assembled bodies with different morphologies of surfactants, the structure of self-assembled bodies and the performance of self-assembled bodies. The research conducted an inductive analysis and summarized the underlying mechanism and dynamic formation process of self-assembly.On this basis, the problems of molecular dynamics simulation technology in the study of surfactant assembly and the future development direction are pointed out.