物理化学学报 >> 2003, Vol. 19 >> Issue (10): 986-992.doi: 10.3866/PKU.WHXB20031022

综述 上一篇    

计算机模拟技术在表面活性剂研究中的应用

李一鸣;苑世领;徐桂英   

  1. 山东大学胶体与界面化学教育部重点实验室,济南 250100
  • 收稿日期:2003-04-24 修回日期:2003-06-24 发布日期:2003-10-15
  • 通讯作者: 徐桂英 E-mail:xuguiying@sdu.edu.cn

Applications of Computer Simulation in the Study of Surfactant System

Li Yi-Ming;Yuan Shi-Ling;Xu Gui-Ying   

  1. Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan 250100
  • Received:2003-04-24 Revised:2003-06-24 Published:2003-10-15
  • Contact: Xu Gui-Ying E-mail:xuguiying@sdu.edu.cn

摘要: 根据表面活性剂溶液行为的模拟所需的时间和空间尺度,介绍了三种主要的计算机模拟方法:原子模拟、粗粒模拟和介观模拟.综述了这些模拟方法在表面活性剂单体、缔合体系及与聚合物相互作用等研究中的应用.指出了用计算机模拟方法研究表面活性剂体系的发展前景.

关键词: 表面活性剂, 计算机模拟, 原子模拟, 粗粒模拟, 介观模拟

Abstract: According to the size of time and space of computer simulation about surfactant solution behavior, three methods, such as atomistic simulation, coarse-grain simulation and mesoscopic simulation, were introduced. Applications of these simulation methods on surfactant monomer, surfactant aggregates, and the interaction between surfactants and polymers are summarized. The futural development of the application of computer simulation to study surfactants is also referred to.

Key words: Surfactants, Computer simulation, Atomistic simulation, Coarse-grain simulation, Mesoscopic simulation