表面活性剂溶液行为的粗粒化模拟

Coarse-Grained Molecular Dynamics Simulation of Surfactants in Aqueous Solution

分子动力学模拟技术目前已经成为了研究表面活性剂有序聚集体的不可或缺的工具之一。近几年来,粗粒化模拟方法克服了传统的介观模拟和精细力场模拟的缺点,既能够重现自组装体系的热力学或者结构方面的信息,又极大地拓展了模拟体系所能达到的空间和时间尺度,逐渐成为了计算领域的一个热点。本文综述了近几年来表面活性剂粗粒化分子动力学模拟的最新发展状况,分别就不同粗粒化模型的建模策略、作用势能表达、参数拟合和模型评价等问题作了详细的介绍,并通过实例说明了粗粒化力场对表面活性剂体系的适用性。在此基础上,指出了发展粗粒化力场过程中所面临的一些关键性问题,这对于表面活性剂溶液行为的粗粒化模拟具有重要的意义。

Molecular dynamics simulation has already become one of the indispensable ways to explore the surfactant aggregates in solution. Recent years, coarse-grained methods can both reproduce thermodynamics and structure properties for surfactant systems and extend time and space scale of simulation for overcoming the shortcoming of mesoscale simulation and atomic-scale simulations, which have become one of the focus in the field of computational chemistry. The latest development of coarse-grained molecular dynamics simulation of surfaetants in solution is reviewed briefly in this paper. For each coarse-grained model, the modeling strategy, potential expressions, parameter fitting, and evaluation of force field are introduced in detail, followed by the illustration of validity of coarse-grained force field in surfactant systems. Finally, we also discuss some unresolved critical problems in surfactant coarse-grained models, which would be significant to the further development of coarse-grained simulation in surfactant systems.