Coarse-Grained Molecular Dynamics Simulation of Surfactants in Aqueous Solution

JF Chen and JC Hao, PROGRESS IN CHEMISTRY, 24, 1890-1896 (2012).

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 surfactants 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.

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