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Progress in Chemistry 2012, Vol. Issue (10): 1890-1896 Previous Articles   Next Articles

• Review •

Coarse-Grained Molecular Dynamics Simulation of Surfactants in Aqueous Solution

Chen Jingfei1,3, Hao Jingcheng1,2*   

  1. 1. State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;
    2. Key Laboratory of Colloid and Interface Chemistry, Shandong University, Ministry of Education, Jinan 250100, China;
    3. University of Chinese Academy of Sciences, Beijing 100049, China
  • Received: Revised: Online: Published:
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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. Contents 1 Introduction
2 Martini coarse grained force field
2.1 Non-bonded interaction
2.2 Bonded interaction
2.3 Simulating surfactant self-assembly with martini force field
3 Shinoda et al. coarse grained force field
4 Other coarse grained methods
5 Conclusion and outlook
Key words: surfactants, molecular dynamics simulation, coarse-grained, Martini force field

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