Chinese Journal of Chemical Engineering ›› 2021, Vol. 29 ›› Issue (3): 206-226.doi: 10.1016/j.cjche.2020.11.036

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Molecular simulations of charged complex fluids: A review

Zhiyong Xu1, Zhongjin He2, Xuebo Quan1, Delin Sun3, Zhaohong Miao1, Hai Yu1, Shengjiang Yang1, Zheng Chen1, Jinxiang Zeng1, Jian Zhou1   

  1. 1 School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, PR China;
    2 National Center for International Research on Deep Earth Drilling and Resource Development, Faculty of Engineering, China University of Geosciences, Wuhan 430074, China;
    3 Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
  • Received:2020-09-13 Revised:2020-11-17 Online:2021-03-28 Published:2021-05-13
  • Contact: Jian Zhou
  • Supported by:
    This work was supported by the National Natural Science Foundation of China (21776093, 21376089, 41976203, 21506178, 21908066).

Abstract: Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges, such as ions, piezoelectric materials, ionic liquids, ionic surfactants, polyelectrolytes, zwitterionic materials, nucleic acids, proteins, biomembranes and etc., where the electrostatic interactions are of special significance. Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models. Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics. Currently, two major challenges remain in the application field of electrostatic interactions in molecular simulations; (i) improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations; (ii) revealing the role of electrostatic interactions in regulating the specific properties of complex fluids. In this review, the calculation methods of electrostatic interactions, including basic principles, applicable conditions, advantages and disadvantages are summarized and compared. Subsequently, the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained. Finally, challenges and perspective on the computational study of charged systems are given.

Key words: Molecular simulation, Complex fluid, Charged system, Soft matter, Electrostatic interaction