Molecular simulations of charged complex fluids: A review

doi:10.1016/j.cjche.2020.11.036

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

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 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:2021-05-13 Published:2021-03-28
Contact: Jian Zhou
Supported by:
This work was supported by the National Natural Science Foundation of China (21776093, 21376089, 41976203, 21506178, 21908066).

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 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

通讯作者: Jian Zhou
基金资助:
This work was supported by the National Natural Science Foundation of China (21776093, 21376089, 41976203, 21506178, 21908066).

Abstract

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

摘要： 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.

关键词: Molecular simulation, Complex fluid, Charged system, Soft matter, Electrostatic interaction

Zhiyong Xu, Zhongjin He, Xuebo Quan, Delin Sun, Zhaohong Miao, Hai Yu, Shengjiang Yang, Zheng Chen, Jinxiang Zeng, Jian Zhou. Molecular simulations of charged complex fluids: A review[J]. Chinese Journal of Chemical Engineering, 2021, 29(3): 206-226.

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Molecular simulations of charged complex fluids: A review

Molecular simulations of charged complex fluids: A review

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