Coarse-grained Dynamics Simulation in Polymer Systems: from Structures to Material Properties

doi:10.1007/s40242-022-2080-3

摘要/Abstract

摘要： Polymers are widely used in our daily life and industry because of their intrinsic characteristics, such as multi-functionality, low cost, light mass, ease of processability, and excellent chemical stability. Polymers have multiscale space-time properties, which are mainly reflected in the fact that the properties of polymer systems depend not only on chemical structure and molecular properties, but also to a large extent on the aggregation state of molecules, that is, phase structure and condensed state structure. Thanks to the continuous development of simulation methods and the rapid improvement of scientific computation, computer simulation has played an increasingly important role in investigating the structure and properties of polymer systems. Among them, coarse-grained dynamics simulations provide a powerful tool for studying the self-assembly structure and dynamic behavior of polymers, such as glass transition and entanglement dynamics. This review summarizes the coarse-grained models and methods in the dynamic simulations for polymers and their composite systems based on graphics processing unit(GPU) algorithms, and discusses the characteristics, applications, and advantages of different simulation methods. Based on recent studies in our group, the main progress of coarse-grained simulation methods in studying the structure, properties and physical mechanism of polymer materials is reviewed. It is anticipated to provide a reference for further development of coarse-grained simulation methods and software suitable for polymer research.

关键词: Polymer, Self-assembly, Glass transition, Polymer nanocomposite, Coarse-grained dynamics simulation

Abstract: Polymers are widely used in our daily life and industry because of their intrinsic characteristics, such as multi-functionality, low cost, light mass, ease of processability, and excellent chemical stability. Polymers have multiscale space-time properties, which are mainly reflected in the fact that the properties of polymer systems depend not only on chemical structure and molecular properties, but also to a large extent on the aggregation state of molecules, that is, phase structure and condensed state structure. Thanks to the continuous development of simulation methods and the rapid improvement of scientific computation, computer simulation has played an increasingly important role in investigating the structure and properties of polymer systems. Among them, coarse-grained dynamics simulations provide a powerful tool for studying the self-assembly structure and dynamic behavior of polymers, such as glass transition and entanglement dynamics. This review summarizes the coarse-grained models and methods in the dynamic simulations for polymers and their composite systems based on graphics processing unit(GPU) algorithms, and discusses the characteristics, applications, and advantages of different simulation methods. Based on recent studies in our group, the main progress of coarse-grained simulation methods in studying the structure, properties and physical mechanism of polymer materials is reviewed. It is anticipated to provide a reference for further development of coarse-grained simulation methods and software suitable for polymer research.

Key words: Polymer, Self-assembly, Glass transition, Polymer nanocomposite, Coarse-grained dynamics simulation

GAO Huimin, SHI Rui, ZHU Youliang, QIAN Hujun and LU Zhongyuan. Coarse-grained Dynamics Simulation in Polymer Systems: from Structures to Material Properties[J]. 高等学校化学研究, 2022, 38(3): 653-670.

GAO Huimin, SHI Rui, ZHU Youliang, QIAN Hujun and LU Zhongyuan. Coarse-grained Dynamics Simulation in Polymer Systems: from Structures to Material Properties[J]. Chemical Research in Chinese Universities, 2022, 38(3): 653-670.

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