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

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Chemical Research in Chinese Universities Aims and scope

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.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos.21833008, 21873040, 22133002, 22003019 and 22103028).

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Authors and Affiliations

  1. State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun, 130012, P. R. China

    Huimin Gao, Rui Shi, Youliang Zhu, Hujun Qian & Zhongyuan Lu

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  1. Huimin Gao
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  2. Rui Shi
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  3. Youliang Zhu
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  4. Hujun Qian
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  5. Zhongyuan Lu
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Correspondence to Hujun Qian or Zhongyuan Lu.

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Gao, H., Shi, R., Zhu, Y. et al. Coarse-grained Dynamics Simulation in Polymer Systems: from Structures to Material Properties. Chem. Res. Chin. Univ. 38, 653–670 (2022). https://doi.org/10.1007/s40242-022-2080-3

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