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Molecular dynamics simulation of tension of polymer composites reinforced with graphene and graphene oxide

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Abstract

This study utilized molecular dynamics simulation to investigate the mechanical properties of polymer, graphene, graphene oxide, and their composites. Polypropylene, polyethylene, and polyvinyl alcohol reinforced with graphene and graphene oxide were modeled to investigate their mechanical properties. The simulation results revealed that adding graphene and graphene oxide significantly improved the tensile strength and Young’s modulus of the polymer matrices compared to the unfilled polymers. Moreover, a polymer reinforced by a single layer of graphene oxide demonstrated higher tensile strength than a composite containing multiple graphene oxide layers due to the formation of agglomerate, inadequate interface bonding and dispersion. Overall, the molecular dynamics models provided valuable insights into how the microstructure influences the mechanics of these nanocomposites, offering guidance for developing high-performance polymer materials through rational nanofiller design and processing.

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All data regarding the simulation and modeling are available on request.

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Acknowledgements

This work described in this paper was supported by 111 Project of China (Grant No. B18062) and the Fundamental Research Funds for the Central Universities (Grant No. 2022CDJQY-009).

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No funding was received for conducting this study.

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Author notes

  1. Khalfani Juma Mofu and Yi-Fan Wei have contributed equally to this work.

Authors and Affiliations

  1. Key Laboratory of New Technology for Construction of Cities in Mountain Area, Chongqing University, Ministry of Education, Chongqing, 400045, China

    Yan-Gao Hu

  2. School of Civil Engineering, Chongqing University, Chongqing, 400045, China

    Khalfani Juma Mofu, Yi-Fan Wei, Jemal Fahmi Awol & Yan-Gao Hu

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  1. Khalfani Juma Mofu
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  2. Yi-Fan Wei
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Contributions

KJM contributed to investigation, software, and methodology. Y-FW and KJM contributed equally to this work. JFA contributed to writing and editing. Y-GH contributed to conceptualization, methodology, writing-original draft, and writing-review and editing.

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Correspondence to Yan-Gao Hu.

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Mofu, K.J., Wei, YF., Awol, J.F. et al. Molecular dynamics simulation of tension of polymer composites reinforced with graphene and graphene oxide. Acta Mech (2024). https://doi.org/10.1007/s00707-024-03942-x

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