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Molecular dynamics approach on the hygroelastic behavior of epoxy/graphene nanocomposites

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Abstract

Hygroscopic aging causes swelling, degradation of mechanical and interfacial properties in thermosetting epoxy polymers, which eventually lead to a fast fracture at the interface in nanocomposite. Since the epoxy is a widely used high performance thermoset polymer for aerospace structures, durability analysis is necessary for the sake of maintenance and stability of the structures. In this study, the hygroelastic behavior of pure epoxy and epoxy/graphene nanocomposite is investigated through atomistic molecular dynamics (MD) simulation. To determine the hygroelastic behavior of epoxy materials, amorphous molecular unit cells of pure epoxy and epoxy/graphene nanocomposites with its highest possible cross-linking ratio and moisture contents of 0 and 2 wt% are considered. Through the classical ensemble simulations, diffusion coefficient of water in matrix, coefficient of moisture expansion (CME) and elastic modulus of pure epoxy and epoxy/graphene nanocomposites are determined.

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Authors and Affiliations

  1. Department of Energy Engineering, Chung-Ang University, Seoul, 06974, Korea

    Sunyong Kwon

  2. The 4th R&D Institute–4, Agency for Defense Development, Daejeon, Korea

    Man Young Lee

  3. Department of Energy Systems Engineering, Chung-Ang University, Seoul, 06974, Korea

    Seunghwa Yang

Authors
  1. Sunyong Kwon
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  2. Man Young Lee
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  3. Seunghwa Yang
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Corresponding author

Correspondence to Seunghwa Yang.

Additional information

Recommended by Associate Editor Heung Soo Kim

Sunyong Kwon received bachelor degree of engineering and chemistry at Chung-Ang University, Korea in 2017. She is currently a master degree student of the graduate school of engineering at Chung-Ang University. Her research interests are molecular modeling of multifunctional nanocomposites for long time durability.

Seunghwa Yang is an Assistant Professor at Chung-Ang University, Seoul, Korea, since 2015. He received doctoral degree of mechanical engineering at Seoul National University in 2011. His major research fields are atomistic modeling of soft materials, sequential multiscale modeling of multifunctional composites, nanocarbon defect engineering, and micromechanics.

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Kwon, S., Lee, M.Y. & Yang, S. Molecular dynamics approach on the hygroelastic behavior of epoxy/graphene nanocomposites. J Mech Sci Technol 33, 741–747 (2019). https://doi.org/10.1007/s12206-019-0128-1

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  • DOI: https://doi.org/10.1007/s12206-019-0128-1

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