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Structure and Dynamics of a Graphene Melt

  • Wenjie Xia*
    Wenjie Xia
    Materials Science & Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States
    Center for Hierarchical Materials Design  and  Department of Civil & Environmental Engineering, Northwestern University, Evanston, Illinois 60208-3109, United States
    *E-mail: [email protected]
    More by Wenjie Xia
    Orcidhttp://orcid.org/0000-0001-7870-0128
  • , 
  • Fernando Vargas-Lara
    Fernando Vargas-Lara
    Materials Science & Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States
    More by Fernando Vargas-Lara
  • , 
  • Sinan Keten*
    Sinan Keten
    Department of Civil & Environmental Engineering  and  Department of Mechanical Engineering, Northwestern University, Evanston, Illinois 60208-3109, United States
    *E-mail: [email protected]
    More by Sinan Keten
    Orcidhttp://orcid.org/0000-0003-2203-1425
  • , and 
  • Jack F. Douglas*
    Jack F. Douglas
    Materials Science & Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States
    *E-mail: [email protected]
    More by Jack F. Douglas
    Orcidhttp://orcid.org/0000-0001-7290-2300
Cite this: ACS Nano 2018, 12, 6, 5427–5435
Publication Date (Web):May 22, 2018
https://doi.org/10.1021/acsnano.8b00524
Copyright © 2018 American Chemical Society
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    Abstract

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    We explore the structural and dynamic properties of bulk materials composed of graphene nanosheets using coarse-grained molecular dynamics simulations. Remarkably, our results show clear evidence that bulk graphene materials exhibit a fluid-like behavior similar to linear polymer melts at elevated temperatures and that these materials transform into a glassy-like “foam” state at temperatures below the glass-transition temperature (Tg) of these materials. Distinct from an isolated graphene sheet, which exhibits a relatively flat shape with fluctuations, we find that graphene sheets in a melt state structurally adopt more “crumpled” configurations and correspondingly smaller sizes, as normally found for ordinary polymers in the melt. Upon approaching the glass transition, these two-dimensional polymeric materials exhibit a dramatic slowing down of their dynamics that is likewise similar to ordinary linear polymer glass-forming liquids. Bulk graphene materials in their glassy foam state have an exceptionally large free-volume and high thermal stability due to their high Tg (≈ 1600 K) as compared to conventional polymer materials. Our findings show that graphene melts have interesting lubricating and “plastic” flow properties at elevated temperatures, and suggest that graphene foams are highly promising as high surface filtration materials and fire suppression additives for improving the thermal conductivities and mechanical reinforcement of polymer materials.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acsnano.8b00524.

    • Additional analysis of finite size effects and nanopore size distribution in the graphene melt systems (PDF)

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