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Structure and Dynamics of a Graphene Melt

Wenjie Xia's picture

Wenjie Xia, Fernando Vargas-Lara, Sinan Keten, Jack F. Douglas

ACS Nano (2018), https://pubs.acs.org/doi/abs/10.1021/acsnano.8b00524

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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