Zhengrong Guo

Edge Forces in Contacting Graphene Layers

Temperatureand stiffness-dependent edge forces offer new mechanisms of designing nanodevices driven by temperature and stiffness gradients. Here, we investigate the edge forces in a graphene nanolayer on a spring supported graphene substrate based on molecular dynamics (MD) simulations. The dependences of the edge forces on the temperature and stiffness of the substrate are discussed in detail. Special attention is paid to the effect of the out-of-plane deformation of the substrate on the constituent edge forces and the resultant edge force. The results show that the deformation may lead to a significant redistribution of the constituent edge forces but does not change the resultant edge force, suggesting that particular caution should be exercised in designing nanodevices based on sliding graphene layers to avoid potential edge damage. [DOI: 10.1115/1.4031085]

Gas-like adhesion of two-dimensional materials onto solid surfaces

The adhesion of two-dimensional (2D) materials onto other surfaces is usually considered a solid-solid mechanical contact. Here, we conduct both atomistic simulations and theoretical modeling to show that there in fact exists an energy conversion between heat and mechanical work in the attachment/detachment of two-dimensional materials on/off solid surfaces, indicating two-dimensional materials adhesion is a gas-like adsorption rather than a pure solid-solid mechanical adhesion. We reveal that the underlying mechanism of this intriguing gas-like adhesion is the configurational entropy difference between the freestanding and adhered states of the two-dimensional materials. Both the theoretical modeling and atomistic simulations predict that the adhesion induced entropy difference increases with increasing adhesion energy and decreasing equilibrium binding distance. Our findings provide a fundamental understanding of the adhesion of two-dimensional materials, which is important for designing two-dimensional materials based devices and may have general implications for nanoscale efficient actuators.

Extremely high thermal conductivity anisotropy of double-walled carbon nanotubes

Based on molecular dynamics simulations, we reveal that double-walled carbon nanotubes can possess an extremely high anisotropy ratio of radial to axial thermal conductivities. The mechanism is basically the same as that for the high thermal conductivity anisotropy of graphene layers - the in-plane strong sp2 bonds lead to a very high intralayer thermal conductivity while the weak van der Waals interactions to a very low interlayer thermal conductivity. However, different from flat graphene layers, the tubular structures of carbon nanotubes result in a diameter dependent thermal conductivity. The smaller the diameter, the larger the axial thermal conductivity but the smaller the radial thermal conductivity. As a result, a DWCNT with a small diameter may have an anisotropy ratio of thermal conductivity significantly higher than that for graphene layers. The extremely high thermal conductivity anisotropy allows DWCNTs to be a promising candidate for thermal management materials.