Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. Furthermore, the phonon frequency and the change of the micro-structure of GNRs, such as band angel and bond length, are analyzed to explore the tendency of thermal conductivity. The results show that the main influence of shear strain is on the in-plane phonon density of states (PDOS), whose G band (higher frequency peaks) moved to the low frequency, thus the thermal conductivity is decreased. The unique thermal properties of GNRs under shear strains suggest their great potentials for graphene nanodevices and great potentials in the thermal managements and thermoelectric applications.

In the present work, the wettability of defective graphene oxide (GO) film is studied by molecular dynamics simulations. A water droplet is deposited on the surface of a graphene oxide membrane, and the contact angle is measured by fitting the liquid–vapor interface. Although pristine graphene has few hydrophobic properties with a contact angle of 95°, graphene oxide presents more hydrophilic properties, due to the stronger hydrogen bonds interactions at the interface. Moreover, the introduction of vacancy defects at the graphene oxide surface decreases the wettability of graphene oxide. We find that the contact angle of graphene oxide increases from 70° to 82°, with a defective concentration from 0% to 10%. Our results will help provide a new method for controlling the wetting properties of GO and its additional capabilities in device design for applications.