“…where v i is the velocity of the ith atom, e i is the total energy of the ith atom and r i is the coordinate. In [33,34], we developed a Tersoff-potential-based MD code, and discussed the validity of the code. In recent literature, the code has been widely used to investigate the mechanical and thermal properties of carbon nanomaterials, for example carbon nanotubes [33], graphene [35], fullerenes [36,37] and nanopeapods [38].…”
Molecular dynamics simulations were performed to investigate the wrinkling deformation of one single-layer graphane (GA) sheet under shear, and the shear deformation was compared with that of the macromembrane under shear. Furthermore, the thermal conductivity of the wrinkled GA sheet at 300 K was calculated. Moreover, the differences of anti-shear capability and thermal conductance between the GA and another corresponding graphene sheet are discussed. The results show that the solutions of the macromembrane are applicable to predict the wrinkling deformation of the GA sheet under shear and that both the GA and the graphene sheet under shear have comparable anti-buckling capability, whereas the GA sheet has much lower post-buckling load-carrying capacity. By increasing the shear strain, the thermal conductivity of both the GA and the graphene sheets decreases, and under the same shear strain the graphene sheet has higher thermal conductivity than the GA sheet.
“…where v i is the velocity of the ith atom, e i is the total energy of the ith atom and r i is the coordinate. In [33,34], we developed a Tersoff-potential-based MD code, and discussed the validity of the code. In recent literature, the code has been widely used to investigate the mechanical and thermal properties of carbon nanomaterials, for example carbon nanotubes [33], graphene [35], fullerenes [36,37] and nanopeapods [38].…”
Molecular dynamics simulations were performed to investigate the wrinkling deformation of one single-layer graphane (GA) sheet under shear, and the shear deformation was compared with that of the macromembrane under shear. Furthermore, the thermal conductivity of the wrinkled GA sheet at 300 K was calculated. Moreover, the differences of anti-shear capability and thermal conductance between the GA and another corresponding graphene sheet are discussed. The results show that the solutions of the macromembrane are applicable to predict the wrinkling deformation of the GA sheet under shear and that both the GA and the graphene sheet under shear have comparable anti-buckling capability, whereas the GA sheet has much lower post-buckling load-carrying capacity. By increasing the shear strain, the thermal conductivity of both the GA and the graphene sheets decreases, and under the same shear strain the graphene sheet has higher thermal conductivity than the GA sheet.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.