Thermo-breathing vibration of carbon nanoscrolls

Abstract

In this study, the thermo-breathing vibration of carbon nanoscrolls (CNSs) is studied by molecular dynamics (MD) simulations and continuum modeling. The breathing vibration strongly depends on the competition between the cohesive energy among the graphene layers of CNSs and the bending energy of CNSs, where the explicit expressions for the total cohesive energy of CNSs are derived by using Gaussian quadrature based on van der Waals interlayer interactions. In particular, the interlayer amplitudes on the breathing vibration of CNSs at different temperatures are obtained by continuum modeling with the equipartition theorem. Checking against our MD simulations shows that the present theoretical model has high accuracy. The analytical solutions show that the temperatures have no effect on the nature frequency of CNSs, but have a great effect on the vibration amplitude of CNSs. The obtained results should be of great importance for understanding the thermo-mechanical vibration of nanosized devices.