Dynamics of Wrinkle-Ridge Transition in Graphene Supported on a Polymer: Quantum Molecular Dynamics Simulations*

Miura-ori pattern is seen in nature be it the unfolding of a leaf or opening and closing of insect wings. Similar patterns in the form of wrinkles and ridges are also observed in biaxially compressed rigid thin films supported on soft substrates.  We have investigated the formation of wrinkles and ridges in graphene placed on a polyethylene substrate using quantum molecular dynamics (QXMD) simulation. QXMD is a massively parallel quantum molecular dynamics software with various “eXtensions” such as non-adiabatic dynamics for the study of light-induced electronic excitations. In our QXMD simulations, we have seen the formation of wrinkles and ridges in biaxially compressed graphene sheets and calculated the electronic density of states and stress and strain distributions in wrinkle and ridge states. We will also present results of large-scale classical molecular dynamics simulations of wrinkle and ridge states of graphene on the polyethylene substrate.