Reactive Molecular Dynamics Simulation of Graphene-Based Nanomaterials Produced by Confined Heating of Polymer

The graphene-based nanomaterial has great potential as catalyst and supercapacitors. In this paper we study the pyrolysis of polymers in a nanosecond time scale with the reactive molecular dynamics (MD) simulations using ReaxFF potential. It is found that the confined heating will produce graphene-like nanostructures out of two kinds of polymers: polyimide and polyether ether ketone. The peak pressure achieves above 3GPa with a processing temperature of 3000K. It indicates that the local high temperature and pressure can convert polymer to graphene-based nanomaterials without metal catalyst, which may enable large scale production of high performance electrical devices and microreactors with laser scribing method.