Molecular dynamics simulation of temperature profile in partially hydrogenated graphene and graphene with grain boundary

(a) The model that shows the hot (red) and the cold (blue) regions in LAGBII system (graphene with grain boundary) with TH = 310 K and TC = 290 K. (b) The MD results for the temperature profile in the systems with LAGBI and LAGBII grain boundaries (symbols) and corresponding linear fits (solid lines). The gray rectangle refers to the position of grain boundary. A clear temperature gap is appeared in the mid-point. 118