title: Molecular dynamics simulation of temperature profile in partially hydrogenated graphene and graphene with grain boundary.
abstract: Temperature profile in graphene, graphene with grain boundary and vacancy defects and hydrogenated graphene with different percentage of H-atoms are determined using molecular dynamics simulation. We also obtained the temperature profile in a graphene nanoribbon containing two types of grain boundaries with different misorientation angles, θ=21.8° and θ=32.2°. We found that a temperature gap appears in the temperature profile of a graphene nanoribbon with a grain boundary at the middle. Moreover, we found that the temperature profile in the partially hydrogenated graphene varies with the percentage of hydrogens, i.e. the C:H ratio. Our results show that a grain boundary line in the graphene sheet can change the thermal transport through the system which might be useful for controlling thermal flow in nanostructured graphene.
authors.affiliation: Department of Physics, Science and Research Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Erfan
authors.initials: E
authors.lastname: Lotfi
authors.affiliation: Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, Tehran 16788, Iran. Electronic address: mehdi.neekamal@gmail.com.
authors.forename: M
authors.initials: M
authors.lastname: Neek-Amal
authors.affiliation: Department of Physics, Science and Research Branch, Islamic Azad University, Tehran, Iran.
authors.forename: M
authors.initials: M
authors.lastname: Elahi
mesh_terms: D006108:Graphite / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D006865:Hydrogenation; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry; D010084:Oxidation-Reduction; D013696:Temperature
chemical_list: D006108:Graphite; D006859:Hydrogen
keywords: Grain boundaries; Graphene; Hydrogenated graphene; Temperature distribution