Molecular Dynamics Study on Behavior of Hydrocarbon Molecules in Hydrogen Atom Gas

Carbon chains are produced from a graphite (0 0 0 1) surface due to hydrogen atom sputtering. The carbon chains do chemical reaction with hydrogen ion in edge plasma. In this paper, the chemical reaction of the carbon chains in the hydrogen atom gas, which substitutes for hydrogen plasma, was investigated by the use of molecular dynamics simulation with modified Brenner reactive empirical bond order potential. In the case at temperature 10 K, all carbon chains were broken and they changed into atoms. In the case at temperature 10 K, the carbon chains changed into CH and C2Hx molecules. In the case at temperature 10 K, the carbon chains brought about different reactions between the two sorts of temperature control methods. The carbon chains maintained their chain structures Langevin thermostat and thermal wall in the system of the Langevin thermostat, while the carbon chains changed into C2Hx, C3Hx and C4Hx in the system of the thermal wall. This difference expects that chemical reaction in MD simulation strongly depends on temperature control method in general.