分子動力学法による気体分子-固体表面間相互作用の解析 : 第1報, O₂/Graphite系のシミュレーション

抄録

The scattering of an oxygen gas molecule from a graphite surface is simulated using the molecular dynamics method. The numerical simulation is compared with experimental results obtained by scattering a supersonic molecular beam of O₂ from a clean graphite surface in a UHV chamber. The angular distributions of scattered O₂ of both results show good agreement. The translational and rotational energy loss of the gas molecule at the first collision is also analyzed. The rotational energy loss is most affected by the initial rotational energy, and the translational energy loss is most affected by the initial normal translational energy. Both energy losses are also affected by energy transfer. Comparison with a monatomic gas molecule shows that the core size and the potential well are important factors for the scattering distribution and the energy loss of the gas molecule.