运用分子动力论方法研究单原子气体分子 (Xe)在固壁表面 (Pt)的吸附与脱附。在构造了合理的气体分子与固壁表面相互作用势模型之后 ,运用随机经典轨道方法求解气体分子及固壁原子的运动方程 ,得到气体分子的运动轨迹及状态。结果表明 ,气体分子在固壁表面的吸附几率与分子的入射平动能量、壁面温度及气—固相互作用势模型的选取等因素有关 ,气体分子在固壁表面的脱附速率基本满足Arrhenius关系式。 Adsorption and desorption of monatomic gas molecules (Xe) on the solid wall surface (Pt) were studied using molecular dynamics theory. After constructing a reasonable potential model of interaction between gas molecules and solid wall surface, we use the stochastic classical orbital method to solve the equations of motion of gas molecules and solid-wall atoms, and get the trajectories and states of gas molecules. The results show that the adsorption rate of gas molecules on the solid wall surface is related to the molecular incidental translational kinetic energy, the wall temperature and the selection of the gas-solid interaction potential model. The rate of gas molecule desorption on the solid wall basically satisfies the Arrhenius relation formula.