Computational modeling of gas-surface interaction

In this study, a new computational modeling of the gas-surface interaction is proposed to explain the results of the scattering experiments of molecular beams from solid surfaces, especially from industrial surfaces. The characteristic feature of the model is to settle the adsorbed gas layer and the collision layer which involve adsorbed molecules and surface molecules, respectively. Incident molecules experience force due to the gas-solid potential gradient, changing their trajectories which is computed by Molecular Dynamics method. The gas molecules are scattered from the surfaces after collisions with adsorbed or surface molecules. The simulated results are compared with the experimental ones: i.e., flux distributions, TOF spectra and the average energy of scattered molecules.