Molecular dynamics simulations on scattering of Ar molecules on smooth and rough surfaces

Abstract

Molecular dynamics method is used to investigate the scattering characteristics of Ar molecule on smooth and rough Pt(100) surface. In this paper, a velocity sampling method is proposed to obtain the tangential momentum accommodation coefficients (TMACs) and the sticking probabilities of gas molecules on smooth and rough surface under different temperature conditions. The results show that the TMAC and the sticking probability decrease with increasing temperature under smooth surface condition. The results of our work are in excellent agreement with the results of the reference for a three-dimensional gas flow in a nanochannel. Unlike the scenario of smooth surfaces, the roughness of rough surfaces greatly promotes the accommodation of tangential momentum between the gas molecules and surfaces. When the roughness becoming larger, the TMAC approaches to 1.0 and the sensitivity to temperature decreases gradually. Unlike the relationship between TMAC and roughness, although the sticking probability of gas molecules increases with roughness increasing, its dependence on temperature does not change. Furthermore, the beam method where the incident velocity and angle are determined is used to quantitatively analyze the scattering characteristics of gas molecules on different surfaces. According to the number of collisions between gas molecule and the surface, we classify the scattering of gas molecules on a smooth surface into two types: single collision scattering and multiple collision scattering. For those gas molecules that experience one collision, their average tangential momentum decreases to a certain extent, however, the gas molecules scattered after multiple collisions tend to maintain the original tangential momentum. For gas molecules reflected from the smooth surface, their velocity distribution exhibits a typical bimodal distribution. The position of the first peak appears at the incident velocity value, and the position of the second peak appears at a velocity value of zero. Regarding rough surfaces, the existence of roughness changes the mode of exchange of momentum and energy between gas molecules and walls, resulting in a significant decrease in the average tangential momentum of gas molecules scattered on rough surfaces. Besides, the more the gas molecules colliding on the surface, the more severe the energy loss after scattering will be. For gas molecules reflected from the rough surfaces, their velocity distribution conforms to the characteristics of Gaussian distribution.