Scattering of Noble Gas Molecules and Transition Metal Nanoparticles: A Molecular Dynamics Study

摘要

The drag force exerted on a particle by impinging gas molecules depends on the type of scattering. Momentum exchange is different for the two limiting cases of scattering, namely specular and diffuse scattering. In addition to transport properties, such as the drag force and diffusion coefficient, the scattering outcome has a direct impact on surface reactions, and hence nanoscale catalysis. In previous studies, it was shown that the origin of diffuse gas- particle scattering is the adsorption of the gas molecule onto the particle. Adsorption is a result of gas-particle intermolecular interactions and the ability of the particle to accommodate the incident collision energy. For this reason, the scattering outcome will depend on the nature of the gas-particle pair, in addition to temperature and intermolecular potential. Here we report a molecular dynamics study for 4 noble gases (He, Ne, Ar, Kr) and a Silver nanoparticle with the aim of quantifying the scattering outcome on the mass of the gas molecules, the size of the particle and the binding energy of the gas-particle pair.