Molecular dynamic simulations of the elastic and inelastic surface scattering of nanoparticles

Abstract

Molecular dynamics calculations have been undertaken to simulate the collision of a solid, rotating nanoparticle with a planar, two-dimensional surface at thermal velocities (linear and rotational) equivalent to 500 K. During the course of a collision, mechanisms have been introduced into the simulation process that allows for the dissipation of kinetic energy and for components of linear and angular velocity to couple. Although previous studies of particle–particle collisions have used a similar energy dissipation procedure, in these first calculations on particle–surface collisions, it is found that the mechanism actually facilitates the movement of particles across a surface. It is also shown that the direction of travel of particles on a surface is strongly influenced by their rotational motion.