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.
Highlights
There are many examples in chemistry, physics, and biology where collisions between small particles and solid surfaces have important implications for the deposition and accumulation of nano-scale material.[1]
Most theoretical models depicting the collision of a nanoparticle or a large molecule, such as a peptide, with a solid surface have taken the form of finite collections of atoms held together with a suitable interatomic potential, colliding with a surface that it is frequently represented by an appropriate Lennard-Jones or van der Waals potential.[10,11,12,13,14,15,16,17,18,19,20,21]
Simulations are limited to a single particle on a planar surface; subsequent publications will address the topics of corrugated surfaces and many-particle systems.[42]
Summary
There are many examples in chemistry, physics, and biology where collisions between small particles and solid surfaces have important implications for the deposition and accumulation of nano-scale material.[1]. Reported here are the results of a series of molecular dynamics calculations where the trajectories of single solid particles impacting on a planar solid surface have been followed up to a point where the particles come to rest.
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