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Issue 7, 2014

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

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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.

Graphical abstract: Molecular dynamic simulations of the elastic and inelastic surface scattering of nanoparticles

Article information


Submitted
29 Oct 2013
Accepted
22 Dec 2013
First published
02 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 3077-3086
Article type
Paper

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

A. J. Stace, Phys. Chem. Chem. Phys., 2014, 16, 3077 DOI: 10.1039/C3CP54571G

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