NANOTRIBOLOGICAL SIMULATIONS WITH MOLECULAR DYNAMICS

摘要

The use of molecular dynamics (MD) simulations in nanotribology has made many advances in the past twenty years. While early simulations were limited to hundreds or thousands of atoms undergoing shear at 100 m/s, the current state of the art simulations in nanotribology approach millions of atoms with shear rates that can, in certain cases, match experiment. However, many of the exciting current simulations involve techniques that can be difficult for non-experts to understand. In this tutorial we hope to alleviate some of this confusion by reviewing the basic concepts that form the foundations of molecular dynamics (MD) simulations. This will include both a discussion of the method in general, was well as a focus on the use of MD in nanotribological simulations.