Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

Interest in atomic scale computational simulations of multi-phase systems has grown as our
ability to simulate nanometer-sized systems has become commonplace. The recently …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Solid silicon monoxide is an amorphous material which has been commercialized for many
functional applications. However, the amorphous structure of silicon monoxide is a long …

Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …

Nanotechnology, science, and engineering spearhead the 21st century revolution that is
leading to fundamental breakthroughs in the way materials, devices, and systems are …

There is a continuing growth of interest in the computer simulation of materials at the atomic
scale, using a variety of academic and commercial computer programs. In all such programs …

The structural properties of amorphous aluminum oxide (Al 2 O 3) have been investigated by
means of the molecular dynamics technique. The simulations were done in a …

Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics
approach based on dynamic charge transfer among atoms. Structural and dynamic …

This article reviews recent advances in the development of reactive empirical force fields or
potentials. In particular, we compare two widely used reactive potentials with variable …