Molecular dynamics simulations of nanoparticles

Abstract

A review of molecular dynamics simulation studies of nanoparticles is presented. While research on nanoparticles and their usage in industries, healthcare, and biomedical sciences has been very active, real time observation and analysis of some dynamical and thermodynamic properties and physical mechanisms underlying many of the special characteristics of various nanoparticles are not easily achieved experimentally. Due to the rapid development of the computational algorithms and available computational resources to scientific researchers and relatively small sizes of nanoparticles, molecular dynamics (MD) simulations, together with other computational methods, occupy an increasingly important niche in this rapidly developing and expanding field. As part of the Annual Reports, the focus of this review is on the research published during the last year. A brief survey of fundamentals of MD simulations is given first, followed by how various MD methodologies are utilized for the investigations of the nucleation and melting behavior of various metallic nanoparticles, for the understanding of structural and physiochemical properties of metal oxide and semiconductor nanoparticles; and for the studies of interactions of nanoparticles with their surrounding materials and among themselves. The role of multiscale modeling, involving both methods and applications, in nanoparticle research is discussed. The challenges and opportunities in the future are briefly discussed at the end.