In recent decades, nanoparticles have attracted a lot of interest among researchers in various fields. They can influence an atom’s atomic, electrical, and magnetic characteristics. Alongside traditional characterization techniques, several computational approaches were developed starting from the 1990s to forecast their atomistic characteristics on a scale that might be challenging to predict from experimental methods. One of these is the Molecular Dynamics (MD) simulation approach, which is used to estimate the atom’s structural dynamics during coarsening and aggregation. In this paper, we provide a detailed overview of the ZnS nanoparticles and their structural characteristics as determined by MD Simulations. ZnS is a semiconductor with two polymorphs, Sphalerite and Wurtzite, which may be interconverted under appropriate circumstances. We assess the applicability of computer simulations to predict the mechanical characteristics of ZnS using a variety of interatomic potentials. We also discuss the use of parallel processing and several examples of new advancements in MD simulation techniques. We discuss several processes such as nanoparticle aggregation, nanoparticle coarsening, and phase change to name a few. We also compare experimental data with the simulation model to emphasize the applicability of computational techniques in nanoparticle and semiconductor research.

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