Forcefields and Modeling of Polymer Coatings and Nanocomposites

Since the discovery of molecular dynamics (MD) simulations, their usage benefited a broad range of researchers and scientists in applied physics, biomaterials, and material science, owing to its greater accuracy and savings in materials wastage. In MD simulations, the interactions among different atoms or molecules present in a system are defined by a so-called forcefield (FF). The past decades have proven that the MD simulations that have carefully employed such FFs can provide useful insights into many biological or chemical questions. This study focuses on a few recently developed and mostly used FFs that researchers employed to gain an atomic-level description. Besides the FF definition, the article discusses the terms composing a classical FF, the optimized potential parameters, the most widely used potentials to predict interactions, and the lines of research to improve them. This article is focused on readers working especially in polymeric coatings and nanocomposites.