Molecular simulations investigate the fundamental physics of nanoparticle wetting by calculating atomic-level adhesion energies and contact angles at the interface of particles, liquids, and substrates. These studies are essential for engineering self-cleaning coatings and high-efficiency heat exchangers, as they reveal how surface nanostructures govern the transition between the Wenzel and Cassie-Baxter states. By modeling the dynamic spreading and pinning of droplets at the nanoscale, researchers can design "smart" materials with switchable wettability for applications in biotechnology and microelectronic cooling.