Within these studies, atomic-scale molecular dynamics simulations have been performed to analyze the behavior of water droplets and ice clusters on hydrophilic and hydrophobic surfaces subjected to high-frequency vibrations. The methodology applied herewith aimed at understanding the phenomena governing the anti-icing and deicing process enabled by surface acoustic waves (SAWs). The complex wave propagation was simplified by in-plane and out-of-plane substrate vibrations, which are relevant to the individual longitudinal and transverse components of SAWs. Since the efficiency of such an active system depends on the energy transfer from the vibrating substrate to water or ice, the agents influencing such transfer as well as the accompanying phenomena were studied in detail. Apart from the polarization of the substrate vibrations (in-plane/out-of-plane), the amplitude and frequency of these vibrations were analyzed through atomic-scale modeling. Further, the surface wettability effect was introduced as a critical factor within the simulation of water or ice sitting on the vibrating substrate. The results of these studies allow identification of the different phenomena responsible for water and ice removal from vibrating surfaces depending on the wave amplitude and frequency. The importance of substrate wetting for anti-icing and deicing has also been analyzed and discussed concerning the future design and optimization of SAW-based systems.