The exploration of atomistic simulations concerning interfacial phenomena is a vibrant area of research. It focuses on uncovering the intricate behavior and interactions of molecules at interfaces. Through the application of advanced computational techniques, insights are gained into the underlying mechanisms of interfacial phenomena, including wetting, adsorption, and surface reactions. By studying molecular-level processes, this research contributes to the understanding of fundamental physical and chemical phenomena occurring at interfaces. Moreover, it offers opportunities for designing and optimizing interfacial properties in various applications, such as materials science, design of pharmaceutical formulations, and nanotechnology, thereby driving advancements across a multitude of industries.