Molecular simulations provide an atomic-level view of the oil-water interface, revealing how surfactants and ions reduce interfacial tension to mobilize trapped crude. By modeling these nanoscopic interactions, researchers can optimize Enhanced Oil Recovery (EOR) strategies by predicting how chemical formulations will behave under specific reservoir pressures and temperatures. This computational insight allows for the design of more efficient displacement fluids, bridging the gap between theoretical chemistry and field-scale production.