Molecular Dynamics of Ice Ih Impacts on FCC Metals: Interfacial Melting and an Anti-Icing Index of Merit

Ice adhesion on exposed structures remains a major operational challenge, motivating the search for passive, material-based anti-icing strategies. Molecular Dynamics offers a controlled way to investigate ice-surface interactions beyond the limits of experimental setups. In this work, we develop a simulation framework to model the impact of solid hexagonal ice droplets on metallic substrates. Ice impacts are simulated across a range of velocities (10–120 m/s), temperatures (120–250 K), and face-centered cubic surface materials (gold, copper, silver, aluminum, and nickel). Using LAMMPS, mW water force field, EAM/Alloy metal potentials, and Lennard-Jones water-surface interactions, we quantify phase evolution through angular order parameter and quasi-liquid layer measurements, complemented by the CHILL+ algorithm in OVITO. By isolating all external factors, we show that melting increases with velocity and temperature and correlates with substrate properties: metals with high thermal diffusivity and low Young’s modulus tend to de-crease post-collision ice melting. The ratio of the former to the latter, a derived index of merit Υ, significantly correlates with melting percentage and identifies silver as the most effective anti-ice material examined. Statistical analyses strongly suggest that these surface properties influence interfacial melting, supporting the use of this modelling framework for screening and designing anti-icing materials.