Unraveling Ice-Solid Interface Rupture Dynamics: Insights from Molecular Dynamics Simulations

Unwanted icing on exposed surfaces poses significant risks, driving the quest for effective anti-icing mechanisms. While fracture mechanics concepts have been developed for designing coatings that weaken the ice-solid interface on soft surfaces, the factors that dictate ice adhesion strength and its counterpart, ice removal force, on hard surfaces remain poorly understood. In this study, we employ molecular dynamics simulations to investigate the interface rupture between ice and a hard solid substrate. The results indicate that the ice adhesion strength is contingent on the length of the ice cube. By examining the shearing behavior, we reveal a nanoscale critical force-bearing length. The shear force required to detach the ice scales proportionally with the length of the ice cube when it is smaller than the critical length. Once the ice cube length exceeds the critical length, the shear force stabilizes at a constant maximum value, revealing the existence of a maximum ice-removal force. The results align with the so-called strength versus toughness-controlled deicing regimes and are in agreement with cohesive zone modeling at the continuum length scale and recent experimental results. Our results extend this understanding to the nanoscale, confirming consistency between macro and micro scales. This consistency suggests that the toughness of the ice-solid interface is intrinsically governed by ice-surface interactions. By unraveling key intrinsic factors and their scale-dependent effects on the interface rupture of ice on surfaces, this study lays a solid theoretical foundation for the design and fabrication of next-generation anti-icing surfaces.