Molecular dynamics simulation of thermal de-icing on a flat surface

The accumulation of ice has adverse effects on human activities but the dynamic mechanism of icing and de-icing has not been well clarified. Herein, molecular dynamics (MD) simulations and the analysis methods of the hydrogen bond and the tetrahedral order parameter are used for the first time to investigate the underpinning physics and visualize the thermal de-icing process on a flat wall from the molecular level. The effects of ice thickness (H), wall temperature (T_w) and wettability on the thermal de-icing process are examined. The results indicate that the ice starts to melt from its mantle and then proceeds inwards. The energy consumption of thermal de-icing can be modelled as a bilinear function of T_w and H. The melting time is almost bilinear with respect to H and 1/(T_w-273.15K), and converges to a constant value at T_w⩾313.15K. When adopting a hydrophobic surface, which is generally considered as icephobic and prevents the ice accretion, more time and almost constant energy are required to melt the ice. By revealing thermal de-icing processes on a hot surface at the molecule level, this work offers guidance for the development of de-icing techniques and devices applied extensively in engineering applications.