Computational approach for investigating nanoscale interfacial ice adhesion trends

A Vincent and M Pervier and H Pervier and D Nalianda, RSC ADVANCES, 13, 36088-36097 (2023).

DOI: 10.1039/d3ra04854c

For developing high performance, low-energy ice protection systems, it is vital to understand the icing physics at the interface of the ice and substrate. Macroscopic experiments have known limitations when it comes to explaining the adhesion characteristics of ice. There is a need to look at the microscale behaviour of ice and how it interacts with the surface it adheres on. The article describes application of molecular dynamics to the ice-substrate problem by modelling two major modes of ice adhesion test - tensile and shear tests, which are used for ice adhesion strength determination. The coarse-grained model of water is nucleated to form ice at the temperature which is designated for ice adhesion test on a macroscopic level. Steered molecular dynamics (SMD) is then applied to the nucleated ice cube to then obtain tensile and shear adhesion strengths over various FCC surface morphologies that represent the crystal structure of metallic substrates. The results obtained from the adhesion simulations are then used to compare the nanoscale trends on ice adhesion to the macroscale ice adhesion trends. The simulation results show that while contact area and temperature variations have similar trends to the observed macroscopic trends, other variations like tensile and shear loading rate variation at the nanoscale are not directly understood from macroscopic interpretations of ice adhesion. For developing high performance, low-energy ice protection systems, it is vital to understand the icing physics at the interface of the ice and substrate. This can be achieved by modelling the interface at nanoscale and then studying the adhesion trends.

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