Analysis of the Ice/Quartz Interface under Compression and Shearing Using Molecular Dynamics Simulations

YF Huang and LJ Yang and EL Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2289-2297 (2025).

DOI: 10.1021/acs.jpcb.4c06302

Molecular dynamics simulations were performed to investigate the properties of the ice/quartz interface. The premelting liquid at the interface, which behaves as a nanofluid, plays an important role in both the compression and shearing processes. The results reveal that the sliding velocity, compression, and temperature are crucial factors in analyzing the shear process at the interface and quantifying shear stress. The microscopic mechanisms underlying these effects are closely tied to the formation and evolution of the premelting layer. Specifically, the effect of sliding velocity shows a logarithmic relationship between shear stress and shear rate in the premelting liquid, which is attributed to the shear thinning behavior of the premelting layer. Compression and temperature affect the thickening of the premelting layer, leading to a decrease in shear stress as the normal stress increases. Furthermore, when the premelting layer is sufficiently thick, shear stress is observed to act in the direction opposite to sliding. This study offers an atomic-scale understanding of the ice/quartz interface and connects the findings to tribological and hydrodynamic theory.

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