Lubrication Characteristics of Condensed Water Molecules at Solid Surface through Molecular Simulation

This paper presents a numerical analysis of the lubrication characteristics of condensed water molecules on a solid surface by conducting molecular dynamics simulations. We examine two models consisting of a simple hexahedral substrate with and without water molecules to reveal the lubrication mechanism of mono-layered water molecules. We perform a sliding simulation by contacting and translating a single asperity on the substrate under various normal loads. During the simulation, we measure the friction coefficient and atomic stress. When water molecules were interleaved between solid surfaces, atomic stress exerted on individual atom and friction coefficient were smaller than those of model without water molecule. Particularly, at a low load, the efficacy of water molecules in the reduction of atomic stress and friction is remarkable. Conversely, at high loads, water molecules rarely lubricate solid surfaces and fail to effectively distribute the contact stress. We found a critical condition in which the lubrication regime changes and beyond the condition, significant plastic deformation was created. Consequently, we deduce that water molecules can distribute and reduce contact stress within a certain condition. The reduced contact stress prevents plastic deformation of the substrate and thus diminishes the mechanical interlocking between the asperity and the substrate.

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