Molecular Dynamics Study on the Lubrication Mechanism of the Phytic Acid/Copper Interface Under Loading Condition

To investigate the lubrication mechanism of phytic acid (PA) solution, a “copper–PA solution–copper” confined model with varying concentrations was established. Molecular dynamics (MD) simulations were employed to model the behavior of compression and the confined shear process. By examining the variations in key parameters such as dynamic viscosity, compressibility, radial distribution function, relative concentration distribution, and velocity distribution of PA solutions under different normal loads or shear rates, we elucidated the lubrication mechanism of PA solutions at the molecular level. The results demonstrate that under standard loading conditions, higher PA concentrations facilitate the formation of denser hydrated layers with decreased compressibility compared to free water, thereby significantly enhancing the load-bearing capacity. The shear stress at the solution–copper interface exhibits a substantial increase as the shear rate rises. This phenomenon originates from shear-driven migration of PA to the copper interface, disrupting the hydration layers and weakening hydrogen bonds. Consequently, this reduction in PA–water interactions amplifies slip velocity differences, ultimately elevating interfacial shear stress. The load-bearing capacity of the PA solution and the interfacial shear stress between the PA and copper are critical factors that influence the lubrication mechanism at the PA/Cu interface. This study establishes a theoretical foundation for the design and application of PA solution as a water-based lubricant, which holds significant importance for advancing the development of green lubrication technology.