Application of graphdiyne nanofluid enabling high-performance lubricating performance: Experimental and molecular dynamics simulation study

JQ He and CL Wang and HJ Tang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 726, 137955 (2025).

DOI: 10.1016/j.colsurfa.2025.137955

This study systematically investigates the lubrication performance and mechanism of graphdiyne (GDY) nanofluids through four-ball tribological experiments and molecular dynamics (MD) simulations. GDY nanofluids with concentrations ranging from 0.1 to 0.5 wt% were prepared. Four-ball tribological tests revealed that 0.4 wt % GDY nanofluid reduced the coefficient of friction (COF) by 30.1 % and minimized wear scar diameter (WSD) compared to the base-fluid, outperforming graphene oxide (GO) nanofluid at equivalent concentrations. MD simulations demonstrated that GDY nanosheets significantly lowered interfacial shear stress (29.1 % reduction) and temperature by facilitating interlayer sliding and acting as diffusion barriers for oxidative molecules (O2/ H2O). The optimal lubrication was attributed to four synergistic mechanisms: (1) interlayer sliding of GDY consuming shear energy, (2) polishing effect of nanoparticle smoothing surface asperities, (3) self-repairing of surface defects via adsorbed functional groups, and (4) in-situ formation of a protective lubricating film composed of fine GDY debris, Fe oxides and sintered amorphous carbon. These findings establish GDY as a superior nano-additives for high-performance lubricants.

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