Tribological Performance Under Silica Debris in PAO–Fe Interfaces: An Atomistic Study

Silica-rich dust intrusion is a persistent challenge for lubrication systems in agricultural machinery, where abrasive third-body particles can accelerate wear and shorten component service life. Here, molecular dynamics simulations are employed to elucidate how SiO2 nanoparticle contamination degrades polyalphaolefin (PAO) boundary lubrication at the atomic scale. Two confined sliding models are compared: a pure PAO film and a contaminated PAO film containing 7 wt% SiO2 nanoparticles between crystalline Fe substrates under a constant normal load and sliding velocity. The contaminated system exhibits a higher steady-state friction force, faster lubricant film disruption and migration, and consistently higher interfacial temperatures, indicating intensified energy dissipation. Substrate analyses reveal deeper and stronger von Mises stress penetration, increased severe plastic shear strain, elevated Fe potential energy associated with defect accumulation, and reduced structural order. Meanwhile, PAO molecules store more intramolecular deformation energy (bond, angle, and dihedral terms), reflecting stress concentration and disturbed shear alignment induced by nanoparticles. These results clarify the multi-pathway mechanisms by which abrasive SiO2 contaminants transform PAO from a protective boundary film into an agent promoting abrasive wear, providing insights for designing wear-resistant lubricants and improved filtration strategies for particle-laden applications.