MD exploration on the mechanical, thermal and tribological properties of PTFE reinforced by CuO, ZrO2 and SiO2 nanoparticles

Purpose The purpose of this paper is to investigate the effect of 3 wt.% copper oxide (CuO), zirconium dioxide (ZrO2) and silicon dioxide (SiO2) nanoparticles on the mechanical, thermal and tribological properties of polytetrafluoroethylene (PTFE) composites from an atomic level. Design/methodology/approach Effects of CuO, ZrO2 and SiO2 on the mechanical, thermal and tribological properties of PTFE were studied by molecular dynamics (MD) simulations to explore the inherent mechanisms from an atomic level. Cu/polymer/Cu sandwich models were sheared for friction function. Findings Among the three nanoparticles, 3 wt.% ZrO2 has the best enhancing effect on the mechanical and thermal properties of PTFE, with the Young’s modulus and shear modulus increasing by 376.3% and 197.1%, respectively. And ZrO2/PTFE has the best compressive resistance. It is 61.37% higher than pure PTFE. ZrO2/PTFE has the highest glass transition temperature. It is 43 K higher than pure PTFE. Also, 3 wt.% CuO/PTFE can effectively reduce the friction coefficient of PTFE by 68.7%. The increase in glass transition temperature and mechanical properties reduces the coefficient of friction, as stronger nanoparticle adsorption weakens their interaction with the frictional interface. Originality/value This study reveals the mechanism of CuO, ZrO2 and SiO2 on the mechanical, thermal and tribological behavior of PTFE by MD simulation. Peer review The peer review history for this article is available at: https://publons.com/publon/10.1108/ILT-06-2025-0276/