Molecular dynamics simulations of nanoparticles as lubricant additives: A review

HY Liang and JH Li and YF Bu, COMPUTATIONAL MATERIALS SCIENCE, 259, 114174 (2025).

DOI: 10.1016/j.commatsci.2025.114174

Nanoparticles, as lubricant additives, can significantly enhance the tribological performance of lubricants by reducing friction coefficients and wear, thereby extending the service life of components. A thorough understanding of the interfacial behavior of nanoparticles and the wear failure mechanisms is essential for comprehending the lubrication mechanisms of nanolubricants and for designing high-performance nanolubricants. However, traditional experimental methods face challenges in revealing the lubrication mechanisms of nanoparticles at the micro/mesoscale, and thus simulation methods have been widespread adopted. Molecular dynamics (MD) simulations offer unparalleled methodological advantages in tribological research, enabling the dynamic analysis of physicochemical evolution at friction interfaces with atomic-scale resolution. This review systematically summarizes the progress of MD research on the lubrication mechanisms of nanoparticles in single nanoparticle, multi-nanoparticle, and hybrid nanoparticle systems, while also analyzing the impact of nanoparticle morphology and size parameters on tribological performance.

Return to Publications page