© Edoardo Marquis

Understanding the atomistic mechanisms that govern friction is one of the central challenges in modern tribology. Our research relies on first-principles simulations to investigate how surfaces and lubricants interact at the atomic scale, with particular focus on interfacial properties such as adhesion to substrates and intermolecular interactions. These properties arise directly from the interactions between electrons and nuclei governed by the laws of quantum mechanics. Among the many methodologies that explicitly account for electrons and quantized states, Density Functional Theory (DFT) offers the best compromise between accuracy and computational efficiency. DFT simulations allow us to access fundamental quantities that cannot be directly measured during real-time experiments, revealing hidden mechanisms that ultimately influence macroscopic frictional behavior. This approach is demanding but highly rewarding, as it aims to disentangle the key parameters controlling lubrication efficiency within the inherent complexity of tribological systems.

This research area is conducted in close collaboration with the group of Prof. M. Clelia Righi (University of Bologna, Department of Physics), as a leading expert in atomistic simulations of tribological phenomena. Together, we combine the predictive capabilities of DFT simulations with tribological tests performed in our laboratory at TU Wien. Experimental characterizations (including AFM, TEM, SEM, LEIS, XRD, Raman, and XPS) provide complementary evidence, enabling us to link simulation results to real materials behavior. This synergistic approach allows us to uncover mechanistic insights into how lubricants function across different scales and operating conditions.