SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 50: Poster Session IV: Tribology: Surfaces and nanostructures II

O 50.3: Poster

Dienstag, 2. März 2021, 13:30–15:30, P

Advancing lubricant materials by first principles material design — •Maria Clelia Righi, Stefan Peeters, Giulio Fatti, Gabriele Losi, Michele Cutini, Edoardo Marquis, and Jacopo Mescitelli — Department of Physics and Astronomy, University of Bologna, Italy

Friction and wear result in massive economic and environmental costs. Optimising lubricant materials is challenging because their performances are ruled by molecular-level processes that occur at the buried interface, which are extremely difficult to monitor by experiments. Simulations can play a decisive role here, in particular those based on quantum mechanics, which is essential to accurately describe the interactions between surfaces in contact and simulate reactions in conditions of enhanced reactivity as those imposed by the mechanical stresses applied. We applied ab initio molecular dynamics (MD), also linked to classical MD in a QM/MM scheme, to understand the functionality of lubricant additives and design new, environment-friendly materials to reduce friction. I will describe i) the in-operando formation of graphene from methane molecules ii) iron lubrication by MoS2, phosphorene and selenium-based compounds.

These results are part of the SLIDE project that has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme. (Grant agreement No. 865633 )