Title: Molecular Simulation of Lubricated Contact Processes


Name: M.Sc. Sebastian Schmitt


Phone: 0631 – 205 - 5618


Project description:


Starting situation

Molecular modelling is a promising approach to determine material properties or to investigate processes on nanoscale. It is based on force fields that model the physical interaction between molecular particles. In molecular dynamics (MD) simulations, the atomic motion is calculated by classical mechanics based on these force fields. In the field of manufacturing, such simulations are used to study machining at the atomic level. Investigating machining by molecular simulations provide deep insights into the process that cannot be obtained by experiments due to the extreme conditions and the small dimensions.



MD simulations are carried out to investigate a lubricated contact of two surfaces in relative motion. The influence of the lubricant on the mechanical and thermal properties is examined in particular. In this context, different fluids as lubricants are compared, reaching from molecules with one interaction site to longer (branched) chains with internal degrees of freedom. The latter are approaching the molecular structure of real lubricants. To model such fluids, a proper description of inter- and intramolecular forces is required.


Expected Results

A better understanding of friction and cutting processes on atomic scale is expected. Especially the influence of a lubricant shall be investigated in nanoscale machining processes, e.g. the influence on the friction forces and on the thermal balance. This also includes the investigation of different fluids and their material properties. Finally these results will help to design tools and cutting liquids with the aim to improve energy and resource efficiency during machining.