It has been estimated that almost a quarter of world’s energy production is lost due to friction and wear. A general practical approach to reduce friction and wear is straightforward and goes back as far as the history of mankind: introducing an additional substance called lubricant on the sliding surfaces. Best known are liquid lubricants, such as water or oils. More peculiar problems, e.g. involving higher temperatures or vacuum, might require solid lubricants instead of liquid ones, most common options being diamond-like carbon (DLC) coatings or transition metal dichalcogenides (TMD’s).

The exact mechanisms of friction are still not fully understood. Computational insights can be very helpful in revealing the origins of friction on atomistic level and exploring changes that sliding imposes in the materials, from simple bond stretching and breaking to more collective events such as graphitization in DLC or layer formation in TMD's.

In our study we apply a ReaxFF approach, a complex empirical potential that allows to get the precision of quantum mechanics-based methods at a significantly lower computational cost. We develop a suitable ReaxFF parameter set and apply reactive molecular dynamics to explore tribological processes in molybdenum disulfide-based coatings.