Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

Abstract 2D materials such as graphene, MoS2, and hexagonal BN are the most advanced
solid lubricating materials with superior friction and anti‐wear performance. However, as a …

As a hot topic in recent years, molecular dynamics (MD) simulation has become an effective
tool in tribochemistry and lubrication investigations, which provides unique insight on …

Since the first mechanical exfoliation of graphene in 2004, the interest in 2D materials has
significantly risen due to their outstanding property combination. Multiple 2D materials have …

Water-based lubricants with graphene have excellent lubrication behaviors, but the
synergistic mechanism involving the activities of both water and graphene isblue still …

Lubricants can effectively solve the large amount of energy loss and environmental pollution
caused by frictional wear. Graphene-based materials water-based lubricants have attracted …

The molecular structure of lubricant additives controls not only their adsorption and
dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at …

The functionality of graphene as lubricant material is affected by extrinsic factors, such as the
film thickness and the environmental conditions. Graphite lubricating capability depends as …

The remarkable lubricant properties of molybdenum dithiocarbamates (MoDTCs) make this
class of oil additives well-known in the automotive industry. However, the mechanism of …

Recent years have witnessed the acceleration of research on tribochemical reactions in the
tribology area. Together with new experimental findings, atomic modeling has increasingly …