Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …

Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role
in determining friction and wear behavior. One method researchers have used to explore …

In this study, the dynamic molecular structure changes in polytetrafluoroethylene (PTFE) and
PTFE/graphene composites under compression were investigated. The critical formation …

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

Reactive molecular dynamics (ReaxFF) simulations are used to explore the atomic-level
tribochemical mechanism of amorphous silica (a-SiO2) in a nanoscale, single-asperity …

Tribochemical processes have profound consequences on tribological performance. In the
present paper, the tribochemical mechanism of low friction state in the silica/phosphoric acid …

To study the atomistic behavior of the phosphoric ester molecule on the nascent Fe surface
under boundary lubrication conditions, we adopted a hybrid tight-binding quantum chemical …

The friction between an amorphous carbon tip and two n-alkane monolayers has been
examined using classical molecular dynamics simulations. The two monolayers have the …

Because all quantities associated with a given atom are known as a function of time,
molecular dynamics simulations can provide unparalleled insight into dynamic processes …

Complementary atomic force microscopy (AFM) measurements and molecular dynamics
(MD) simulations were conducted to determine the work of adhesion for diamond …