The origin of anti-wear chemistry of ZDDP.

Molecular Dynamics has been used to simulate the anti-wear chemistry of zinc dialkyl dithiophosphate (ZDDP). The model simulates the digestion of abrasive particles into the zinc polyphosphate glass. The main result is that the driving force for the tribochemical reaction is not temperature but entropy due to mechanical mixing at the atomic scale.

A computational chemistry study on friction of h-MoS₂. Part II. Friction anisotropy.

In this work, the friction anisotropy of hexagonal MoS(2) (a well-known lamellar compound) was theoretically investigated. A molecular dynamics method was adopted to study the dynamical friction of two-layered MoS(2) sheets at atomistic level. Rotational disorder was depicted by rotating one layer and was changed from 0° to 60°, in 5° intervals.

A computational chemistry study on friction of h-MoS(2). Part I. Mechanism of single sheet lubrication.

In this work, we theoretically investigated the friction mechanism of hexagonal MoS(2) (a well-known lamellar compound) using a computational chemistry method. First, we determined several parameters for molecular dynamics simulations via accurate quantum chemistry calculations and MoS(2) and MoS(2-x)O(x) structures were successfully reproduced. We also show that the simulated Raman spectrum and peak shift on X-ray diffraction patterns were in good agreement with those of experiment.