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 …

Recent advancements in the field of two-dimensional (2D) materials have led to the
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …

Abstract MXene, a two-dimensional (2D) carbide, carbonitride, and nitride, was discovered
in 2011. A certain number of elements in the periodic table have contributed to the synthesis …

Reactive molecular dynamics simulations of Ti3C2T x with three different surface
terminations were used to understand friction and failure of MXenes during sliding at normal …

This article provides an overview of recent advances, challenges, and opportunities in
multiscale computational modeling techniques for study and design of two-dimensional (2D) …

The escalating issues of energy crises and environmental pollution have drawn increasing
attention for photocatalysis as a green and sustainable solution. In this context, the …

Friction and wear are two main tribological behaviors that are quite different for contact
surfaces of distinct properties. Conventional studies generally focus on a specific material …

Atomistic simulations of the frictional properties of 2D materials: a review Page 1 Journal of
Physics D: Applied Physics ACCEPTED MANUSCRIPT Atomistic simulations of the frictional …