How Polytetrafluoroethylene Lubricates Iron: An Atomistic View by Reactive Molecular Dynamics.

The tribochemistry and transfer film formation at the metal/polymer interface plays an essential role in surface protection, wear reduction, and lubrication. Although the topic has been studied for decades, challenges persist in clarifying the nanoscale mechanism and dynamic evolution of tribochemical reactions. To investigate the tribochemistry between iron and polytetrafluoroethylene (PTFE) in ambient and cryogenic environments, we have trained and expanded a ReaxFF reactive force field to describe iron-oxygen-water-PTFE systems (C/H/O/F/Fe).

Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations.

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material. In particular, fundamental insights into the formation of the hexagonal lattices with alternating boron (B) and nitrogen (N) atoms could be exploited to control hBN lattice morphologies for targeted applications. In this study, the preferred shapes and edge configurations of atomically smooth hBN on Ni(111) were investigated using molecular dynamics (MD) simulations, along with reactive force field (ReaxFF) developed to represent the Ni/B/N system and the lattice-building B-N bond formation.

Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations.

Atomistic-scale insights into the growth of a continuous, atomically thin hexagonal boron nitride (hBN) lattice from elemental boron and nitrogen on Ni substrates were obtained from multiscale modeling combining density functional theory (DFT) and reactive molecular dynamics. The quantum mechanical calculations focused on the adsorption and reaction energetics for the hBN building-block species, i.e.