Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Abstract Two-dimensional materials (2D) with unique physicochemical properties have been
widely studied for their use in many applications, including as hydrogen evolution catalysts …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …

Methane is an ideal alternative to other fossil fuels but requires great bond strength to bond
dissociation, which leads to poor ignition performance. Hydrogen, as a promising and …

In this paper, we investigate the initial fuel pyrolysis of four bicyclic compounds, which are
potential alternative jet fuels, using ReaxFF force field based molecular dynamics (MD) …

This paper reports the overall reaction mechanism of JP-10 pyrolysis obtained in large-scale
reactive molecular dynamics simulations employing the force field of ReaxFF CHO-2008 …

This work investigates the initial stages of the pyrolysis of HtH-1 (C 18 H 32; 2, 2, 7, 7, 8a, 8b-
hexamethyl-dodecahydrobiphenylene) and HtH-2 (C 18 H 34; 1, 1′, 3, 3, 3′, 3 …

Lignin is a major polymer in the black liquor of paper mill and one of the most important
components of biomass. Supercritical water gasification (SCWG) technology, which is an …

Fossil fuel-derived soot poses a persistent problem. A joint reduction is conducted via the
reaction between NO x and soot. The underlying reaction mechanisms of large polycyclic …

The detailed understanding of the combustion process differences between saturated and
unsaturated hydrocarbons is of paramount importance for the rational design of more …