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

Given the importance of catalysts in the chemical industry, they have been extensively
investigated by experimental and numerical methods. With the development of …

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 order to investigate the decomposition mechanism of hydrocarbons, pyrolysis processes
of 11 typical hydrocarbons (isobutane, isopentane, isohexane, n-butane, n-pentane, n …

Ignition prediction of aluminum particle is of great significance for a variety of propulsion and
power systems to achieve optimal energy release within a limited residence time. In this …

A series of ReaxFF molecular dynamics simulations are performed to investigate the
pyrolysis mechanisms of HFO-1336mzz (Z). Five initiation reaction pathways are observed …

This study employed the reactive force field molecular dynamics to capture atomic-level heat
and mass transfer and reaction processes of an aluminum nanoparticle (ANP) oxidizing in a …

This study investigated the heterogeneous combustion of nano-sized aluminum dust clouds.
A numerical model was developed to capture the combustion properties of aluminum …

To explore approaches of reducing graphitization-induced wear on the friction surface of
DLC films under boundary lubrication to increase their service life, Pd nanoparticles …

Aluminum nanoparticles are an effective and economical additive for producing energetic
fuels. In the present study, the state of the art ReaxFF molecular dynamics (MD) simulation …