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

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 …

The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …

During the carbonization process of raw polymer precursors, graphitic structures can evolve.
The presence of these graphitic structures affects mechanical properties of the carbonized …

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) …

We present a multi-scale computational approach to model the gas-phase chemical kinetics
for Metal-Organic Chemical Vapor Deposition (MOCVD) of WSe 2 using W (CO) 6 and H 2 …

Blends of polyacrylonitrile (PAN) and poly (p-phenylene-2, 6-benzobisoxazole)(PBO) as
precursors may offer an opportunity to reduce the cost of carbon fiber (CF) production. The …

Silicon-containing arylacetylene resin (PSA), a thermosetting organic-inorganic hybrid resin
of high heat-resistance performs well in ablation process, whereas its pyrolysis behavior …

To understand the influence of volatile removal ratio from the system on pyrolysis
characteristics of cotton, a simulation model was proposed by performing both non …

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 …