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

The area of reaction mechanism discovery simulation has taken considerable strides in
recent years. Novel methods that make hypotheses for elementary steps and …

Combustion is a complex chemical system which involves thousands of chemical reactions
and generates hundreds of molecular species and radicals during the process. In this work …

A detailed insight of key reactive events related to oxidation and pyrolysis of hydrocarbon
fuels further enhances our understanding of combustion chemistry. Though comprehensive …

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

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

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, the inhibition effect of ammonium dihydrogen phosphate (NH 4 H 2 PO 4) on
the deflagration of polyethylene dust (C 100 H 202) is studied by combining experimental …

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 …

Ammonia has gained growing attention as a carbon-free fuel. However, extensive studies
are still needed to clarify and complete reaction mechanisms for ammonia combustion over …