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

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

To investigate the initial chemical events associated with high-temperature gas-phase
oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to …

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

A thorough understanding of the kinetics and dynamics of combusting mixtures is of
considerable interest, especially in regimes beyond the reach of current experimental …

Atomistic simulations can in principle provide an unbiased description of all mechanisms,
intermediates, and products of complex chemical processes. However, due to the severe …

We report the kinetic analysis and mechanism for the initial steps of pyrolysis and
combustion of a new fuel material, 1, 6-dicyclopropane-2, 4-hexyne, that has enormous …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …

We develop here the methodology for dramatically accelerating the ReaxFF reactive force
field based reactive molecular dynamics (RMD) simulations through use of the bond boost …

The initiation mechanisms and kinetics of pyrolysis and combustion of n-dodecane are
investigated by using the reactive molecular dynamics (ReaxFF MD) simulation and …