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

Volatile organic compounds (VOCs) are important precursors for the formation of secondary
pollutants, such as fine particulate matter (PM) and ozone (O3), which will lead to severe …

Development of aviation and aerospace fuels requires deep insight into the pyrolysis and
combustion mechanisms. However, rapid and complex reactions during fuel combustion …

The pyrolysis and combustion mechanism of the hydrocarbon fuel has important scientific
and practical significance. However, it is difficult to detect the whole intermediates and …

The pyrolysis chemistry of p-menthane, a promising “drop-in” fuel of bio-derived isoprenoid
hydrocarbon, has not been well understood especially under high temperatures. In this …

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 …

Studying the dynamic evolution of the reaction process that identifies the key intermediate is
important for elaborating the reaction mechanism, but it is still challenging from the point of …

The direct synthesis of phenol from benzene and hydrogen peroxide was conducted in a
microreactor. The effects of process parameters such as temperature, catalyst concentration …

The oxidation of boron (B) powder plays an important role in its ignition and combustion.
However, the microscopic mechanism of boron oxidation is controversy, so the detailed …

The strong endothermic capability of catalytic steam reforming highlights its potential for
improving the heat sink of hydrocarbon fuels. To explore the complex interaction between …