Highlights•Activities should not be used instead of concentrations in a rate equation.•
Termolecular elementary steps must not be dismissed without quantitative …

Recent suggestion by Burke and Klippenstein (2017) that chemically termolecular reactions
H+ O 2+ R may significantly affect kinetic pathways under common combustion situations …

Hydromagnetic flow of energy and species transfer behaviour of micropolar dusty fluid
across a paraboloid revolution has been investigated. Heat and mass transfer phenomena …

The transformations from polycyclic aromatic hydrocarbons (PAHs) to polymers and finally to
young soot were simulated under different initial conditions at flame temperatures using …

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

Hydrogen oxidation kinetics in supercritical H 2 O/CO 2 mixtures is a fundamental topic in
supercritical water oxidation (SCWO) technology. A series of reactive molecular dynamics …

Hydrogen is emerging as a clean and renewable energy source indispensable to the
realization of a carbon neutral society. Inspired by the prospect of sustainable and carbon …

We present a generalization of Tolman's concept of activation energy applicable to thermal
and non-thermal reactions in molecular dynamics simulations of reactions in bulk gases. To …

We present a method based on kinetic molecular theory that identifies reactions of various
molecularities in molecular dynamics (MD) simulations of bulk gases. The method allows …

Reactions of hydroxyl (OH) and hydroperoxyl (HO2) are important for governing the
reactivity of combustion systems. We performed post-CCSD (T) ab initio calculations at the …