The demand for fossil fuels is rising rapidly, leading to increased greenhouse gas
emissions. Hydrogen has emerged as a promising clean energy alternative that could help …

Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

This paper discusses a brief history of chemical kinetic modeling, with some emphasis on
the development of chemical kinetic mechanisms describing fuel oxidation. At high …

This work presents an updated experimental and kinetic modeling study of n-heptane
oxidation. In the experiments, ignition delay times of stoichiometric n-heptane/air mixtures …

Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in develo** chemical kinetics models for …

The development of accurate chemical kinetic models capable of predicting the combustion
of methane and dimethyl ether in common combustion environments such as compression …

The chemical modeling of combustion treats the chemical conversion of hundreds of species
through thousands of reactions. Recent advances in theoretical methodologies and …

Gas molecules and interfaces with liquids and solids play a critical role in living organisms,
sorption, catalysis, and the environment. Monitoring adsorption and heterogeneous …

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

Automation of rate-coefficient calculations for gas-phase organic species became possible
in recent years and has transformed how we explore these complicated systems …