Combustion is a reactive oxidation process that releases energy bound in chemical
compounds used as fuels─ energy that is needed for power generation, transportation …

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

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 …

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

Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to
produce a diverse array of advanced biofuels with complex molecular structure and …

Abstract Cyclic Ethers (CEs) belong to a class of compounds of importance to understand
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …

In this work, we propose a novel data-driven approach for detailed kinetic mechanisms
optimization. The approach is founded on a curve matching-based objective function and …

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

This work presents a detailed investigation into the isomerization and decomposition of
HONO and HNO2. State-of-the-art electronic structure theory is used to compute the HNO2 …

Computational fluid dynamics (CFD) simulation in the design of combustion devices
imposes increased demand on combustion kinetic models with acceptable uncertainties …