Many practical soot-emitting combustion systems such as diesel and jet engines rely on
diffusion flames for efficient and reliable operation. Efforts to mitigate soot emissions from …

Alternative transportation fuels, preferably from renewable sources, include alcohols with up
to five or even more carbon atoms. They are considered promising because they can be …

Chemically accurate and comprehensive studies of the virtual space of all possible
molecules are severely limited by the computational cost of quantum chemistry. We …

Rapid compression machines (RCMs) are widely used to acquire experimental insights into
fuel autoignition and pollutant formation chemistry, especially at conditions relevant to …

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 …

Transition state search is at the center of multiple types of computational chemical
predictions related to mechanistic investigations, reactivity and regioselectivity predictions …

Higher alcohols are attractive next generation biofuels that can be extracted from sugary,
starchy and ligno-cellulosic biomass feedstocks using sustainable pathways. Their viability …

A novel approach is presented for generating microkinetic mechanisms in heterogeneous
catalysis. The open-source software RMG-Cat automatically develops a detailed list of …

Completely automated mechanism generation of detailed kinetic models is within reach in
the coming decade. The recent developments in this field of chemical reaction engineering …