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 …

Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …

We provide a methodology for deducing quantitative reaction models from reactive
molecular dynamics simulations by identifying, quantifying, and evaluating elementary …

This work aims at comparing and highlighting the main reaction pathways characterizing the
combustion behavior of oxygenated fuels. Ethanol and heavier alcohols are already viable …

This perspective gives our views on general aspects and future directions of gas‐phase
atmospheric chemical kinetic mechanism development, emphasizing on the work needed …

Oxygenated poly aromatic hydrocarbons (OPAH) are widely produced in biomass
combustion. Recent studies suggest significantly higher toxicity for OPAH in comparison to …

Highlights•Automatic kinetic model generation.•The need of accurate kinetic data.•On-the-fly
property calculations.•Integrated software tool for in silico process design within reach.•Big …

3-Pentanol is a potential alternative fuel or a green fuel additive for modern engines. The H-
abstraction reactions from 3-pentanol by H, CH3, HO2, and OH radicals are significant in the …

The influence of thermochemistry on the reactivity of fuels at low temperatures (600–1000 K)
is studied here. Specifically, the effect of different sets of thermochemistry on chemical model …

We used Car–Parrinello molecular dynamics (CPMD) and metadynamics in conjunction with
the recently introduced social permutation invariant collective coordinates to study the …