Soot inception: Carbonaceous nanoparticle formation in flames

JW Martin, M Salamanca, M Kraft - Progress in Energy and Combustion …, 2022 - Elsevier
The route by which gas-phase molecules in hydrocarbon flames form condensed-phase
carbonaceous nanoparticles (incipient soot) is reviewed. These products of incomplete …

Combustion chemistry of aromatic hydrocarbons

H **, W Yuan, W Li, J Yang, Z Zhou, L Zhao… - Progress in Energy and …, 2023 - Elsevier
Aromatic hydrocarbons are important components of petroleum-based transportation fuels,
biomass, coal, and solid waste, etc. The reaction kinetics of aromatic hydrocarbons largely …

π-Diradical aromatic soot precursors in flames

JW Martin, L Pascazio, A Menon, J Akroyd… - Journal of the …, 2021 - ACS Publications
Soot emitted from incomplete combustion of hydrocarbon fuels contributes to global
warming and causes human disease. The mechanism by which soot nanoparticles form …

Portraits of soot molecules reveal pathways to large aromatics, five-/seven-membered rings, and inception through π-radical localization

LA Lieske, M Commodo, JW Martin, K Kaiser… - ACS …, 2023 - ACS Publications
Incipient soot early in the flame was studied by high-resolution atomic force microscopy and
scanning tunneling microscopy to resolve the atomic structure and orbital densities of single …

Understanding soot formation: A comprehensive analysis using reactive models in Inverse Non-Premixed Flames

J Curinao, F Cepeda, F Escudero, SB Dworkin… - Combustion and …, 2024 - Elsevier
Soot particles produced during the combustion of hydrocarbon fuels pose significant health
and environmental risks while also holding potential for various industrial applications …

Rapid soot inception via α-alkynyl substitution of polycyclic aromatic hydrocarbons

P Liu, H **, B Chen, J Yang, Z Li, A Bennett, A Farooq… - Fuel, 2021 - Elsevier
Soot particles alter global climate and dominate the origin and evolution of carbonaceous
interstellar material. Convincing experimental evidence has linked polycyclic aromatic …

Experimental Observation of Hydrocarbon Growth by Resonance‐Stabilized Radical–Radical Chain Reaction

DE Couch, AJ Zhang, CA Taatjes… - Angewandte …, 2021 - Wiley Online Library
Rapid molecular‐weight growth of hydrocarbons occurs in flames, in industrial synthesis,
and potentially in cold astrochemical environments. A variety of high‐and low‐temperature …

Toward full ab initio modeling of soot formation in a nanoreactor

Q Chu, C Wang, D Chen - Carbon, 2022 - Elsevier
A neural network (NN)-based model is proposed to construct the potential energy surface of
soot formation. Our NN-based model is proven to possess good scalability of O (N) and …

The coking mechanism of conjugated radicals and its inhibition by additives: ReaxFF simulations and quantum chemical calculations

L Wang, J Wang, J Ma, X Li - Carbon, 2024 - Elsevier
To investigate the aggregation behavior of conjugated radicals and the impact of additives
on coking growth, 17 conjugated radicals are simulated as initial species in the dynamic …

Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry

J Hendrix, D Hait, HA Michelsen… - Proceedings of the …, 2024 - pnas.org
Polycyclic aromatic hydrocarbons (PAHs) play a major role in the chemistry of combustion,
pyrolysis, and the interstellar medium. Production (or activation) of radical PAHs and …