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Soot inception: Carbonaceous nanoparticle formation in flames
The route by which gas-phase molecules in hydrocarbon flames form condensed-phase
carbonaceous nanoparticles (incipient soot) is reviewed. These products of incomplete …
carbonaceous nanoparticles (incipient soot) is reviewed. These products of incomplete …
Combustion chemistry of aromatic hydrocarbons
Aromatic hydrocarbons are important components of petroleum-based transportation fuels,
biomass, coal, and solid waste, etc. The reaction kinetics of aromatic hydrocarbons largely …
biomass, coal, and solid waste, etc. The reaction kinetics of aromatic hydrocarbons largely …
π-Diradical aromatic soot precursors in flames
Soot emitted from incomplete combustion of hydrocarbon fuels contributes to global
warming and causes human disease. The mechanism by which soot nanoparticles form …
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
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 …
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
Soot particles produced during the combustion of hydrocarbon fuels pose significant health
and environmental risks while also holding potential for various industrial applications …
and environmental risks while also holding potential for various industrial applications …
Rapid soot inception via α-alkynyl substitution of polycyclic aromatic hydrocarbons
Soot particles alter global climate and dominate the origin and evolution of carbonaceous
interstellar material. Convincing experimental evidence has linked polycyclic aromatic …
interstellar material. Convincing experimental evidence has linked polycyclic aromatic …
Experimental Observation of Hydrocarbon Growth by Resonance‐Stabilized Radical–Radical Chain Reaction
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 …
and potentially in cold astrochemical environments. A variety of high‐and low‐temperature …
Toward full ab initio modeling of soot formation in a nanoreactor
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 …
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 …
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
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 …
pyrolysis, and the interstellar medium. Production (or activation) of radical PAHs and …