Combustion chemistry of aromatic hydrocarbons

H Jin, 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 …

Formation of PAHs, phenol, benzofuran, and dibenzofuran in a flow reactor from the oxidation of ethylene, toluene, and n-decane

S Suzuki, G Kukkadapu, S Kiuchi, SW Wagnon… - Combustion and …, 2022 - Elsevier
The necessity to reveal the formation mechanism of not only polycyclic aromatic
hydrocarbons (PAHs) but also oxygenated PAHs (OPAHs) during combustion is increasing …

Chemistry of nitrogen-containing polycyclic aromatic formation under combustion conditions

Q Wang, X Shi, X Zhang, C Shao, SM Sarathy - Combustion and Flame, 2023 - Elsevier
In recent years, ammonia as a carbon-neutral fuel additive has attracted attention for
blending with hydrocarbons in combustors. However, the chemical effects of blending …

Reaction mechanism for NO oxidation on the soot surface using a quantum chemistry

Z Li, W Zhang, Z Chen, Q Zhang, X Yang, S Mao… - Fuel, 2022 - Elsevier
Compared with the gas phase oxidation of NO, the NO surface oxidation on soot is more
effective, which is critical to keep efficient diesel particulate filter regeneration and high …

Simple and high-precision DFT-QSPR prediction of enthalpy of combustion for sesquiterpenoid high-energy–density fuels

H Yang, ZJ Yang, QF Yang, XM Wei, YQ Yuan… - Fuel, 2023 - Elsevier
Sesquiterpenoids that are renewable and have high energy density and low freezing point
are promising biomass high-energy–density fuels (HEDFs). The enthalpy of combustion (Δ c …

Molecular structures in flames: A comparison between SNapS2 and recent AFM results

Q Wang, JC Saldinger, P Elvati, A Violi - Proceedings of the Combustion …, 2021 - Elsevier
Abstract Models capturing the growth of polycyclic aromatic compounds (PACs) and
nanoparticles in combustion have always faced a large degree of uncertainty due to the …

Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers

Y Kim, BD Etz, GM Fioroni, CK Hays, PCS John… - Proceedings of the …, 2021 - Elsevier
Small aromatic molecules with oxygen-containing functional groups are a promising class of
fuel additives, as they can be readily sourced from depolymerized lignin. These oxygenated …

Accurate evaluation of combustion enthalpy by ab-initio computations

A Alibakhshi, LV Schäfer - Scientific reports, 2022 - nature.com
Accurate evaluation of combustion enthalpy is of high scientific and industrial importance.
Although ab-initio computation of the heat of reactions is one of the promising and well …

Formation of polycyclic aromatic hydrocarbons, benzofuran, and dibenzofuran in fuel-rich oxidation of toluene using a flow reactor

S Suzuki, S Kiuchi, K Kinoshita, Y Takeda… - Physical Chemistry …, 2021 - pubs.rsc.org
Recently, polycyclic aromatic hydrocarbons (PAHs) and oxygenated PAHs (OPAHs) have
been attracting considerable attention owing to their high toxicity. Understanding their …

Experimental Detection of Oxygenated Aromatics in an Anisole-Blended Flame

K Sood, S Gosselin, M Seifali Abbas-Abadi… - Energy & …, 2024 - ACS Publications
Anisole serves as a pivotal constituent in the model for lignin-derived biofuels. Despite
considerable interest in these biofuels, their combustion processes have the potential to …