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 …

Automated reaction kinetics of gas-phase organic species over multiwell potential energy surfaces

J Zádor, C Martí, R Van de Vijver… - The Journal of …, 2023 - ACS Publications
Automation of rate-coefficient calculations for gas-phase organic species became possible
in recent years and has transformed how we explore these complicated systems …

A new detailed kinetic model for surrogate fuels: C3MechV3. 3

S Dong, SW Wagnon, LP Maffei, G Kukkadapu… - Applications in Energy …, 2022 - Elsevier
There is an increasing demand for kinetic models of surrogate components to predict the
combustion and emissions of real fuels. In this paper, a new surrogate fuel mechanism …

A ReaxFF molecular dynamics study of polycyclic aromatic hydrocarbon oxidation assisted by nitrogen oxides

Y Wang, Q Mao, Z Wang, KH Luo, L Zhou, H Wei - Combustion and Flame, 2023 - Elsevier
Fossil fuel-derived soot poses a persistent problem. A joint reduction is conducted via the
reaction between NO x and soot. The underlying reaction mechanisms of large polycyclic …

Formation of benzene and naphthalene through cyclopentadienyl-mediated radical–radical reactions

RI Kaiser, L Zhao, W Lu, M Ahmed… - The Journal of …, 2021 - ACS Publications
Resonantly stabilized free radicals (RSFRs) have been contemplated as fundamental
molecular building blocks and reactive intermediates in molecular mass growth processes …

[HTML][HTML] A detailed kinetic model for aromatics formation from small hydrocarbon and gasoline surrogate fuel combustion

R Langer, Q Mao, H Pitsch - Combustion and Flame, 2023 - Elsevier
This work develops a detailed chemical kinetic model for Polycyclic Aromatic Hydrocarbon
(PAH) chemistry that builds on a chemical model for gasoline surrogates by Cai et al.[Proc …

Effect of alkyl substituent for cyclohexane on pyrolysis towards sooting tendency from theoretical principle

L Liu, S Chen, H Xu, Q Zhu, H Ren - Journal of Analytical and Applied …, 2022 - Elsevier
The fuel structure is an important controlling factor during the process of soot formation.
Alkylated cyclohexane is a typical surrogate fuel with more complex structure than alkanes …

Problems in the reaction mechanism of methane pyrolysis for hydrogen production

M Koshi, T Uehara, M Asahara - International Journal of Hydrogen Energy, 2024 - Elsevier
Several recently published detailed chemical reaction mechanisms were investigated to
simulate the production of H 2 and pyrocarbon in the pyrolysis of CH 4. Autocatalytic nature …

Towards Improved Humidity Sensing Nanomaterials via Combined Electron and NH3 Treatment of Carbon-Rich FEBID Deposits

H Boeckers, P Swiderek, M Rohdenburg - Nanomaterials, 2022 - mdpi.com
Focused Electron Beam Induced Deposition (FEBID) is a unique tool to produce nanoscale
materials. The resulting deposits can be used, for instance, as humidity or strain sensors …

Adjoint sensitivity analysis for chemical kinetic model development

RT Langer, A Cuoci, H Pitsch - 2023 - publications.rwth-aachen.de
Detaillierte kinetische Modellierung ist ein etablierter Ansatz zur Unterstützung der
Entwicklung neuer Verbrennungssysteme. Die zunehmende Größe detaillierter kinetischer …