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 …
H-Abstraction reactions by OH, HO 2, O, O 2 and benzyl radical addition to O 2 and their implications for kinetic modelling of toluene oxidation
Alkylated aromatics constitute a significant fraction of the components commonly found in
commercial fuels. Toluene is typically considered as a reference fuel. Together with n …
commercial fuels. Toluene is typically considered as a reference fuel. Together with n …
Ab initio kinetics for pyrolysis and combustion systems
SJ Klippenstein, C Cavallotti - Computer Aided Chemical Engineering, 2019 - Elsevier
Ab initio (AI) kinetics consists in the determination of rate coefficients using theoretical
methodologies that rely on first-principles calculations. In one of its most successful …
methodologies that rely on first-principles calculations. In one of its most successful …
Reaction mechanism, rate constants, and product yields for unimolecular and H-assisted decomposition of 2, 4-cyclopentadienone and oxidation of cyclopentadienyl …
AR Ghildina, AD Oleinikov, VN Azyazov… - Combustion and Flame, 2017 - Elsevier
Ab initio calculations of potential energy surfaces in conjunction with the RRKM-Master
Equation theoretical approach have been employed to evaluate temperature-and pressure …
Equation theoretical approach have been employed to evaluate temperature-and pressure …
Theoretical Study of the Phenoxy Radical Recombination with the O(3P) Atom, Phenyl plus Molecular Oxygen Revisited
AN Morozov, IA Medvedkov, VN Azyazov… - The Journal of …, 2021 - ACS Publications
Quantum chemical calculations of the C6H5O2 potential energy surface (PES) were carried
out to study the mechanism of the phenoxy+ O (3P) and phenyl+ O2 reactions. CASPT2 …
out to study the mechanism of the phenoxy+ O (3P) and phenyl+ O2 reactions. CASPT2 …
Reaction mechanism, rate constants, and product yields for the oxidation of Cyclopentadienyl and embedded five-member ring radicals with hydroxyl
GR Galimova, VN Azyazov, AM Mebel - Combustion and Flame, 2018 - Elsevier
Potential energy surfaces for the C 5 H 5+ OH and C 15 H 9+ OH reactions have been
studied by ab initio calculations at the CCSD (T)-F12/cc-pVTZ-f12//B3LYP/6-311G (d, p) and …
studied by ab initio calculations at the CCSD (T)-F12/cc-pVTZ-f12//B3LYP/6-311G (d, p) and …
Theoretical kinetic studies for low temperature oxidation of two typical methylcyclohexyl radicals
To improve the understanding of low temperature oxidation of methyl cyclohexane, the
potential energy surfaces for O 2 addition to two of its radicals (t cy-C 6 H 10 (*) CH 3 with a …
potential energy surfaces for O 2 addition to two of its radicals (t cy-C 6 H 10 (*) CH 3 with a …
Oxidation of cyclopentadienyl radical with molecular oxygen: A theoretical study
AD Oleinikov, VN Azyazov, AM Mebel - Combustion and Flame, 2018 - Elsevier
The potential energy surface for the reaction of cyclopentadienyl radical with O 2 has been
studied using ab initio calculations at the CCSD (T)-F12/cc-pVTZ-f12//B3LYP/6-311G (d, p) …
studied using ab initio calculations at the CCSD (T)-F12/cc-pVTZ-f12//B3LYP/6-311G (d, p) …
Reaction of oh with aliphatic and aromatic isocyanates
O Welz, M Pfeifle, PM Plehiers, R Sure… - The Journal of …, 2022 - ACS Publications
Isocyanates are highly relevant industrial intermediates for polyurethane production. In this
work, we used quantum chemistry and transition state theory (TST) to investigate the gas …
work, we used quantum chemistry and transition state theory (TST) to investigate the gas …
Reinvestigation of the deceptively simple reaction of toluene with OH and the fate of the benzyl radical: The “hidden” routes to cresols and benzaldehyde
Z Salta, AM Kosmas, ME Segovia… - The Journal of …, 2020 - ACS Publications
In a previous work, we have investigated the initial steps of the reaction of toluene with the
hydroxyl radical using several quantum chemical approaches including density functional …
hydroxyl radical using several quantum chemical approaches including density functional …