Ab initio kinetic mechanism of OH-initiated atmospheric oxidation of pyrrole
The comprehensive kinetic mechanism of the OH-initiated gas-phase oxidation of pyrrole is
first theoretically reported in a broad range of conditions (T= 200–2000 K & P= 1–7600 Torr) …
first theoretically reported in a broad range of conditions (T= 200–2000 K & P= 1–7600 Torr) …
Detailed kinetic mechanism of polyoxymethylene dimethyl ether 3 (PODE3). Part I: Ab initio thermochemistry and kinetic predictions for key reactions
In recent years, polyoxymethylene dimethyl ether 3 (PODE3) has emerged as a promising
fuel additive to mitigate soot emissions in diesel engines, garnering significant research …
fuel additive to mitigate soot emissions in diesel engines, garnering significant research …
New mechanistic insights into atmospheric oxidation of aniline initiated by OH radicals
This study theoretically reports the comprehensive kinetic mechanism of the aniline+ OH
reaction in the range of 200–2000 K and 0.76–7600 Torr. The temperature-and pressure …
reaction in the range of 200–2000 K and 0.76–7600 Torr. The temperature-and pressure …
A theoretical kinetic study of the reactions of NH2 radicals with methanol and ethanol and their implications in kinetic modeling
Amino (NH2) radicals play a central role in the pyrolysis and oxidation of ammonia. Several
reports in the literature highlight the importance of the reactions of NH2 radicals with fuel in …
reports in the literature highlight the importance of the reactions of NH2 radicals with fuel in …
Water catalysis of the reaction of methanol with OH radical in the atmosphere is negligible
Faced with the contradictory results of two recent experimental studies [Jara‐Toro et al.,
Angew. Chem. Int. Ed. 2017, 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019, 58 …
Angew. Chem. Int. Ed. 2017, 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019, 58 …
A comprehensive experimental and kinetic modeling study of dimethoxymethane combustion
Abstract Dimethoxymethane (DMM, CH 3 OCH 2 OCH 3), the simplest member in the class
of polyoxymethylene dimethyl ethers (PODE), is regarded as a promising fuel substitute for …
of polyoxymethylene dimethyl ethers (PODE), is regarded as a promising fuel substitute for …
Multistructural anharmonicity controls the radical generation process in biofuel combustion
L Xing, Z Wang, DG Truhlar - Journal of the American Chemical …, 2019 - ACS Publications
The OH radical plays an important role in combustion, and isopentanol (3-methylbutan-1-ol)
is a promising sustainable fuel additive and second-generation biofuel. The abstractions of …
is a promising sustainable fuel additive and second-generation biofuel. The abstractions of …
Theoretical study on abstraction and addition reaction kinetics for a medium-size unsaturated methyl ester: methyl-3-hexenoate+ H/OH radicals
Combustion chemistry of methyl esters with long alkyl chains and different degrees of
unsaturation has been of particular interest for biodiesel combustion. Methyl-3-hexenoate …
unsaturation has been of particular interest for biodiesel combustion. Methyl-3-hexenoate …
Kinetics of H-abstraction from isopentanol and subsequent β-dissociation and isomerization
H Wang, L Xing, C Xie, B Liu, H Wang, Z Wang - Combustion and Flame, 2022 - Elsevier
Abstract Isopentanol (3-methyl-1-butanol) is a fuel additive and a second-generation biofuel;
H-abstraction reactions from isopentanol by H atoms and CH 3 radicals are the basic …
H-abstraction reactions from isopentanol by H atoms and CH 3 radicals are the basic …
Theoretical study on hydrogen abstraction reactions from cyclopentanol by hydroxyl radical
Cyclopentanol is a novel biofuel with high resistance to auto-ignition, which can be used as
a promising additive to gasoline fuel. It is of great importance to gain a comprehensive …
a promising additive to gasoline fuel. It is of great importance to gain a comprehensive …