Gas phase kinetics in Combustion and Atmosphere

1. Auto-ignition chemistry of hydrocarbon and oxygen/nitrogen containing hydrocarbons -- from electronic structure to ignition behavior.

Major reaction pathways for tcy-C6H10(∗)CH3 + O2  at the QCISD(T)/CBS//B3LYP/6-311 ++ G(d,p) level.

Comparison between our best prediction and previously reported rate constants for phenyl + O 2 recombination.

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Recombination of aromatic radicals with molecular oxygen.
DOI: 10.1016/j.proci.2016.06.021

Theoretical kinetic studies for low temperature oxidation of two typical methylcyclohexyl radicals.
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2. Crucial conjugated intermediates and their contribution to the formation of aromatic compounds.


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Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors.
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Pressure-dependent kinetics on the C4H7 potential energy surface and its effect on combustion model predictions.
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3. OH-initiated low-temperature oxidation of VOCs in atmosphere -- similarity and difference between combustion chemistry and atmospheric chemistry.
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Pressure-Dependent Kinetics of the Reaction between CH3OO and OH Focusing on the Product Yield of Methyltrioxide (CH3OOOH)
DOI:pubs.acs.org/doi/10.1021/acs.jpclett.9b00781