Jet-Stirred Reactor Study of Low-Temperature Neopentane Oxidation: A Combined Theoretical, Chromatographic, Mass Spectrometric, and PEPICO Analysis

The oxidation of neopentane was studied in jet-stirred reactors at atmospheric pressure over a temperature range 500–850 K and ϕ = 0.5. products were analyzed with chromatographic, mass spectrometric, photoelectron spectroscopic setups complemented theoretical calculations. This combination provides comparison photo-ionization spectrometry gas chromatography for the quantification mole fractions highlights relevant differences between them, while mass-tagged spectroscopy sheds light onto isomeric distribution. new data corresponding analyses are expected to provide valuable guidance an extension kinetic model choice experimental methods. main first second O2-addition observed agreement literature (e.g., 3,3-dimethyloxetane, acetone, isobutene, γ-ketohydroperoxide). simulated using compared results. Even though has been validated previously, significant discrepancies measured 2-methylpropanal methacrolein, two fuel-specific low-temperature products, found. Furthermore, some experimentally species related γ-ketohydroperoxide decomposition not predicted indicating that is incomplete. detection formic acid highlighted importance Korcek-type pathway.