Conformational effects in the identification and quantification of ketohydroperoxides in the oxidation of -pentane.

Stereochemistry plays a key role in both fundamental chemical processes and the dynamics of a large set of molecular systems of importance in chemistry, medicine and biology. Predicting the chemical transformations of organic precursors in such environments requires detailed kinetic models based on laboratory data. Reactive intermediates play a critical role in constraining the models but their identification and especially their quantification remain challenging.

1-Hexene Ozonolysis across Atmospheric and Combustion Temperatures via Synchrotron-Based Photoelectron Spectroscopy and Chemical Ionization Mass Spectrometry.

This study investigates the complex interaction between ozone and the autoxidation of 1-hexene over a wide temperature range (300-800 K), overlapping atmospheric and combustion regimes. It is found that atmospheric molecular mechanisms initiate the oxidation of 1-hexene from room temperature up to combustion temperatures, leading to the formation of highly oxygenated organic molecules. As temperature rises, the highly oxygenated organic molecules contribute to radical-branching decomposition pathways inducing a high reactivity in the low-temperature combustion region, i.

Validation of krypton as a new tracer gas for the standardization tests of collective and individual protection systems.

Sulfur hexafluoride (SF6) is the reference tracer gas in many international standards for characterizing respiratory protective devices (RPD), fume cupboards, building ventilations, and other installations. However, due to its significant impact on global warming, its use is becoming increasingly restrictive. Krypton 84 (Kr) was chosen to be a possible replacement based on theoretical and practical criteria for the properties that a substitute gas should possess.

A Combined Experimental and Modeling Study on Isopropyl Nitrate Pyrolysis.

Alkyl nitrates thermally decompose by homolytic cleavage of the weak nitrate bond at very low temperatures (e.g., around 500 K at reaction times of a few seconds).

Experimental and Updated Kinetic Modeling Study of Neopentane Low Temperature Oxidation.

Neopentane is an ideal fuel model to study low-temperature oxidation chemistry. The significant discrepancies between experimental data and simulations using the existing neopentane models indicate that an updated study of neopentane oxidation is needed. In this work, neopentane oxidation experiments are carried out using two jet-stirred reactors (JSRs) at 1 atm, at a residence time of 3 s, and at three different equivalence ratios of 0.