A Theoretical Study of Pyrolysis of exo-Tetrahydrodicyclopentadiene and Its Primary and Secondary Unimolecular Decomposition Products

The Journal of Physical Chemistry. a
Alexander N MorozovRalf I Kaiser

Abstract

Theoretical calculations of the rate constants and product branching ratios in the pyrolysis of exo-tetrahydrodicyclopentadiene (JP-10) and its initial decomposition products at combustion-relevant pressures and temperatures were performed and compared to the experimental results from the recently reported molecular beam photoionization mass spectrometry study of the pyrolysis of JP-10 ( Zhao et al. Phys. Chem. Chem. Phys. 2017 , 19 , 15780 - 15807 ). The results allow us to quantitatively assess the decomposition mechanisms of JP-10 by a direct comparison with the nascent product distribution-including radicals and thermally labile closed-shell species-detected in the short-residence-time molecular beam photoionization mass spectrometry experiment. In accord with the experimental data, the major products predicted by the theoretical modeling include methyl radical (CH3), acetylene (C2H2), vinyl radical (C2H3), ethyl radical (C2H5), ethylene (C2H4), allyl radical (C3H5), 1,3-butadiene (C4H6), cyclopentadienyl radical (C5H5), cyclopentadiene (C5H6), cyclopentenyl radical (C5H7), cyclopentene (C5H8), fulvene (C6H6), benzene (C6H6), toluene (C7H8), and 5-methylene-1,3-cyclohexadiene (C7H8). We found that ethylene, allyl radical, c...Continue Reading

References

Sep 29, 2006·The Journal of Physical Chemistry. a·Olivier HerbinetPaul-Marie Marquaire
Apr 13, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ralf I KaiserJoel M Bowman
Aug 10, 2007·Physical Chemistry Chemical Physics : PCCP·Yuri GeorgievskiiStephen J Klippenstein
Aug 22, 2008·The Journal of Physical Chemistry. a·James A MillerYuri Georgievskii
Feb 13, 2009·The Journal of Physical Chemistry. a·Kimberly ChenowethWilliam A Goddard
Aug 18, 2010·The Journal of Physical Chemistry. a·Jason M HudzikJoseph W Bozzelli
Sep 24, 2013·The Journal of Physical Chemistry. a·Yuri GeorgievskiiStephen J Klippenstein
Oct 29, 2013·Journal of Molecular Modeling·Lei YueWen-Jun Fang
Jun 24, 2014·Angewandte Chemie·Dorian S N ParkerMusahid Ahmed
Aug 22, 2015·The Journal of Physical Chemistry. a·Jason M HudzikJoseph William Bozzelli
Nov 10, 2017·The Journal of Physical Chemistry. a·Vladislav S KrasnoukhovAlexander M Mebel
May 3, 2018·The Journal of Physical Chemistry Letters·Long ZhaoAlexander M Mebel

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Citations

Aug 2, 2019·Angewandte Chemie·Aaron M ThomasRalf I Kaiser
Feb 14, 2019·The Journal of Physical Chemistry. a·Alexander N Morozov, Alexander M Mebel
Sep 10, 2019·The Journal of Physical Chemistry Letters·Michael LucasRalf I Kaiser

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