- Title
- Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion
- Creator
- Ahubelem, Nwakamma; Shah, Kalpit; Moghtaderi, Behdad; Page, Alister J.
- Relation
- ARC
- Relation
- The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory Vol. 119, Issue 35, p. 9307-9316
- Publisher Link
- http://dx.doi.org/10.1021/acs.jpca.5b06446
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2015
- Description
- Oxidative decomposition of 1,3-dichloropropene was investigated using quantum chemical molecular dynamics (QM/MD) at 1500 and 3000 K. Thermal oxidation of 1,3-dichloropropene was initiated by (1) abstraction of allylic H/Cl by O₂ and (2) intra-annular C-Cl bond scission and elimination of allylic Cl. A kinetic analysis shows that (2) is the more dominant initiation pathway, in agreement with QM/MD results. These QM/MD simulations reveal new routes to the formation of major products (H₂O, CO, HCl, CO₂), which are propagated primarily by the chloroperoxy (ClO₂), OH, and 1,3-dichloropropene derived radicals. In particular, intra-annular C-C/C-H bond dissociation reactions of intermediate aldehydes/ketones are shown to play a dominant role in the formation of CO and CO₂. Our simulations demonstrate that both combustion temperature and radical concentration can influence the product yield, however not the combustion mechanism.
- Subject
- dichloropropene combustion; oxidative decomposition; chemical pathways; CO₂
- Identifier
- http://hdl.handle.net/1959.13/1334842
- Identifier
- uon:27362
- Identifier
- ISSN:1520-5215
- Rights
- This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, copyright ©2015 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpca.5b06446
- Language
- eng
- Full Text
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