An experimental and theoretical study of the thermal decomposition of C4H6 isomers

Lockhart, James P. A.; Goldsmith, C. Franklin; Randazzo, John B.; Ruscic, Branko; Tranter, Robert S.

doi:10.1021/acs.jpca.7b01186

An experimental and theoretical study of the thermal decomposition of C₄H₆ isomers

Journal Article · Tue Apr 25 00:00:00 EDT 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.7b01186· OSTI ID:1371560

Lockhart, James P. A. ^[1]; ^[2]; Randazzo, John B. ^[1]; ^[3]; ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)
Brown Univ., Providence, RI (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); The Univ. of Chicago, Chicago, IL (United States)

The chemistry of small unsaturated hydrocarbons, such as 1,3–butadiene (1,3–C₄H₆), 1,2–butadiene (1,2–C₄H₆), 2–butyne (2–C₄H₆) and 1–butyne (1–C₄H₆), is of central importance to the modeling of combustion systems. These species are important intermediates in combustion processes, and yet their high-temperature chemistry remains poorly understood, with various dissociation and isomerization pathways proposed in the literature. Here we investigate the thermal decompositions of 1,3–C₄H₆, 1,2–C₄H₆, 2–C₄H₆ and 1–C₄H₆ inside a diaphragmless shock tube, at post shock total pressures of 26–261 Torr and temperatures ranging from 1428–2354 K, using laser schlieren densitometry. The experimental work has been complemented by high-level ab initio calculations, which collectively provide strong evidence that formally direct dissociation is the major channel for pyrolysis of 1,3–C₄H₆ and 2–C₄H₆; these paths have not been previously reported but are critical to reconciling the current work and disparate literature reports. The reaction mechanism presented here simulates the current experiments and experimental data from the literature very well. As a result, pressure and temperature dependent rate coefficients are given for the isomerization, formally direct and direct dissociation paths.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1371560

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 20 Vol. 121; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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