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Title: High temperature pyrolysis of 2-methyl furan

Abstract

The dissociation of 2-methyl furan at high temperatures has been studied in a combined experimental and theoretical approach to elucidate the details of this multi-channel unimolecular reaction. Laser schlieren densitometry studies were performed in a diaphragmless shock tube over the range 1600 < T < 2300 K and three pressures 60, 120 and 240 Torr. The theoretical study identified many reaction paths, most of which are initiated by the formation of carbenes. Of these paths, five account for 99% consumption of 2MF, and three account for 95% consumption. Simulations of the experimental results with a model that incorporated the theoretical predictions of reaction paths failed to reproduce the experimental data. This was resolved by increasing the rate of loss of an H-atom from the methyl group in 2-methyl furan by a factor of 2–4. The resulting model provides good simulations of the complete set of experimental data. In conclusion, the branching fractions for the three key reactions are both temperature and pressure dependent.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1];  [1];  [2]; ORCiD logo [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
  2. Brown Univ., Providence, RI (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1461436
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 16; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Tranter, R. S., Lynch, P. T., Randazzo, J. B., Lockhart, J. P. A., Chen, X., and Goldsmith, C. F. High temperature pyrolysis of 2-methyl furan. United States: N. p., 2018. Web. doi:10.1039/c7cp07775k.
Tranter, R. S., Lynch, P. T., Randazzo, J. B., Lockhart, J. P. A., Chen, X., & Goldsmith, C. F. High temperature pyrolysis of 2-methyl furan. United States. doi:10.1039/c7cp07775k.
Tranter, R. S., Lynch, P. T., Randazzo, J. B., Lockhart, J. P. A., Chen, X., and Goldsmith, C. F. Fri . "High temperature pyrolysis of 2-methyl furan". United States. doi:10.1039/c7cp07775k. https://www.osti.gov/servlets/purl/1461436.
@article{osti_1461436,
title = {High temperature pyrolysis of 2-methyl furan},
author = {Tranter, R. S. and Lynch, P. T. and Randazzo, J. B. and Lockhart, J. P. A. and Chen, X. and Goldsmith, C. F.},
abstractNote = {The dissociation of 2-methyl furan at high temperatures has been studied in a combined experimental and theoretical approach to elucidate the details of this multi-channel unimolecular reaction. Laser schlieren densitometry studies were performed in a diaphragmless shock tube over the range 1600 < T < 2300 K and three pressures 60, 120 and 240 Torr. The theoretical study identified many reaction paths, most of which are initiated by the formation of carbenes. Of these paths, five account for 99% consumption of 2MF, and three account for 95% consumption. Simulations of the experimental results with a model that incorporated the theoretical predictions of reaction paths failed to reproduce the experimental data. This was resolved by increasing the rate of loss of an H-atom from the methyl group in 2-methyl furan by a factor of 2–4. The resulting model provides good simulations of the complete set of experimental data. In conclusion, the branching fractions for the three key reactions are both temperature and pressure dependent.},
doi = {10.1039/c7cp07775k},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 16,
volume = 20,
place = {United States},
year = {2018},
month = {2}
}

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Works referenced in this record:

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