A chemical kinetic study of tertiary-butanol in a flow reactor and a counterflow diffusion flame

Joseph K. Lefkowitz, Joshua S. Heyne, Sang Hee Won, Stephen Dooley, Hwan Ho Kim, Francis M. Haas, Saeed Jahangirian, Frederick L. Dryer, Yiguang Ju

Research output: Contribution to journalArticle

47 Scopus citations

Abstract

The combustion chemistry of tertiary-butanol is studied experimentally in a high pressure flow reactor and in counterflow diffusion flames. Princeton Variable Pressure Flow Reactor results show that t-butanol does not exhibit low temperature chemistry, and thus has no negative temperature coefficient behavior under the studied conditions. The onset of gas phase chemistry at high pressure occurs at ~780. K. Over the temperature range of 780-950. K, t-butanol primarily reacts through hydrogen abstraction - alkyl or alkoxy radical beta-scission pathways to form methyl and propen-2-ol, which likely tautomerizes in the sampling system to form acetone. A species sampling study of a t-butanol counterflow diffusion flame reveals that the high temperature consumption routes of t-butanol lead to the stable intermediates isobutene, acetone, and methane, with isobutene existing in the highest concentrations. The extinction limits of t-butanol, isobutene, acetone, and methane diffusion flames are also reported. On a transport-weighted enthalpy basis, t-butanol extinguishes more readily than any of its primary intermediates, signifying that it is kinetically less resistant to extinction than the products of its initial reactions. Numerical simulation of these t-butanol flames reveals that the isobutene and acetone chemistry sub-models significantly affect the computed extinction limits. Improvement in the current understanding of isobutene oxidation kinetics, in particular, appears necessary to developing reliable kinetic models for t-butanol combustion.

Original languageEnglish (US)
Pages (from-to)968-978
Number of pages11
JournalCombustion and Flame
Volume159
Issue number3
DOIs
StatePublished - Mar 1 2012

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Physics and Astronomy(all)

Keywords

  • Butanol
  • Combustion
  • Flame
  • Flow reactor
  • Kinetic
  • Tertiary-butanol

Fingerprint Dive into the research topics of 'A chemical kinetic study of tertiary-butanol in a flow reactor and a counterflow diffusion flame'. Together they form a unique fingerprint.

  • Cite this

    Lefkowitz, J. K., Heyne, J. S., Won, S. H., Dooley, S., Kim, H. H., Haas, F. M., Jahangirian, S., Dryer, F. L., & Ju, Y. (2012). A chemical kinetic study of tertiary-butanol in a flow reactor and a counterflow diffusion flame. Combustion and Flame, 159(3), 968-978. https://doi.org/10.1016/j.combustflame.2011.10.004