Experimental and theoretical studies on decomposition of pyrrolidine

Zhandong Wang, Arnas Lucassen, Lidong Zhang, Jiuzhong Yang, Katharina Kohse-Höinghaus*, Fei Qi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

A laminar premixed pyrrolidine/oxygen/argon flame with volume ratio C/O/N of 1.0/2.4/0.25 at 40 mbar was investigated using molecular-beam mass spectrometry (MBMS) with tunable synchrotron vacuum ultraviolet (VUV) photoionization. About 50 species were identified from photoionization efficiency (PIE) spectra, including various air pollutants such as nitric oxide, ammonia, hydrogen cyanide, acetonitrile, formaldehyde, acetaldehyde, and propanal. Some radicals were detected including C 4 H 8 N, C 4 H 7 , C 3 H 5 , C 3 H 3 , C 2 H 5 , CHO, and CH 3 . Detected molecular intermediates include the isomers of C 2 H 4 O (ethenol and acetaldehyde), C 3 H 4 (propyne and allene), C 4 H 6 (1,3-butadiene and 1-butyne) and C 4 H 8 (1-butene and 2-butene). Based on the experimental observations, the decomposition and ring-opening pathways of pyrrolidine were calculated at G3B3 level. Also, likely reaction channels from the products of H-and H 2 -elimination reactions were proposed. This combined experimental and theoretical investigation intends to shed light on the decomposition channels of pyrrolidine which may assist the development of a kinetic model for pyrrolidine pyrolysis and combustion.

Original languageEnglish (US)
Pages (from-to)415-423
Number of pages9
JournalProceedings of the Combustion Institute
Volume33
Issue number1
DOIs
StatePublished - Jan 10 2011

Keywords

  • Decomposition pathway
  • G3B3
  • Low pressure premixed flame
  • Pyrrolidine

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Mechanical Engineering
  • Physical and Theoretical Chemistry

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