Experimental and theoretical studies on decomposition of pyrrolidine

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

doi:10.1016/j.proci.2010.06.034

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 journal › Article › peer-review

17 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 C₄H₈N, C₄H₇, C₃H₅, C₃H ₃, C₂H₅, CHO, and CH₃. Detected molecular intermediates include the isomers of C₂H₄O (ethenol and acetaldehyde), C₃H₄ (propyne and allene), C₄H₆ (1,3-butadiene and 1-butyne) and C₄H 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 language	English (US)
Pages (from-to)	415-423
Number of pages	9
Journal	Proceedings of the Combustion Institute
Volume	33
Issue number	1
DOIs	https://doi.org/10.1016/j.proci.2010.06.034
State	Published - 2011
Externally published	Yes

Keywords

Decomposition pathway
G3B3
Low pressure premixed flame
Pyrrolidine

ASJC Scopus subject areas

General Chemical Engineering
Mechanical Engineering
Physical and Theoretical Chemistry

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10.1016/j.proci.2010.06.034

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title = "Experimental and theoretical studies on decomposition of pyrrolidine",

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 C4H8N, C4H7, C3H5, C3H 3, C2H5, CHO, and CH3. Detected molecular intermediates include the isomers of C2H4O (ethenol and acetaldehyde), C3H4 (propyne and allene), C4H6 (1,3-butadiene and 1-butyne) and C4H 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.",

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author = "Zhandong Wang and Arnas Lucassen and Lidong Zhang and Jiuzhong Yang and Katharina Kohse-H{\"o}inghaus and Fei Qi",

year = "2011",

doi = "10.1016/j.proci.2010.06.034",

language = "English (US)",

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T1 - Experimental and theoretical studies on decomposition of pyrrolidine

AU - Wang, Zhandong

AU - Lucassen, Arnas

AU - Zhang, Lidong

AU - Yang, Jiuzhong

AU - Kohse-Höinghaus, Katharina

AU - Qi, Fei

PY - 2011

Y1 - 2011

N2 - 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 C4H8N, C4H7, C3H5, C3H 3, C2H5, CHO, and CH3. Detected molecular intermediates include the isomers of C2H4O (ethenol and acetaldehyde), C3H4 (propyne and allene), C4H6 (1,3-butadiene and 1-butyne) and C4H 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.

AB - 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 C4H8N, C4H7, C3H5, C3H 3, C2H5, CHO, and CH3. Detected molecular intermediates include the isomers of C2H4O (ethenol and acetaldehyde), C3H4 (propyne and allene), C4H6 (1,3-butadiene and 1-butyne) and C4H 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.

KW - Decomposition pathway

KW - G3B3

KW - Low pressure premixed flame

KW - Pyrrolidine

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Experimental and theoretical studies on decomposition of pyrrolidine

Abstract

Keywords

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