Study of a vitrinite macromolecular structure evolution control mechanism of the energy barrier in hydrocarbon generation

Li, Wu, Zhu, Yanming, Song, Yu and Wang, Meng (2014). Study of a vitrinite macromolecular structure evolution control mechanism of the energy barrier in hydrocarbon generation. In: 4th (2013) Sino-Australian Symposium on Advanced Coal and Biomass Utilisation Technologies. 4th (2013) Sino-Australian Symposium on Advanced Coal and Biomass Utilisation Technologies, Wuhan, China, (500-509). 9-11 December 2013. doi:10.1021/ef4020108


Author Li, Wu
Zhu, Yanming
Song, Yu
Wang, Meng
Title of paper Study of a vitrinite macromolecular structure evolution control mechanism of the energy barrier in hydrocarbon generation
Conference name 4th (2013) Sino-Australian Symposium on Advanced Coal and Biomass Utilisation Technologies
Conference location Wuhan, China
Conference dates 9-11 December 2013
Proceedings title 4th (2013) Sino-Australian Symposium on Advanced Coal and Biomass Utilisation Technologies   Check publisher's open access policy
Journal name Energy and Fuels   Check publisher's open access policy
Place of Publication Washington, DC, United States
Publisher American Chemical Society
Publication Year 2014
Year available 2013
Sub-type Fully published paper
DOI 10.1021/ef4020108
ISSN 0887-0624
1520-5029
Volume 28
Issue 1
Start page 500
End page 509
Total pages 10
Collection year 2014
Language eng
Abstract/Summary An energy barrier mechanism exists in the hydrocarbon generation of vitrinite. Traditional coal geochemistry is unable to explain the mechanism of the macromolecular structure evolution in the process of hydrocarbon generation. This paper studies the hydrocarbon generation characteristics by thermal simulation experiments to obtain the control mechanism of the vitrinite macromolecular structure evolution control on hydrocarbon generation. The vitrinite structure characteristics were studied by Fourier transform infrared spectroscopy (FTIR) and carbon-13 nuclear magnetic resonance (13C NMR), and the structural parameters of vitrinite were calculated. On the basis of building the model of the macromolecular structure in a vitrinte sample, the coupling mechanism between hydrocarbon generation and the evolution of the vitrinite structure was determined through quantum chemistry. These results are important and practical for the coalification theory and coalbed methane (CBM), shale gas, and other unconventional gases. The results showed that the hydrocarbon production rate increased along with increasing maturity. Gaseous hydrocarbon consists of methane and heavy hydrocarbon alkanes and alkenes. The C2-5/C1-5 ratio decreases linearly with increasing maturity. The intensity of the vitrinite functional group absorption peak decreases. Aliphatic hydrocarbons have an absorption peak before 430 C, which then declines to periodic variation characteristics. The intensity of the absorption peak because of the Cî - O moiety of aromatic hydrocarbons (1600 cm-1) decreases. The response of the intensity of substituted aromatic hydrocarbons is weak. A polyester reaction occurs at 450 C. The aromatic carbon rate change is divided into three stages. The average molecular potential energy decreases with the pyrolysis process. Vitrinite removed the methyl macromolecular structure first and then the aliphatic hydrocarbons, aliphatic chain rings, and other bonds.
Q-Index Code E1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Published online ahead of print 19 December 2013.

Document type: Conference Paper
Collections: School of Chemical Engineering Publications
Official 2014 Collection
 
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