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Experimental and kinetic modeling study on the gas-phase pyrolysis of hydroxycinnamaldehyde model compounds

Liang Li (UGent) , Ruben Van de Vijver (UGent) , Andreas Eschenbacher (UGent) , Florence Vermeire (UGent) and Kevin Van Geem (UGent)
(2022) ENERGY & FUELS. 36(19). p.12031-12045
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Abstract
Hydroxycinnamaldehyde monomers are major pyrolysis products of lignocellulose biomass and important intermediates in lignin biosynthesis. In this work, for the first time, the gas-phase pyrolysis of two hydroxycinnamaldehyde monomers, p-coumaraldehyde (PA) and coniferaldehyde (CoA), was studied experimentally and theoretically at 873-1123 and 723-923 K, respectively. The experimental data were gathered using a tandem pyrolysis reactor hyphenated with a GC X GC FID/TOF-MS and a customized GC for on-line analysis. This allowed us to quantify polyaromatic compounds with up to four aromatic rings. The potential energy surface calculations at the CBS-QB3 level helped us to identify a new decomposition path of primary phenoxy-type radicals in PA and CoA pyrolysis, causing the decarbonylation of side-chain (-CH=CHCHO) via a combination of trans-cis isomerization and H-atom migration. This new pathway is essential to predict the conversion of the reactants and major product yields accurately. It is thus essential that similar pathways should be explicitly accounted for in all future first principles-based models that are developed for lignin pyrolysis and oxidation.
Keywords
Energy Engineering and Power Technology, Fuel Technology, General Chemical Engineering

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Citation

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MLA
Li, Liang, et al. “Experimental and Kinetic Modeling Study on the Gas-Phase Pyrolysis of Hydroxycinnamaldehyde Model Compounds.” ENERGY & FUELS, vol. 36, no. 19, 2022, pp. 12031–45, doi:10.1021/acs.energyfuels.2c02042.
APA
Li, L., Van de Vijver, R., Eschenbacher, A., Vermeire, F., & Van Geem, K. (2022). Experimental and kinetic modeling study on the gas-phase pyrolysis of hydroxycinnamaldehyde model compounds. ENERGY & FUELS, 36(19), 12031–12045. https://doi.org/10.1021/acs.energyfuels.2c02042
Chicago author-date
Li, Liang, Ruben Van de Vijver, Andreas Eschenbacher, Florence Vermeire, and Kevin Van Geem. 2022. “Experimental and Kinetic Modeling Study on the Gas-Phase Pyrolysis of Hydroxycinnamaldehyde Model Compounds.” ENERGY & FUELS 36 (19): 12031–45. https://doi.org/10.1021/acs.energyfuels.2c02042.
Chicago author-date (all authors)
Li, Liang, Ruben Van de Vijver, Andreas Eschenbacher, Florence Vermeire, and Kevin Van Geem. 2022. “Experimental and Kinetic Modeling Study on the Gas-Phase Pyrolysis of Hydroxycinnamaldehyde Model Compounds.” ENERGY & FUELS 36 (19): 12031–12045. doi:10.1021/acs.energyfuels.2c02042.
Vancouver
1.
Li L, Van de Vijver R, Eschenbacher A, Vermeire F, Van Geem K. Experimental and kinetic modeling study on the gas-phase pyrolysis of hydroxycinnamaldehyde model compounds. ENERGY & FUELS. 2022;36(19):12031–45.
IEEE
[1]
L. Li, R. Van de Vijver, A. Eschenbacher, F. Vermeire, and K. Van Geem, “Experimental and kinetic modeling study on the gas-phase pyrolysis of hydroxycinnamaldehyde model compounds,” ENERGY & FUELS, vol. 36, no. 19, pp. 12031–12045, 2022.
@article{8770112,
  abstract     = {{Hydroxycinnamaldehyde monomers are major pyrolysis products of lignocellulose biomass and important intermediates in lignin biosynthesis. In this work, for the first time, the gas-phase pyrolysis of two hydroxycinnamaldehyde monomers, p-coumaraldehyde (PA) and coniferaldehyde (CoA), was studied experimentally and theoretically at 873-1123 and 723-923 K, respectively. The experimental data were gathered using a tandem pyrolysis reactor hyphenated with a GC X GC FID/TOF-MS and a customized GC for on-line analysis. This allowed us to quantify polyaromatic compounds with up to four aromatic rings. The potential energy surface calculations at the CBS-QB3 level helped us to identify a new decomposition path of primary phenoxy-type radicals in PA and CoA pyrolysis, causing the decarbonylation of side-chain (-CH=CHCHO) via a combination of trans-cis isomerization and H-atom migration. This new pathway is essential to predict the conversion of the reactants and major product yields accurately. It is thus essential that similar pathways should be explicitly accounted for in all future first principles-based models that are developed for lignin pyrolysis and oxidation.}},
  author       = {{Li, Liang and Van de Vijver, Ruben and Eschenbacher, Andreas and Vermeire, Florence and Van Geem, Kevin}},
  issn         = {{0887-0624}},
  journal      = {{ENERGY & FUELS}},
  keywords     = {{Energy Engineering and Power Technology,Fuel Technology,General Chemical Engineering}},
  language     = {{eng}},
  number       = {{19}},
  pages        = {{12031--12045}},
  title        = {{Experimental and kinetic modeling study on the gas-phase pyrolysis of hydroxycinnamaldehyde model compounds}},
  url          = {{http://doi.org/10.1021/acs.energyfuels.2c02042}},
  volume       = {{36}},
  year         = {{2022}},
}
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