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Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination

Alan Long, Shamel Merchant, Aaron Vandeputte, Hans-Heinrich Carstensen (UGent) , Alexander Vervust (UGent) , Guy Marin (UGent) , Kevin Van Geem (UGent) and William Green
(2018) COMBUSTION AND FLAME. 187. p.247-256
Author
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Abstract
Cyclopentadiene (CPD) and cyclopentadienyl radical (CPDyl) reactions are known to provide fast routes to naphthalene and other polycyclic aromatic hydrocarbon (PAH) precursors in many systems. In this work, we combine literature quantum chemical pathways for the CPDyl + CPDyl recombination reaction and provide pressure dependent rate coefficient calculations and analysis. We find that the simplified 1-step global reaction leading to naphthalene and two H atoms used in many kinetic models is not an adequate description of this chemistry at conditions of relevance to pyrolysis and steam cracking. The C10H10 species is observed to live long enough to undergo H abstraction reactions to enter the C10H9 potential energy surface (PES). Rate coefficient expressions as functions of T and P are reported in CHEMKIN format for future use in kinetic modeling
Keywords
POLYCYCLIC AROMATIC-HYDROCARBONS, BOND-DISSOCIATION ENERGIES, STEEPEST-DESCENT METHOD, SET MODEL CHEMISTRY, THERMAL-DECOMPOSITION, PARTITION FUNCTION, COMBUSTION FLAMES, SOOT FORMATION, GAS REACTIONS, PYROLYSIS

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MLA
Long, Alan, et al. “Pressure Dependent Kinetic Analysis of Pathways to Naphthalene from Cyclopentadienyl Recombination.” COMBUSTION AND FLAME, vol. 187, 2018, pp. 247–56, doi:10.1016/j.combustflame.2017.09.00.
APA
Long, A., Merchant, S., Vandeputte, A., Carstensen, H.-H., Vervust, A., Marin, G., … Green, W. (2018). Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination. COMBUSTION AND FLAME, 187, 247–256. https://doi.org/10.1016/j.combustflame.2017.09.00
Chicago author-date
Long, Alan, Shamel Merchant, Aaron Vandeputte, Hans-Heinrich Carstensen, Alexander Vervust, Guy Marin, Kevin Van Geem, and William Green. 2018. “Pressure Dependent Kinetic Analysis of Pathways to Naphthalene from Cyclopentadienyl Recombination.” COMBUSTION AND FLAME 187: 247–56. https://doi.org/10.1016/j.combustflame.2017.09.00.
Chicago author-date (all authors)
Long, Alan, Shamel Merchant, Aaron Vandeputte, Hans-Heinrich Carstensen, Alexander Vervust, Guy Marin, Kevin Van Geem, and William Green. 2018. “Pressure Dependent Kinetic Analysis of Pathways to Naphthalene from Cyclopentadienyl Recombination.” COMBUSTION AND FLAME 187: 247–256. doi:10.1016/j.combustflame.2017.09.00.
Vancouver
1.
Long A, Merchant S, Vandeputte A, Carstensen H-H, Vervust A, Marin G, et al. Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination. COMBUSTION AND FLAME. 2018;187:247–56.
IEEE
[1]
A. Long et al., “Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination,” COMBUSTION AND FLAME, vol. 187, pp. 247–256, 2018.
@article{8544988,
  abstract     = {{Cyclopentadiene (CPD) and cyclopentadienyl radical (CPDyl) reactions are known to provide fast routes to
naphthalene and other polycyclic aromatic hydrocarbon (PAH) precursors in many systems. In this work, we combine literature quantum chemical pathways for the CPDyl + CPDyl recombination reaction and provide pressure dependent rate coefficient calculations and analysis. We find that the simplified 1-step global reaction leading to naphthalene and two H atoms used in many kinetic models is not an adequate description of this chemistry at conditions of relevance to pyrolysis and steam cracking. The C10H10 species is observed to live long enough to undergo H abstraction reactions to enter the C10H9 potential energy surface (PES). Rate coefficient expressions as functions of T and P are reported in CHEMKIN format for future use in kinetic modeling}},
  author       = {{Long, Alan and Merchant, Shamel and Vandeputte, Aaron and Carstensen, Hans-Heinrich and Vervust, Alexander and Marin, Guy and Van Geem, Kevin and Green, William}},
  issn         = {{0010-2180}},
  journal      = {{COMBUSTION AND FLAME}},
  keywords     = {{POLYCYCLIC AROMATIC-HYDROCARBONS,BOND-DISSOCIATION ENERGIES,STEEPEST-DESCENT METHOD,SET MODEL CHEMISTRY,THERMAL-DECOMPOSITION,PARTITION FUNCTION,COMBUSTION FLAMES,SOOT FORMATION,GAS REACTIONS,PYROLYSIS}},
  language     = {{eng}},
  pages        = {{247--256}},
  title        = {{Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination}},
  url          = {{http://doi.org/10.1016/j.combustflame.2017.09.00}},
  volume       = {{187}},
  year         = {{2018}},
}
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