Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination

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...

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Bibliographic Details
Published in:Combustion and flame Vol. 187; no. C; pp. 247 - 256
Main Authors: Long, Alan E., Merchant, Shamel S., Vandeputte, Aäron G., Carstensen, Hans-Heinrich, Vervust, Alexander J., Marin, Guy B., Van Geem, Kevin M., Green, William H.
Format: Journal Article
Language:English
Published: New York Elsevier Inc 01.01.2018
Elsevier BV
Elsevier
Subjects:
Catalytic cracking
Cracking (chemical engineering)
Cyclopentadiene
Kinetics
Mathematical analysis
Naphthalene
Polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons (PAH)
Potential energy
Pressure dependent kinetics
Pyrolysis
Quantum chemistry
Pressure dependent kinetics
Naphthalene
Polycyclic aromatic hydrocarbons (PAH)
Cyclopentadiene
ISSN:0010-2180, 1556-2921
Online Access:Get full text
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Summary: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.
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USDOE
SC0001198; SC0014901
ISSN:0010-2180
1556-2921
DOI:10.1016/j.combustflame.2017.09.008