Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination
Author(s)
Long, Alan E.
Merchant, Shamel Sarfaraz
Vandeputte, Aaron
Carstensen, Hans-Heinrich
Vervust, Alexander J.
Marin, Guy B.
Van Geem, Kevin M.
Green Jr, William H
Date Issued
January 2018
Journal
Combustion and Flame
Publisher
Elsevier BV
Citation
Long, Alan E. et al. "Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination." Combustion and Flame 187 (January 2018): 247-256 © 2017 The Combustion Institute
Version
Author's final manuscript
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 C₁₀H₁₀species 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 (PAH); Cyclopentadiene; Naphthalene; Pressure dependent kinetics
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivs License
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1016/j.combustflame.2017.09.008
