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...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | en_US |
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Elsevier BV
2020
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| Online Access: | https://hdl.handle.net/1721.1/123827 |
| _version_ | 1826204459614601216 |
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| author | 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 |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering 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 |
| author_sort | Long, Alan E. |
| collection | MIT |
| description | 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 |
| first_indexed | 2024-09-23T12:55:04Z |
| format | Article |
| id | mit-1721.1/123827 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T12:55:04Z |
| publishDate | 2020 |
| publisher | Elsevier BV |
| record_format | dspace |
| spelling | mit-1721.1/1238272022-10-01T11:56:14Z Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination 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 Massachusetts Institute of Technology. Department of Chemical Engineering Green, William, H 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 United States. Department of Energy (Grant DE-SC0014901) 2020-02-18T21:55:18Z 2020-02-18T21:55:18Z 2018-01 2017-08 Article http://purl.org/eprint/type/JournalArticle 0010-2180 https://hdl.handle.net/1721.1/123827 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 en_US http://dx.doi.org/10.1016/j.combustflame.2017.09.008 Combustion and Flame Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf application/octet-stream text/plain application/pdf Elsevier BV Prof. Green |
| spellingShingle | 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 Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
| title | Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
| title_full | Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
| title_fullStr | Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
| title_full_unstemmed | Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
| title_short | Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
| title_sort | pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
| url | https://hdl.handle.net/1721.1/123827 |
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