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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| Vydáno v: | Combustion and flame Ročník 187; číslo C; s. 247 - 256 |
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| Hlavní autoři: | , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
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New York
Elsevier Inc
01.01.2018
Elsevier BV Elsevier |
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| ISSN: | 0010-2180, 1556-2921 |
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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. |
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| AbstractList | 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. 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 | Carstensen, Hans-Heinrich Long, Alan E. Green, William H. Van Geem, Kevin M. Marin, Guy B. Vandeputte, Aäron G. Merchant, Shamel S. Vervust, Alexander J. |
| Author_xml | – sequence: 1 givenname: Alan E. surname: Long fullname: Long, Alan E. organization: Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139, USA – sequence: 2 givenname: Shamel S. surname: Merchant fullname: Merchant, Shamel S. organization: ExxonMobil Research and Engineering, 1545 Route US 22 East, Annandale, N.J. 08801, USA – sequence: 3 givenname: Aäron G. surname: Vandeputte fullname: Vandeputte, Aäron G. organization: SABIC, Geleen Technology Center, Urmonderbaan 22, 6167 RD Geleen, The Netherlands – sequence: 4 givenname: Hans-Heinrich surname: Carstensen fullname: Carstensen, Hans-Heinrich organization: Laboratory for Chemical Technology, Ghent University, Technologiepark 914, B-9052 Gent, Belgium – sequence: 5 givenname: Alexander J. orcidid: 0000-0001-9438-7557 surname: Vervust fullname: Vervust, Alexander J. organization: Laboratory for Chemical Technology, Ghent University, Technologiepark 914, B-9052 Gent, Belgium – sequence: 6 givenname: Guy B. surname: Marin fullname: Marin, Guy B. organization: Laboratory for Chemical Technology, Ghent University, Technologiepark 914, B-9052 Gent, Belgium – sequence: 7 givenname: Kevin M. surname: Van Geem fullname: Van Geem, Kevin M. organization: Laboratory for Chemical Technology, Ghent University, Technologiepark 914, B-9052 Gent, Belgium – sequence: 8 givenname: William H. orcidid: 0000-0003-2603-9694 surname: Green fullname: Green, William H. email: whgreen@mit.edu organization: Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139, USA |
| BackLink | https://www.osti.gov/biblio/1547100$$D View this record in Osti.gov |
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| Keywords | Pressure dependent kinetics Naphthalene Polycyclic aromatic hydrocarbons (PAH) Cyclopentadiene |
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| SubjectTerms | 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 |
| Title | Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination |
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