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  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations

http://hdl.handle.net/2237/14160
50686d16-1c53-442c-a377-925775304099
名前 / ファイル ライセンス アクション
THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_22_224303.pdf THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_22_224303.pdf (2.5 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2010-09-16
タイトル
タイトル Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations
著者 Saha, Biswajit

× Saha, Biswajit

WEKO 38772

Saha, Biswajit

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Irle, Stephan

× Irle, Stephan

WEKO 38773

Irle, Stephan

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Morokuma, Keiji

× Morokuma, Keiji

WEKO 38774

Morokuma, Keiji

Search repository
権利
権利情報 Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
抄録
内容記述 High temperature quantum chemical molecular dynamics simulations on the polycyclic aromatic hydrocarbon (PAH) formation during combustion of benzene were performed using the density-functional tight-binding (DFTB) method. Systems with varying H/C of 0.8, 0.6, 0.4, and 0.2 and temperatures of Tn = 2500 K and Tn = 3000 K were employed for the study of the PAH formation and growth mechanism, and trajectories were analyzed by recording average C:H compositions, common elementary reactions and molecular species, ring count, and other characteristic quantities as functions of time. We found that at H/C = 0.8 mostly short polyacetylenic hydrocarbons were formed, and no significant PAH growth was found. At lower H/C ratio, longer polyacetylenic chains started to form and new five- and six-membered rings were created due to chain entanglement. Significant PAH growth forming only pericondensed PAHs was observed at lower H/C ratios of 0.4 and 0.2. In addition, smaller hydrocarbon species, such as C2H2, C2H, and C2, are constantly produced by fragmentation of hydrocarbons (unimolecular reactions) and remain common species, although they are simultaneously consumed by the H-abstraction-C2H2-addition growth mechanism. Hydrogen is found to have a clear inhibitive effect on PAH and carbon cluster growth in general, in agreement with recent experimental observations.
内容記述タイプ Abstract
出版者
出版者 American Institute of Physics
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
ISSN
収録物識別子タイプ ISSN
収録物識別子 0021-9606
書誌情報 THE JOURNAL OF CHEMICAL PHYSICS

巻 132, 号 22, p. 224303, 発行日 2010-06
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/14160
識別子タイプ HDL
URI
識別子 http://dx.doi.org/10.1063/1.3447895
識別子タイプ DOI
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