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Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations
http://hdl.handle.net/2237/14160
http://hdl.handle.net/2237/1416050686d16-1c53-442c-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 (2.5 MB)
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| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||
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| 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 | |||||
| 言語 | en | |||||
| 著者 |
Saha, Biswajit
× Saha, Biswajit× Irle, Stephan× Morokuma, Keiji |
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| アクセス権 | ||||||
| アクセス権 | open access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
| 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. | |||||
| 言語 | en | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 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. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| 言語 | en | |||||
| 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 | |||||
| 出版タイプ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1063/1.3447895 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| 書誌情報 |
en : THE JOURNAL OF CHEMICAL PHYSICS 巻 132, 号 22, p. 224303, 発行日 2010-06 |
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| フォーマット | ||||||
| 値 | application/pdf | |||||
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| 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 | |||||
