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Fragment distribution of thermal decomposition for lignin monomer by QMD calculations using the excited and charged model molecules
https://doi.org/10.24517/00010990
https://doi.org/10.24517/000109905e733f5d-6c8a-44f6-81f2-26fffbe991bb
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-ENDO-K-1048.pdf (385.5 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||
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| 公開日 | 2017-10-03 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Fragment distribution of thermal decomposition for lignin monomer by QMD calculations using the excited and charged model molecules | |||||||||||
| 言語 | en | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| ID登録 | ||||||||||||
| ID登録 | 10.24517/00010990 | |||||||||||
| ID登録タイプ | JaLC | |||||||||||
| 著者 |
Endo, Kazunaka
× Endo, Kazunaka× Matsumoto, Daisuke× Kato, Kenichi× Takagi, Yusuke× Ida, Tomonori× Mizuno, Motohiro
WEKO
359
× Saito, Kaori× Fukushima, Kazuhiko× Kato, Nobuhiko |
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| 著者別表示 |
遠藤, 一央
× 遠藤, 一央
× 井田, 朋智
× 水野, 元博
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| 提供者所属 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | 金沢大学ナノマテリアル研究所 / 金沢大学理工研究域数物科学系 | |||||||||||
| 書誌情報 |
Applied Surface Science 巻 255, 号 4, p. 1048-1051, 発行日 2008-12-15 |
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| ISSN | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 0169-4332 | |||||||||||
| item_4_source_id_11 | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA10503400 | |||||||||||
| DOI | ||||||||||||
| 関連タイプ | isVersionOf | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | Elsevier BV | |||||||||||
| 抄録 | ||||||||||||
| 内容記述タイプ | Abstract | |||||||||||
| 内容記述 | Simulations with a quantum molecular dynamics (QMD) method (MD with MO) were demonstrated on the thermal decomposition of lignin monomer at the ground state including excited and positive charged states. Geometry and energy optimized results of the lignin monomer at the singlet and triplet states in single excitation, and at (+2) positive charged state by semi-empirical AM1 MO calculations were used as the initial MD step of QMD calculations. In the QMD calculations, we controlled the total energy of the system using Nóse-Hoover thermostats in the total energy range of 0.69-0.95 eV, and the sampling position data with a time step of 0.5 fs were carried out up to 5000 steps at 50 different initial conditions. The calculated neutral, positive and negative charged fragment distributions of the monomer model with 0.82 eV energy control were obtained as 90.6, 3.5, and 5.9% to the total fragments, respectively. The ratios seem to correspond well with to the values observed experimentally in SIMS. Crown Copyright © 2008. | |||||||||||
| 著者版フラグ | ||||||||||||
| 出版タイプ | AM | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||
| 関連URI | ||||||||||||
| 関連タイプ | isVersionOf | |||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | https://doi.org/10.1016/j.apsusc.2008.05.277 | |||||||||||
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| 関連タイプ | isVersionOf | |||||||||||
| 識別子タイプ | URI | |||||||||||
| 関連識別子 | http://www.elsevier.com/locate/issn/01694332 | |||||||||||
