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タイトル: Fragment distribution of thermal decomposition for lignin monomer by QMD calculations using the excited and charged model molecules
著者: Endo, Kazunaka link image
Matsumoto, Daisuke
Kato, Kenichi
Takagi, Yusuke
Ida, Tomonori link image link image
Mizuno, Motohiro link image link image
Saito, Kaori
Fukushima, Kazuhiko
Kato, Nobuhiko
遠藤, 一央
水野, 元博
井田, 朋智
発行日: 2008年12月15日
出版社(者): Elsevier BV
雑誌名: Applied Surface Science
ISSN: 0169-4332
10.1016/j.apsusc.2008.05.277
巻: 255
号: 4
開始ページ: 1048
終了ページ: 1051
キーワード: Lignin monomer
MD simulation
MS
Thermal decomposition
抄録: 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.
URI: http://hdl.handle.net/2297/12656
関連URI: http://dx.doi.org/10.1016/j.apsusc.2008.05.277
http://www.elsevier.com/locate/issn/01694332
資料種別: Journal Article
版表示: author
出現コレクション:1.査読済論文(理)

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