Simulation of SIMS for monomer and dimer of lignin under the assumption of thermal decomposition using QMD method,

Simulation of SIMS for monomer and dimer of lignin under the assumption of thermal decomposition using QMD method,

フォーマット:

論文

責任表示:

Kato, Kenichi ; Endo, Kazunaka ; Matsumoto, Daisuke ; Ida, Tomonori ; Saito, Kaori ; Fukushima, Kazuhiko ; Kato, Nobuhiko

言語:

英語

出版情報:

Elsevier BV, 2008-12-15

著者名:

掲載情報:

Applied Surface Science

ISSN:

0169-4332

巻:

255

通号:

4

開始ページ:

1040

終了ページ:

1043

バージョン:

author

概要:

金沢大学理工研究域物質化学系<br />The thermal decomposition of the monomer and dimer of lignin has been simulated by a quantum molecular dynamics (DMD) method. In the calculation, we controlled the total energy of the system using Nóse-Hoover ther … mostats 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 3000 (1.5 ps) or 5000 (2.5 ps) steps in ab initio and semiempirical MO methods, respectively. We obtained the thermally decomposed fragments with positive, neutral and negative charges from SCF MO calculation at each data of the last MD step, and simulated the fragment distribution of the monomer and dimer lignins from the last step in 30-40 runs. Simulated mass numbers of positively and negatively charged fragments for lignin monomer and dimer showed considerably good accordance with the experimental results in TOF-SIMS observed by Saito and co-workers. © 2008 Elsevier B.V. All rights reserved. 続きを見る

URL:

http://hdl.handle.net/2297/12657

タイトル・著者・出版者が同じ資料

詳細

主題:	Lignin; Molecular dynamics simulation; SIMS; Thermal decomposition
受理日:	2008-12-15

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