@article{oai:kanazawa-u.repo.nii.ac.jp:00011003,
 author = {遠藤, 一央 and 井田, 朋智 and 水野, 元博 and Endo, Kazunaka and Matsumoto, Daisuke and Kato, Kenichi and Takagi, Yusuke and Ida, Tomonori and Mizuno, Motohiro and Saito, Kaori and Fukushima, Kazuhiko and Kato, Nobuhiko},
 issue = {4},
 journal = {Applied Surface Science},
 month = {Dec},
 note = {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., 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},
 pages = {1048--1051},
 title = {Fragment distribution of thermal decomposition for lignin monomer by QMD calculations using the excited and charged model molecules},
 volume = {255},
 year = {2008}
}