Reorientational relaxation of aromatic molecules in the molecular cavity of crystalline syndiotactic polystyrene studied by molecular dynamics simulation

Material type: 文書・図像類

Author: TAMAI, Yoshinoriほか

Publisher: Elsevier Ltd

Publication date: 2005-04

Material Format: Digital

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Note (General)：: The reorientational motion of aromatic molecules, which are clathrated in the molecular cavity of the crystalline syndiotactic polystyrene δ form was ...

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Material Type: 文書・図像類
Title: Reorientational relaxation of aromatic molecules in the molecular cavity of crystalline syndiotactic polystyrene studied by molecular dynamics simulation
Author/Editor: TAMAI, Yoshinori
TSUJITA, Yoshiharu
FUKUDA, Mitsuhiro
Author Heading: TAMAI, Yoshinori
TSUJITA, Yoshiharu
FUKUDA, Mitsuhiro
Publication, Distribution, etc.: Elsevier Ltd
Publication Date: 2005-04
Publication Date (W3CDTF): 2005-04
Periodical title: Journal of Molecular Structure
No. or year of volume/issue: 739 1
Volume: 739
Issue: 1
Pages: 33-40
Text Language Code: eng
Subject Heading: Polystyrene
Clathrate
Reorientational relaxation
Simulation
Target Audience: 一般
Note (General): The reorientational motion of aromatic molecules, which are clathrated in the molecular cavity of the crystalline syndiotactic polystyrene δ form was investigated using a molecular dynamics simulation. The in-plane and out-of-plane reorientation of phenyl rings and the rotational motion of methyl groups were examined for the guest species: benzene, toluene, p-xylene, m-xylene, o-xylene, and mesitylene. The cavity structures, the host–guest interactions, and the resultant effects on the reorientational dynamics of the guests were investigated in detail. The reorientational relaxation time obeyed the Arrhenius law over a wide temperature range. The relaxation time was found to be significantly affected by the difference in the molecular structure of the guests, as a consequence of the variety in the host–guest interaction.
Source: https://u-fukui.repo.nii.ac.jp/?action=repository_action_common_download&item_id=22255&item_no=1&attribute_id=22&file_no=1
https://u-fukui.repo.nii.ac.jp/?action=repository_action_common_download&item_id=22255&item_no=1&attribute_id=22&file_no=1
Access Restrictions: 限定公開
Related Material (DOI): 10.1016/j.molstruc.2004.04.036
Data Provider (Database): 国立情報学研究所 : 学術機関リポジトリデータベース（IRDB）（機関リポジトリ）
https://irdb.nii.ac.jp
Original Data Provider (Database): 福井大学 : 福井大学学術機関リポジトリ