Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies.

DOI Web Site 4 References
  • HOUJOU Hirohiko
    Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan Environmental Science Center, The University of Tokyo, 3-7-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
  • NAKAJIMA Hirota
    Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan
  • OKAMURA Shota
    Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan
  • KIKUOKA Ryutaro
    Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan

Bibliographic Information

Other Title
  • 分子集合体の弾性体モデルにもとづく粗視化剛性行列の力学的解釈

Abstract

<p>We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeling of molecular assemblies. Comparison between the numerical and analytical data allows the 13 parameters regarding the dimension and mechanical properties of the putative elastic body. The results for 57 molecular dimers with various hydrogen-bond multiplicity demonstrate that the obtained parameters were physically reasonable and well-reproduced the wavenumbers of normal-mode vibrations.</p>

Journal

References(4)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top