Theoretical Study on Spatial and Temporal Inhomogeneous Dynamics in Condensed Phases

2008 Fiscal Year Self-evaluation Report

• Project/Area Number: 18066018
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Institute for Molecular Science
• Principal Investigator: SAITO Shinji Institute for Molecular Science, 理論・計算分子科学研究領域, 教授 (70262847)
• Project Period (FY): 2006 – 2009
• Keywords: 理論化学

Research Abstract

液体や溶液系などの柔軟性をもつ凝縮系のダイナミクスの解析手法の確立、理解の深化は、溶液・生体内をはじめ多くの動的現象の理解に不可欠である。本研究課題では、過冷却ダイナミクスの解析、複雑な運動から重要な情報を抽出する方法論の1つである多次元分光法の解析を通して、時間的・空間的不均一ダイナミクスの理論解析手法の確立を目指す。特に、以下の2点について研究を進めている。
(1)室温状態から過冷却状態にいたる液体ダイナミクスの解析
(2)多時間相関関数による詳細なダイナミクスの解析

Research Products

• [Journal Article] Molecular Dynamics Simulation of Nonlinear Spectroscopy of Intermolecular Motions of Liquid Water (2009)
  • Author(s): T. Yagasaki and US. Saito
  • Journal Title: Acc. Chem. Res (in press)
  • Peer Reviewed
• [Journal Article] Anisotropic Cooperative Structural Rearrangements in Sheared Supercooled Liquids (2009)
  • Author(s): A. Furukawa, UK. KimU, US. SaitoU, and H. Tanaka
  • Journal Title: Phys. Rev. Lett 102 Pages: 016001(4pages)
  • Peer Reviewed
• [Journal Article] Ultrafast Intermolecular Dynamics of Liquid Water: A Theoretical Study on Two-Dimensional Infrared Spectroscopy (2008)
  • Author(s): T. Yagasaki and US. Saito
  • Journal Title: J. Chem. Phys 128 Pages: 154521(7pages)
  • Peer Reviewed
• [Journal Article] Proton Transfer and Associated Molecular Rearrangements in Photocycle of Photoactive Yellow Protein ; Role of Water Molecular Migration on Proton Transfer Reaction (2007)
  • Author(s): M. Kamiya, US. SaitoU, and I. Ohmine
  • Journal Title: J. Phys. Chem. B 111 Pages: 2948-2956
  • Peer Reviewed
• [Journal Article] Fifth-Order Two-Dimensional Raman Spectroscopy of Liquid Water, Crystalline Ice Ih and Amorphous Ices : Sensitivity to Anharmonic Dynamics and Local Hydrogen Bond Network Structure (2006)
  • Author(s): S. SaitoU and I. Ohmine
  • Journal Title: J. Chem. Phys 126 Pages: 084506(12pages)
  • Peer Reviewed
• [Presentation] Intermolecular Dynamics of Water : Theoretical Studies of Heat Capacity and Nonlinear Infrared Spectroscopy (2009)
  • Author(s): S. Saito
  • Organizer: India-Japan Workshop on Frontiers in Molecular Spectroscopy and Theory
  • Place of Presentation: Kolkata(India)
  • Year and Date: 20090306-09
• [Presentation] Ultrafast Intermolecular Dynamics of Water (2008)
  • Author(s): T. Yagasaki and US. Saito
  • Organizer: 4th Conference on Coherent Multi-Dimensional Spectroscopy
  • Place of Presentation: Kyoto
  • Year and Date: 20080827-29
• [Presentation] Theoretical Two-Dimensional Spectroscopy of Water (2007)
  • Author(s): S. Saito
  • Organizer: Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan
  • Place of Presentation: Fukuoka
  • Year and Date: 20071122-25
• [Presentation] Theoretical Two-Dimensional Spectroscopy of Water (2007)
  • Author(s): S. Saito
  • Organizer: Korea-Japan Symposium
  • Place of Presentation: Jeju (Korea)
  • Year and Date: 20070705-07
• [Presentation] Theoretical study of Two- Dimensional Raman Spectroscopy of Liquid and Solid Water (2006)
  • Author(s): US. SaitoU and I. Ohmine
  • Organizer: 20th International Conference on Raman Spectroscopy
  • Place of Presentation: Yokohama
  • Year and Date: 20060820-25
• [Book] クラスターの科学-機能性ナノ構造体の創成 (2009)
  • Author(s): 西信之、佃達哉、斉藤真司、矢ヶ崎琢磨
  • Publisher: 米田出版
• [Book] 水の分子間運動の2次元赤外分光に関する理論計算、分子シミュレーション研究会会誌第40号 (2007)
  • Author(s): 矢ヶ崎琢磨、斉藤真司
  • Total Pages: 65-68
  • Publisher: アンサンブル
• [Remarks] ホームページ
  • URL: http://dyna.ims.ac.jp/shinji