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2009 Fiscal Year Final Research Report

Theoretical Study on Spatial and Temporal Heterogeneous Dynamics in Condensed Phases

Research Project

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Project/Area Number 18066018
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionInstitute 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)

Co-Investigator(Kenkyū-buntansha) TANIMURA Yoshitaka  京都大学, 理学系研究科, 教授 (20270465)
MIYAZAKI Kunimasa  高知工科大学, 総合研究所, 准教授 (40449913)
Co-Investigator(Renkei-kenkyūsha) KIM Kang  分子科学研究所, 理論・計算分子科学研究領域, 助教 (20442527)
Project Period (FY) 2006 – 2009
Keywords理論化学
Research Abstract

We have been investigating fluctuations and relaxations in spatial and temporal heterogeneous dynamics. We developed a first-principal method to calculate third-order nonlinear spectroscopy. We resolved the fluctuations and energy relaxation dynamics intermolecular dynamics of liquid water and ice and presented a molecular picture for the intermolecular dynamics in water which have been observed in recent experiments. We investigated heterogeneous dynamics by means of three-time correlation functions. As a result, it was revealed that the newly introduced three-time correlation function is sensitive to the heterogeneous dynamics and couplings of correlated motions over a wide range of time scales which are hidden in the conventional two-time correlation functions. In addition to these studies, we studied the anomalous temperature dependence of constant pressure heat capacity, C_P, of water by using the complex heat capacity calculated from molecular dynamics simulation. The present study revealed the spatial and temporal energy fluctuation that produces sudden increase in C_P with decreasing temperature.

  • Research Products

    (30 results)

All 2010 2009 2008 2007 2006 Other

All Journal Article (10 results) (of which Peer Reviewed: 10 results) Presentation (17 results) Book (2 results) Remarks (1 results)

  • [Journal Article] Ultrafast Energy Relaxation and Anisotropy Decay of the Librational Motion in Liquid Water: A Molecular Dynamics Study2009

    • Author(s)
      T. Yagasaki, J. Ono, S. Saito
    • Journal Title

      J. Chem. Phys. 131

      Pages: 164511

    • Peer Reviewed
  • [Journal Article] Slow Dynamics in Random Media: Crossover from Glass to Localization Transition2009

    • Author(s)
      K. Kim, K. Miyazaki, S. Saito
    • Journal Title

      Europhys. Lett. 88

      Pages: 36002

    • Peer Reviewed
  • [Journal Article] Multiple Time Scales Hidden in Heterogeneous Dynamics of Glass-Forming Liquids2009

    • Author(s)
      K. Kim, S. Saito
    • Journal Title

      Phys. Rev. E 79

      Pages: 060501

    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Nonlinear Spectroscopies of Intermolecular Motions in Liquid Water2009

    • Author(s)
      T. Yagasaki, S. Saito
    • Journal Title

      Acc. Chem. Res. 42

      Pages: 1250-1258

    • Peer Reviewed
  • [Journal Article] Anisotropic Cooperative Structural Rearrangements in Sheared Supercooled Liquids2009

    • Author(s)
      A. Furukawa, K. Kim, S. Saito, H. Tanaka
    • Journal Title

      Phys. Rev. Lett. 102

      Pages: 016001

    • Peer Reviewed
  • [Journal Article] Ultrafast Intermolecular Dynamics of Liquid Water: A Theoretical Study on Two-Dimensional Infrared Spectroscopy2008

    • Author(s)
      T. Yagasaki, S. Saito
    • Journal Title

      J. Chem. Phys. 128

      Pages: 154521

    • Peer Reviewed
  • [Journal Article] Proton Transfer and Associated Molecular Rearrangements in the Photocycle of Photoactive Yellow Protein: Role of Water Molecular Migration on the Proton Transfer Reaction2007

    • Author(s)
      M. Kamiya, S. Saito, I. Ohmine
    • Journal Title

      J. Phys. Chem. B 111

      Pages: 2948-2956

    • Peer Reviewed
  • [Journal Article] Origin of Slow Relaxation in Liquid Water Dynamics: A Possible Scenario for the Presence of Bottleneck in Phase Space2006

    • Author(s)
      A. Shudo, K. Ichiki, S. Saito
    • Journal Title

      Europhys. Lett. 73

      Pages: 826-832

    • Peer Reviewed
  • [Journal Article] Mechanism of Ion Permeation in Model Channel; Free Energy Surface and Dynamics of K+ Ion Transport in Anion-Doped Carbon Nanotube.2006

    • Author(s)
      T. Sumikama, S. Saito, I. Ohmine
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 20671-20677

    • Peer Reviewed
  • [Journal Article] Fifth-order Two- Dimensional Raman Spectroscopy of Liquid Water, Crystalline Ice lh and Amorphous Ices: Sensitivity to Anharmonic Dynamics and Local Hydrogen Bond Network Structure.2006

    • Author(s)
      S. Saito, I. Ohmine
    • Journal Title

      J. Chem. Phys 125

      Pages: 084506

    • Peer Reviewed
  • [Presentation] 過冷却液体の動的不均一性について時間スケールに関する一考察2010

    • Author(s)
      金鋼、斉藤真司
    • Organizer
      日本物理学会第65回年次大会
    • Place of Presentation
      岡山大学、岡山(岡山県)
    • Year and Date
      20100320-20100323
  • [Presentation] 特異的温度依存性を示す水の比熱を生み出す揺らぎ'2010

    • Author(s)
      斉藤真司、B. Bagchi、大峯巖
    • Organizer
      スーパーコンピューターワークショップ2010
    • Place of Presentation
      分子科学研究所、岡崎(愛知県)
    • Year and Date
      20100113-20100114
  • [Presentation] ‘Molecular Simulations of Signal Transduction Protein Ras: Structural Changes and Reaction'2010

    • Author(s)
      C. Kobayashi, M. Higashi, S. Saito
    • Organizer
      International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      Kyoto
    • Year and Date
      20100107-20100109
  • [Presentation] Heterogeneous Dynamics: From 2D IR Spectroscopy of Water to Dynamics of Supercooled Liquids2010

    • Author(s)
      T. Yagasaki, K. Kim, S. Saito
    • Organizer
      International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      Kyoto Univ., Kyoto
    • Year and Date
      20100107-20100109
  • [Presentation] Molecular Simulations of Signal Transduction Protein Ras: Structural Changes and Reaction2009

    • Author(s)
      C. Kobayashi, M. Higashi, S. Saito
    • Organizer
      2nd Japan-Korea Seminars on Biomolecular Sciences-Experiments and Simulations
    • Place of Presentation
      Nagoya Univ., Nagoya
    • Year and Date
      20091222-20091223
  • [Presentation] 純水および水溶液中における水の分子間ダイナミクスに関する理論的研究2009

    • Author(s)
      小野純一、谷村吉隆、斉藤真司
    • Organizer
      日本物理学会2009年秋季大会
    • Place of Presentation
      熊本大学、熊本(熊本県)
    • Year and Date
      20090925-20090928
  • [Presentation] 過冷却液体における動的不均一性の多重時間スケール2009

    • Author(s)
      金鋼、斉藤真司
    • Organizer
      日本物理学会2009年秋季大会
    • Place of Presentation
      熊本大学、熊本(熊本県)
    • Year and Date
      20090925-20090928
  • [Presentation] 2次元紫外・可視分光法の提案:理論計算手法の開発'2009

    • Author(s)
      平塚暁裕、赤間知子、渥美照夫、矢ヶ崎琢磨、斉藤真司、中井浩巳
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学、名古屋(愛知県)
    • Year and Date
      20090921-20090924
  • [Presentation] 分子動力学シミュレーションによる水の分子間ダイナミクスの解析2009

    • Author(s)
      斉藤真司
    • Organizer
      日本化学会東北支部平成21年度化学系学協会東北大会
    • Place of Presentation
      日本大学、郡山市(福島県)
    • Year and Date
      20090919-20090921
  • [Presentation] ‘Ultrafast energy relaxation and anisotropy decay of the librational motionin liquid water: A molecular dynamics study'2009

    • Author(s)
      T. Yagasaki, S. Saito
    • Organizer
      Japan-Korea Symposium on Molecular Science
    • Place of Presentation
      Awaji Yumebutai, Awaji
    • Year and Date
      20090712-20090714
  • [Presentation] 009). (ポスター発表)(5)S. Saito, ‘Theoretical study on anomalous temperature dependence of constant pressure heat capacity of water'2009

    • Author(s)
      S. Saito
    • Organizer
      Japan-Korea Symposium on Molecular Science
    • Place of Presentation
      Awaji Yumebutai, Awaji
    • Year and Date
      20090712-20090714
  • [Presentation] ‘Ion Permeation through Model Channel'2009

    • Author(s)
      T. Sumikama, S. Saito, I. Ohmine
    • Organizer
      International Symposium on Reaction Dynamics of Many-Body Chemical Systems
    • Place of Presentation
      Kyoto Univ., Kyoto
    • Year and Date
      20090622-20090624
  • [Presentation] Intermolecular Dynamics of Liquid Water: Theoretical Study of Nonlinear Infrared Spectroscopy2009

    • Author(s)
      T. Yagasaki, S. Saito
    • Organizer
      International Symposium on Reaction Dynamics of Many-Body Chemical Systems
    • Place of Presentation
      Kyoto Univ., Kyoto
    • Year and Date
      20090622-20090624
  • [Presentation] Intermolecular dynamics of Liquid Water: Theoretical Studies of Heat Capacity and Nonlinear Infrared Spectroscopy2009

    • Author(s)
      S. Saito
    • Organizer
      2nd KIAS International Symposium on Recent Progress in Computer Simulations in Molecular Sciences, KIAS
    • Place of Presentation
      Seoul (Korea)
    • Year and Date
      20090614-20090616
  • [Presentation] 2次元紫外・可視分光法に関する理論的研究2009

    • Author(s)
      平塚暁裕、赤間知子、渥美照夫、斉藤真司、中井浩巳
    • Organizer
      理論化学討論会
    • Place of Presentation
      東京大学、本郷(東京都)
    • Year and Date
      20090528-20090530
  • [Presentation] A Theoretical Study of Intermolecular Vibrational Mode Couplings in Aqueous Solutions2009

    • Author(s)
      J. Ono, Y. Tanimura, S. Saito
    • Organizer
      14th International Conference on Time-Resolved Vibrational Spectroscopy
    • Place of Presentation
      Meredith, NH, USA
    • Year and Date
      20090509-20090514
  • [Presentation] Intermolecular Dynamics of Liquid Water2009

    • Author(s)
      S. Saito
    • Organizer
      Discussion Meeting on Dynamics in Liquid and Constrained Systems
    • Place of Presentation
      Bangalore, India
    • Year and Date
      2009-11-04
  • [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] アンサンブル(水の分子間運動の2次元赤外分光に関する理論計算, 40)2007

    • Author(s)
      矢ヶ崎琢磨、斉藤真司
    • Total Pages
      65-68
  • [Remarks]

    • URL

      http://dyna.ims.ac.jp/shinji/

URL: 

Published: 2011-06-18   Modified: 2016-04-21  

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