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Elucidation of Atmospheric Chemical Reaction Processes on the Surface of Aqueous Aerosols

Research Project

Project/Area Number 22750003
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionTohoku University

Principal Investigator

ISHIYAMA Tatsuya  東北大学, 大学院・理学研究科, 助教 (10421364)

Project Period (FY) 2010 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2011: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2010: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords表面 / 界面 / 気液界面 / 不均質大気化学 / 分子動力学シミュレーション / 和周波発生スペクトル
Research Abstract

Surface (hydrogen bonding) structures of water at water/vapor interface pertinent to atmospheric chemical reaction at aqueous aerosols are elucidated based on the theoretical calculations of sum frequency generation spectrum. Experiments have reported the spectrum suggesting the strong hydrogen bonding network characteristic to the water surface. However, the generation mechanism had been little understood for a long time. This study discussed origin of this spectrum by examining the perturbation mechanism of the spectrum at isotope diluted surface. It was found that the characteristic spectrum occurs in spate of the isotope dilution, and the spectrum originates from a strong hydrogen bonding network tangential to the surface.

Report

(4 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • Research Products

    (43 results)

All 2013 2012 2011 2010 Other

All Journal Article (20 results) (of which Peer Reviewed: 20 results) Presentation (20 results) (of which Invited: 1 results) Remarks (3 results)

  • [Journal Article] Development of a Methodology to Compute Solvation Free Energies on the Basis of the Theory of Energy Representation for Solutions Represented with a Polarizable Force Field2012

    • Author(s)
      Daiki Suzuoka, Hideaki Takahashi, Tatsuya Ishiyama, Akihiro Morita
    • Journal Title

      The Journal of Chemical Physics

      Volume: Vol.137

    • URL

      http://dx.doi.org/10.1063/1.4769075

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Origin of Vibrational Spectroscopic Response at Ice Surface2012

    • Author(s)
      T. Ishiyama, H. Takahashi, A. Morita
    • Journal Title

      J. Phys. Chem. Lett

      Volume: 3 Issue: 20 Pages: 3001-3006

    • DOI

      10.1021/jz3012723

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Interfacial Structures and Vibrational Spectra at Liquid/Liquid Boundaries : Molecular Dynamics Study of Water/Carbon Tetrachloride and Water/1,2-Dichloroethane Interfaces2012

    • Author(s)
      T. Ishiyama, Y. Sato, A. Morita
    • Journal Title

      J. Phys. Chem. C

      Volume: 116 Issue: 40 Pages: 21439-21446

    • DOI

      10.1021/jp3073365

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulations of Surface-Specific Bonding of the Hydrogen Network of Water : A Solution to the Low Sum-Frequency Spectra2012

    • Author(s)
      T. Ishiyama, H. Takahashi, A. Morita
    • Journal Title

      Phys. Rev. B

      Volume: 86 Issue: 3

    • DOI

      10.1103/physrevb.86.035408

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Mechanisms of Sum Frequency Generation from Liquid Benzene : Symmetry Breaking at Interface and Bulk Contribution2012

    • Author(s)
      T. Kawaguchi, K. Shiratori, Y. Henmi, T. Ishiyama, A. Morita
    • Journal Title

      J. Phys. Chem. C

      Volume: 116 Issue: 24 Pages: 13169-13182

    • DOI

      10.1021/jp302684q

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Surface Structures of NaF and Na_2SO_4 Aqueous Solutions : Specific Effects of Hard Ions on Surface Vibrational Spectra2012

    • Author(s)
      T. Imamura, Y. Mizukoshi, T. Ishiyama, A. Morita
    • Journal Title

      J. Phys. Chem. C

      Volume: 116 Issue: 20 Pages: 11082-11090

    • DOI

      10.1021/jp3019777

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Study of Phase Transfer Catalyst for Ion Transfer throughWater-Chloroform Interface2012

    • Author(s)
      Nobuaki Kikkawa, Tatsuya Ishiyama, Akihiro Morita
    • Journal Title

      Chemical Physics Letters

      Volume: Vol.534 Pages: 19-22

    • URL

      http://dx.doi.org/10.1016/j.cplett.2012.03.027

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Vibrational Spectrum at Water Surface: A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach2012

    • Author(s)
      Tatsuya Ishiyama, Hideaki Takahashi, Akihiro Morita
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: Vol.24

    • URL

      http://iopscience.iop.org/0953-8984/24/12/124107

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Development of a Methodology to Compute Solvation Free Energies on the Basis of the Theory of Energy Representation for Solutions Represented with a Polarizable Force Field2012

    • Author(s)
      Daiki Suzuoka, Hideaki Takahashi, Tatsuya Ishiyama, and Akihiro Morita
    • Journal Title

      J. Chem. Phys.

      Volume: 137 Issue: 21 Pages: 214503-214503

    • DOI

      10.1063/1.4769075

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibrational Spectrum at Water Surface : A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach2012

    • Author(s)
      T.Ishiyama, H.Takahashi, A.Morita
    • Journal Title

      The Journal of Physics : Condensed Matter

      Volume: 24

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Study of Phase Transfer Catalyst for Ion Transfer through Water-Chloroform Interface2012

    • Author(s)
      N.Kikkawa, T.Ishiyama, A.Morita
    • Journal Title

      Chemical Physics Letters

      Volume: 534 Pages: 19-22

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nonlinear Vibrational Spectroscopic Studies on Water/Ionic Liquid([Cnmim]TFSA : n=4,8) Interfaces2011

    • Author(s)
      T.Iwahashi
    • Journal Title

      Faraday Discussions

      Volume: 154 Pages: 289-301

    • DOI

      10.1039/c1fd00061f

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Surface Structure of Sulfuric Acid Solution Relevant to Sulfate Aerosol: Molecular Dynamics Simulation Combined with Sum Frequency Generation Measurement2011

    • Author(s)
      Tatsuya Ishiyama, Akihiro Morita, Takayuki Miyamae
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: Vol.13 Pages: 20965-20973

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Unified Molecular View of Air/Water Interface Based on Experimental and Theoretical χ^(2) Spectra of Isotopically Diluted, Water Surface2011

    • Author(s)
      Satoshi NIHONYANAGI, Tatsuya ISHIYAMA, Touk-Kwan LEE, Shoichi YAMAGUCHI, Mischa BONN, Akihiro MORITA, Tahei TAHARA
    • Journal Title

      J.Am.Chem.Soc.

      Volume: 133 Issue: 42 Pages: 16875-16880

    • DOI

      10.1021/ja2053754

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Sum Frequency Generation Spectra of Aqueous Sulfuric Acid Solution2011

    • Author(s)
      T. Ishiyama, A. Morita
    • Journal Title

      J. Phys. Chem. C

      Volume: 115 Issue: 28 Pages: 13704-13716

    • DOI

      10.1021/jp200269k

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulation of liquid methanol. II. Unified assignment of infrared, raman, and sum frequency generation vibrational spectra in methyl C-H stretching region2011

    • Author(s)
      Tatsuya Ishiyama, Vladimir V.Sokolov, Akihiro Morita
    • Journal Title

      The Journal of Chemical Physics

      Volume: Vol.134

    • URL

      http://dx.doi.org/10.1063/1.3514146

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulation of liquid methanol. I. Molecular modeling including C-H vibration and fermi resonance2011

    • Author(s)
      Tatsuya Ishiyama, Vladimir V.Sokolov, Akihiro Morita
    • Journal Title

      The Journal of Chemical Physics

      Volume: Vol.134

    • URL

      http://dx.doi.org/10.1063/1.3514139

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Surface Structure of Sulfuric Acid Solution Relevant to Sulfate Aerosol : Molecular Dynamics Simulation Combined with Sum Frequency Generation Measurement2011

    • Author(s)
      T. Ishiyama, A. Morita, T. Miyamae
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume: 13 Issue: 47 Pages: 20965-20973

    • DOI

      10.1039/c1cp21920k

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Liquid Methanol. I. Molecular Modeling including C-H Vibration and Fermi Resonance2011

    • Author(s)
      T.Ishiyama, VV.Sokolov, A.Morita
    • Journal Title

      J.Chem.Phys

      Volume: 134

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Liquid Methanol. II. Unified Assignment of Infrared, Raman, and Sum Frequency Generation Vibrational Spectra in Methyl C-H Stretching Region2011

    • Author(s)
      T.Ishiyama, VV.Sokolov, A.Morita
    • Journal Title

      J.Chem.Phys

      Volume: 134

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Presentation] TBA2013

    • Author(s)
      T. Ishiyama
    • Organizer
      7th International Conference on Advanced Vibrational Spectroscopy
    • Place of Presentation
      神戸
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] tt振動スペクトルからみえる水/疎水性液体界面の構造2012

    • Author(s)
      石山達也,佐藤祐史,森田明弘
    • Organizer
      第26回分子シミュレーション討論会
    • Year and Date
      2012-11-26
    • Related Report
      2012 Final Research Report
  • [Presentation] 水/疎水性液体界面の構造と振動スペクトルの多様性:分子動力学計算から得られる知見2012

    • Author(s)
      石山達也,佐藤祐史,森田明弘
    • Organizer
      分子科学討論会
    • Place of Presentation
      東京
    • Year and Date
      2012-09-18
    • Related Report
      2012 Final Research Report
  • [Presentation] 水表面の振動和周波スペクトル:分子動力学計算から得られる知見2012

    • Author(s)
      石山達也
    • Organizer
      第5回SFG研究会
    • Place of Presentation
      仙台
    • Year and Date
      2012-03-10
    • Related Report
      2012 Final Research Report
  • [Presentation] 振動和周波スペクトルからみえる水表面の水素結合構造次世代ナノ統合シミュレーションソフトウェアの研究開発2012

    • Author(s)
      石山達也李徳冠,二本柳聡史,山口祥一,田原太平,森田明弘
    • Organizer
      第6回公開シンポジウム
    • Place of Presentation
      岡崎
    • Year and Date
      2012-03-05
    • Related Report
      2012 Final Research Report
  • [Presentation] 水/疎水性液体界面の構造と振動スペクトルの多様性:分子動力学計算から得られる知見2012

    • Author(s)
      石山 達也,佐藤 祐史,森田 明弘
    • Organizer
      第6回分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2012 Annual Research Report
  • [Presentation] 振動スペクトルからみえる水/疎水性液体界面の構造2012

    • Author(s)
      石山 達也,佐藤 祐史,森田 明弘
    • Organizer
      第26回 分子シミュレーション討論会 2012 九州
    • Place of Presentation
      福岡
    • Related Report
      2012 Annual Research Report
  • [Presentation] 水表面の振動スペクトルの分子動力学計算2012

    • Author(s)
      石山達也, 李徳冠, 二本柳聡史, 山口祥一, 田原太平, 森田明弘
    • Organizer
      次世代スーパーコンピュータプロジェクトナノ統合拠点、公開シンポジウム
    • Place of Presentation
      神戸(poster)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 水表面の振動和周波スペクトル:分子動力学計算から得られる知見2012

    • Author(s)
      石山達也、森田明弘
    • Organizer
      第5回SFG研究会
    • Place of Presentation
      仙台(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 振動和周波スペクトルからみえる水表面の水素結合構造2011

    • Author(s)
      石山達也,李徳冠,二本柳聡史,山口祥一,田原太平,森田明弘
    • Organizer
      第25回分子シミュレーション討論会
    • Place of Presentation
      東京
    • Year and Date
      2011-12-05
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] 液体メタノールのC-H伸縮振動領域に対する赤外吸収,ラマン,和周波スペクトルの統一的理解2011

    • Author(s)
      石山達也, Vladimir V. Sokolov, 森田明弘
    • Organizer
      分子科学討論会
    • Place of Presentation
      札幌
    • Year and Date
      2011-09-20
    • Related Report
      2012 Final Research Report
  • [Presentation] Understanding of Interfacial Structure and Vibrational Spectra at the Vapor/Water and Vapor/Methanol Interfaces : A Molecular Dynamics Simulation Study2011

    • Author(s)
      Tatsuya Ishiyama
    • Organizer
      CECAM 2011
    • Place of Presentation
      Lausanne Switzerland
    • Year and Date
      2011-06-27
    • Related Report
      2012 Final Research Report
  • [Presentation] 空気/水界面での水分子の構造と振動分光の分子動力学計算2011

    • Author(s)
      石山達也、森田明弘
    • Organizer
      文部科学省「最先端・高性能汎用スーパーコンピュータの開発利用」プロジェクト 次世代ナノ統合シミュレーションソフトウェアの研究開発 第5回 公開シンポジウム
    • Place of Presentation
      神戸
    • Year and Date
      2011-02-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] 空気/水界面での水分子の構造と振動分光の分子動力学計算2011

    • Author(s)
      石山達也,森田明弘
    • Organizer
      次世代ナノ統合シミュレーションソフトウェアの研究開発,第5回公開シンポジウム
    • Place of Presentation
      神戸
    • Year and Date
      2011-02-22
    • Related Report
      2012 Final Research Report
  • [Presentation] Understanding of Interfacial Water Structure from Molecular Dynamics Simulation and Vibrational Sum Frequency Generation Spectroscopy2011

    • Author(s)
      T.Ishiyama
    • Organizer
      CECAM Workshop on "Liquid/Solid interfaces : Structure and dynamics from spectroscopy and simulations
    • Place of Presentation
      Lausanne, Switzerland(Invited)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 液体メタノールのC-H伸縮振動領域に対する赤外吸収,ラマン,和周波発生スペクトルの統一的理解2011

    • Author(s)
      石山達也、Sokolov Vladimir、森田明弘
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌
    • Related Report
      2011 Annual Research Report
  • [Presentation] Surface structure and vibrational spectrum at water surface : A molecular dynamics study2010

    • Author(s)
      Tatsuya Ishiyama
    • Organizer
      Pacifichem2010
    • Place of Presentation
      Honolulu, USA
    • Year and Date
      2010-12-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] Surface structure and vibrational spectrum at water surface:A molecular dynamics study2010

    • Author(s)
      Tatsuya Ishiyama
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu,USA
    • Year and Date
      2010-12-15
    • Related Report
      2012 Final Research Report
  • [Presentation] メチル基の分子モデリングの開発と振動分光のMDシミュレーション2010

    • Author(s)
      石山達也
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] メチル基の分子モデリングの開発と振動分光のMDシミュレーション2010

    • Author(s)
      石山達也, Vladimir V. Sokolov, 森田 明弘
    • Organizer
      分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-14
    • Related Report
      2012 Final Research Report
  • [Remarks]

    • URL

      http://comp.chem.tohoku.ac.jp/

    • Related Report
      2012 Final Research Report
  • [Remarks]

    • URL

      http://comp.chem.tohoku.ac.jp/

    • Related Report
      2011 Annual Research Report
  • [Remarks]

    • URL

      http://comp.chem.tohoku.ac.jp/

    • Related Report
      2010 Annual Research Report

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Published: 2010-08-23   Modified: 2019-07-29  

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