• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to project page

2013 Fiscal Year Final Research Report

Theory and computational method of interfacial sum frequency generation spectrosocpy

Research Project

  • PDF
Project/Area Number 21245002
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionTohoku University

Principal Investigator

MORITA Akihiro  東北大学, 理学(系)研究科(研究院), 教授 (70252418)

Co-Investigator(Renkei-kenkyūsha) ISHIYAMA Tatsuya  東北大学, 大学院・理学研究科, 助教 (10421364)
SHIRATORI Kazuya  東北大学, 大学院・理学研究科, COE フェロー (10507908)
Project Period (FY) 2009-05-11 – 2014-03-31
Keywords和周波発生分光 / 分子動力学シミュレーション / 分子モデリング / 電解質水溶液 / 界面
Research Abstract

We have proposed the theory and computational methods of vibrational sum frequency generation spectroscopy. We further advanced the theory including quadrupole and local field effects, and applied the sophisticated theory and computation to various liquid interfaces, such as water, electrolyte aqueous solutions, and organic liquid surfaces. The detailed structure of interfaces have been revealed with the help of SFG theory and molecular dynamics simulation.

  • Research Products

    (57 results)

All 2014 2013 2012 2011 2010 2009 Other

All Journal Article (23 results) (of which Peer Reviewed: 22 results) Presentation (31 results) Book (2 results) Remarks (1 results)

  • [Journal Article] Theory and Efficient Computation of Differential Vibrational Spectra2014

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

      J. Chem. Phys

      Volume: 140 Pages: 144109(13)

    • DOI

      10.1021/cr4004133

    • Peer Reviewed
  • [Journal Article] Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces2014

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

      Chem. Rev

      Volume: (in press)

    • DOI

      10.1063/1.4870523

    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Study of Water Transfer at Supercooled Sulfuric Acid Solution Surface Covered with Butanol2013

    • Author(s)
      S. Sakaguchi, A. Morita
    • Journal Title

      J. Phys. Chem. A

      Volume: 117 Pages: 4602-4610

    • DOI

      10.1021/jp310305a

    • Peer Reviewed
  • [Journal Article] Computational Analysis of the Quadrupole Contribution in the Second-Harmonic Generation Spectroscopy for the Water/Vapor Interface2013

    • Author(s)
      K. Shiratori, S. Yamaguchi, T. Tahara, A. Morita
    • Journal Title

      J. Chem. Phys

      Volume: 138 Pages: 064704(8)

    • DOI

      10.1063/1.4802916

    • 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 Pages: 3001-3006

    • DOI

      10.1021/jz3012723

    • Peer Reviewed
  • [Journal Article] Theory of Quadrupole Contributions from Interface and Bulk in Second-Order Optical Processes2012

    • Author(s)
      K. Shiratori, A. Morita
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: 85 Pages: 1061-1076

    • DOI

      10.1246/bcsj.20120167

    • 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 Pages: 21439-21446

    • DOI

      10.1021/jp3073365

    • 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 Pages: 035408(10)

    • DOI

      10.1103/PhysRevB.86.035408

    • 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 Pages: 13169-13182

    • DOI

      10.1021/jp302684q

    • 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 Pages: 11082-11090

    • DOI

      10.1021/jp3019777

    • 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

      J. Phys. : Condens. Matter

      Volume: 24 Pages: 124107(7)

    • DOI

      10.1088/0953-8984/24/12/124107

    • Peer Reviewed
  • [Journal Article] Nonlinear Vibrational Spectroscopic Studies on the Ionic Liquid([C_nmim]TFSA (n=4,8))/Water Interfaces2012

    • Author(s)
      T. Iwahashi, Y. Sakai, D. Kim, T. Ishiyama, A. Morita, Y. Ouchi
    • Journal Title

      Faraday Discuss

      Volume: 154 Pages: 289-301

    • DOI

      10.1039/c1fd00061f

    • 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 Pages: 20965-20973

    • DOI

      10.1039/c1cp21920k

    • 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)
      S. Nihonyanagi, T. Ishiyama, T. Lee, S. Yamaguchi, M. Bonn, A. Morita, T. Tahara
    • Journal Title

      J. Am. Chem. Soc

      Volume: 133 Pages: 16875-16880

    • DOI

      10.1021/ja2053754

    • 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 Pages: 13704-13716

    • DOI

      10.1021/jp200269k

    • Peer Reviewed
  • [Journal Article] Molecular Theory on Dielectric Constant at Interfaces : A Molecular Dynamics Study of the Water/Vapor Interface2011

    • Author(s)
      K. Shiratori, A. Morita
    • Journal Title

      J. Chem. Phys

      Volume: 134 Pages: 234705(10)

    • DOI

      10.1063/1.3598484

    • Peer Reviewed
  • [Journal Article] Electric Quadrupole Contribution to the Nonresonant Background of Sum Frequency Generation at Air/Liquid Interfaces2011

    • Author(s)
      S. Yamaguchi, K. Shiratori, A. Morita, T. Tahara
    • Journal Title

      J. Chem. Phys

      Volume: 134 Pages: 184705(7)

    • DOI

      10.1063/1.3586811

    • 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, V. V. Sokolov, A. Morita
    • Journal Title

      J. Chem. Phys

      Volume: 134 Pages: 024510(11)

    • DOI

      10.1063/1.3514146

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

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

      J. Chem. Phys

      Volume: 134 Pages: 024509(18)

    • DOI

      10.1063/1.3514139

    • Peer Reviewed
  • [Journal Article] 'Half Hydration' at the Air/Water Interface Revealed by HD-ESFG Spectroscopy, Polarization SHG, and MD Simulation2010

    • Author(s)
      H. Watanabe, S. Yamaguchi, S. Sen, A. Morita, T. Tahara
    • Journal Title

      J. Chem. Phys

      Volume: 132 Pages: 144701(9)

    • DOI

      10.1063/1.3372620

    • Peer Reviewed
  • [Journal Article] Analysis of Anisotropic Local Field in Sum Frequency Generation Spectroscopy with the Charge Response Kernel Water Model2009

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

      J. Chem. Phys

      Volume: 131 Pages: 244714(17)

    • DOI

      10.1063/1.3279126

    • Peer Reviewed
  • [Journal Article] Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at the Water Surface2009

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

      J. Phys. Chem. C

      Volume: 113 Pages: 16299-16302

    • DOI

      10.1021/jp9060957

    • Peer Reviewed
  • [Journal Article] 水の界面でイオンの織りなす構造 --- 大気化学からホフマイスター系列まで2009

    • Author(s)
      森田 明弘
    • Journal Title

      化学

      Volume: 64(12月号) Pages: 68-69

  • [Presentation] 溶液界面の計算分子科学と分光学2014

    • Author(s)
      森田 明弘
    • Organizer
      CMSI/TCCI 研究会「分子集合系における先端分析と大規模計算~高度水利用に資するスマート分離技術の基盤構築を目指して~」
    • Place of Presentation
      ウィズビジネ スセンター, 東京
    • Year and Date
      2014-03-20
  • [Presentation] Molecular Science for Liquid Interfaces2013

    • Author(s)
      A. Morita
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry, Todai-ji Temple Comprehensive Cultural Center
    • Place of Presentation
      Nara, Japan
    • Year and Date
      2013-12-03
  • [Presentation] Molecular Simulation for Liquid Interfaces2013

    • Author(s)
      A. Morita
    • Organizer
      3rd International Conference on Molecular Simulation, Kobe International Conference Center
    • Place of Presentation
      Kobe, Japan
    • Year and Date
      2013-11-18
  • [Presentation] Theory and Simulation of Aqueous Interfaces and their Spectroscopy2013

    • Author(s)
      A. Morita
    • Organizer
      246th ACS National Meeting, Symposium on "Theory and Experiment on Water and Hydration," Indianapolis
    • Place of Presentation
      Indiana Convention, Center, Indianapolis
    • Year and Date
      2013-09-09
  • [Presentation] Theory and Computational Analysis of Sum Frequency Generation Spectroscopy of Liquid Interfaces2013

    • Author(s)
      A. Morita
    • Organizer
      CECAM Workshop "Liquid/Solid Interfaces : Structure and Dynamics from Spectroscopy and Simulations," CECAM-HQ-EPFL
    • Place of Presentation
      Lausanne, Switzerland
    • Year and Date
      2013-06-24
  • [Presentation] 分子シミュレーションによる溶液界面化学の新展開2013

    • Author(s)
      森田 明弘
    • Organizer
      分子研シンポジウム2013
    • Place of Presentation
      分子科学研究所, 岡崎
    • Year and Date
      2013-05-31
  • [Presentation] 柔らかな界面の構造と機能の理論解析、 シンポジウム「複雑系のための分子科学‐複雑さと柔らかさ」2013

    • Author(s)
      森田 明弘
    • Organizer
      日本化学会第93春季年会
    • Place of Presentation
      フォレストハウス, 草津
    • Year and Date
      2013-03-22
  • [Presentation] 界面和周波分光の理論と解 析手法の新展開2012

    • Author(s)
      森田 明弘
    • Organizer
      日本表面科学会学術講演会「電極表面科学の深化と進化を目指す計測と理論の新展開」
    • Place of Presentation
      東北大学片平キャンパスさくらホール, 仙台
    • Year and Date
      2012-11-22
  • [Presentation] 界面和周波発生分光の理論の開発と液体界面への応用2012

    • Author(s)
      森田 明弘
    • Organizer
      平成24年度化学系学協会東北大会
    • Place of Presentation
      秋田大学手形キャンパス
    • Year and Date
      2012-09-15
  • [Presentation] Computational analysis of sum frequency generation spectroscopy2012

    • Author(s)
      A. Morita
    • Organizer
      University of Akron, Akron
    • Place of Presentation
      OH, USA
    • Year and Date
      2012-08-24
  • [Presentation] Mechanisms of Sum Frequency Generation from Liquid Benzene : Symmetry Breaking at Interface and Bulk Contribution2012

    • Author(s)
      A. Morita
    • Organizer
      ACS National Meeting, Symposium on "Recent Advances in Studies of Molecular Processes at Liquid Interfaces", Phidaldephia Conbention Center, Phidaldephia
    • Place of Presentation
      PA, USA
    • Year and Date
      2012-08-20
  • [Presentation] Computational analysis of SFG spectroscopy and application to liquid interfaces2012

    • Author(s)
      A. Morita
    • Organizer
      Pacific Northwest National Laboratory
    • Place of Presentation
      Richland, WA, USA
    • Year and Date
      2012-06-22
  • [Presentation] Analysis of SFG Spectra of Organic Liquid Surfaces2012

    • Author(s)
      A. Morita
    • Organizer
      Telluride Science Research Conference on Nonlinear Optics at Interfaces
    • Place of Presentation
      Telluride Intermediate School, Telluride, CO, USA
    • Year and Date
      2012-06-20
  • [Presentation] Unified view of χ^(2) of liquid water studied by MD and SFG spectroscopy2012

    • Author(s)
      A. Morita
    • Organizer
      ACS National Meeting, Symposium on "Atmospheric and Geochemical Interfaces"
    • Place of Presentation
      San Diego, Convention Center, San Diego, CA, USA
    • Year and Date
      2012-03-25
  • [Presentation] 界面非線形分光の実験と計算化学による溶液界面研究の進展2012

    • Author(s)
      森田 明弘
    • Organizer
      第25期CAMMフォーラム本例会
    • Place of Presentation
      参道「アイビーホール」, 東京
    • Year and Date
      2012-02-03
  • [Presentation] 界面分光の理論と実験-協力体制が拓く界面化学2011

    • Author(s)
      森田 明弘
    • Organizer
      分子研研究会「実験と理論による高次分子システムの機能発現の分子論的理解」
    • Place of Presentation
      分子科学研究所, 岡崎
    • Year and Date
      2011-11-01
  • [Presentation] 液体界面での計算分子科学の新展開2011

    • Author(s)
      森田 明弘
    • Organizer
      多元研ミニシンポジウム「第一原理計算化学の最前線」
    • Place of Presentation
      東北大学片平キャンパス, 仙台
    • Year and Date
      2011-09-30
  • [Presentation] Theory and Computation of Surface Nonlinear Spectroscopy and Structure of Water Surface2011

    • Author(s)
      A. Morita
    • Organizer
      14th Korea-Japan Joint Symposium on Frontiers of Molecular Science "New Visions for Spectroscopy and Computation : Temporal and Spatial Adventures of Molecular Sciences"
    • Place of Presentation
      Haeundae Grand_HotelBusan, Korea
    • Year and Date
      2011-07-06
  • [Presentation] Theory and Computation of Sum Frequency Generation Spectroscopy2011

    • Author(s)
      A. Morita
    • Organizer
      Telluride Science Research Conference on Chemistry and Dynamics in Complex Environments
    • Place of Presentation
      Telluride Intermadiate School, Telluride, CO, USA
    • Year and Date
      2011-06-30
  • [Presentation] Computer Simulation of Surface Nonlinear Spectroscopy2011

    • Author(s)
      A. Morita, T. Ishiyama and K. Shiratori
    • Organizer
      International Conference on Computational Science 2011, "Large Scale Computational Molecular Science"
    • Place of Presentation
      Nanyang Executive Centre, Singapore
    • Year and Date
      2011-06-02
  • [Presentation] Theory of sum frequency generation spectroscopy and application to liquid surfaces2011

    • Author(s)
      A. Morita
    • Organizer
      CECAM Workshop on Vibrational Spectroscopy of Complex Systems, Ecole Normale Suprieure - Chemistry Department
    • Place of Presentation
      Paris, France
    • Year and Date
      2011-05-25
  • [Presentation] 界面分光の理論と実験-協力体制が拓く界面化学2011

    • Author(s)
      森田 明弘
    • Organizer
      第91回日本化学会春季年会「先端ウオッチング : 高次実在分子システムのための分子科学:実験と理論による機能発現の分子論的理解」
    • Place of Presentation
      神奈川大学横浜キャンパス, 横浜
    • Year and Date
      2011-03-27
  • [Presentation] 界面非線形分光の分子シミュレーション計算手法の開発2010

    • Author(s)
      森田 明弘
    • Organizer
      スーパーコンピューターワークショップ2010
    • Place of Presentation
      岡崎
    • Year and Date
      20100113-14
  • [Presentation] Computational analysis of nonlinear spectroscopy at water surface2010

    • Author(s)
      A. Morita and T. Ishiyama
    • Organizer
      Pacifichem 2010, Symposium "Molecular Dynamics in Complex Environments : Theory and Experiments"
    • Place of Presentation
      Sheraton Waikiki, Honolulu, Hawaii, USA
    • Year and Date
      2010-12-18
  • [Presentation] Theoretical Analysis on the Phase of Nonlinear Susceptibility at Water Surface2010

    • Author(s)
      A. Morita
    • Organizer
      Telluride Science Research Conference on Nonlinear Optics at Interfaces
    • Place of Presentation
      Telluride Science Research Center, Telluride, CO, USA
    • Year and Date
      2010-06-21
  • [Presentation] Development of Theory on Surface Nonlinear Spectroscopy and Application to Liquid Interfaces2010

    • Author(s)
      A. Morita
    • Organizer
      International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      京都大学福井謙一記念研究センター Kyoto, Japan
    • Year and Date
      2010-01-07
  • [Presentation] Theoretical Phase Analysis of Nonlinear Susceptibility for Water Surface2009

    • Author(s)
      A. Morita
    • Organizer
      Mini-Workshop on Liquid Surfaces
    • Place of Presentation
      Korea Sogang University, Seoul, Korea
    • Year and Date
      2009-12-03
  • [Presentation] 実験と理論の連携による溶液界面の分子科学2009

    • Author(s)
      森田 明弘
    • Organizer
      第32回溶液化学シンポジウム
    • Place of Presentation
      朱鷺メッセ, 新潟
    • Year and Date
      2009-11-18
  • [Presentation] 分子シミュレーションで解明する液体界面と非線形分光2009

    • Author(s)
      森田 明弘
    • Organizer
      日本コンピュータ化学会2009秋季大会
    • Place of Presentation
      東北大学青葉山キャンパス 青葉記念会館, 仙台
    • Year and Date
      2009-11-13
  • [Presentation] Structure of aqueous interfaces studied by MD analysis of SFG spectroscopy2009

    • Author(s)
      A. Morita
    • Organizer
      Telluride Science Research Conference on Chemistry and Dynamics in Complex Environments
    • Place of Presentation
      Telluride Science Research Center, Telluride, CO, USA
    • Year and Date
      2009-06-23
  • [Presentation] Computational Analysis of Sum Frequency Generation Spectroscopy and Aqueous Surfaces2009

    • Author(s)
      A. Morita
    • Organizer
      13th International Conference on Surface and Colloid Science
    • Place of Presentation
      Columbia University, New York, NY, USA
    • Year and Date
      2009-06-16
  • [Book] 「巨大分子系の計算化学」CSJ カレントレビュー・シリーズ第8巻第14章, "液体界面の分子の状態"2012

    • Author(s)
      森田 明弘, 他
    • Total Pages
      140-146
    • Publisher
      化学同人
  • [Book] 大学院講義物理化学(第2版)第II巻第6章,"溶液反応の速度論"2011

    • Author(s)
      森田 明弘, 他
    • Total Pages
      146-177
    • Publisher
      東京化学同人
  • [Remarks] ホームページ

    • URL

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

URL: 

Published: 2015-06-25  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi