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Theory and simulation for novel functions of next generation conjugated polymers

Research Project

Project/Area Number 17067018
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

ABE Shuji  National Institute of Advanced Industrial Science and Technology, ナノテクノロジー研究部門, 副研究部門長 (30356373)

Co-Investigator(Kenkyū-buntansha) SHIMOI Yukihiro  独立行政法人産業技術総合研究所, ナノテクノロジー研究部門, 主任研究員 (70357226)
KATAGIRI Hideki  独立行政法人産業技術総合研究所, 計算科学研究部門, 主任研究員 (60344206)
SEKI Kazuhiko  独立行政法人産業技術総合研究所, ナノテクノロジー研究部門, 主任研究員 (60344115)
Project Period (FY) 2005 – 2008
Project Status Completed (Fiscal Year 2008)
Budget Amount *help
¥27,600,000 (Direct Cost: ¥27,600,000)
Fiscal Year 2008: ¥6,900,000 (Direct Cost: ¥6,900,000)
Fiscal Year 2007: ¥6,900,000 (Direct Cost: ¥6,900,000)
Fiscal Year 2006: ¥6,900,000 (Direct Cost: ¥6,900,000)
Fiscal Year 2005: ¥6,900,000 (Direct Cost: ¥6,900,000)
Keywords機能性高分子材料 / 光物性 / 物性理論 / 計算科学 / 共役分子 / 有機結晶 / 励起状態 / 構造緩和 / 単一光子 / 密度汎関数法 / 理論 / 共役高分子 / オリゴマー / 光励起状態 / 励起子 / 発光 / 量子化学計算 / ポーラロン / 励起エネルギー / 結合クラスター法 / 分子ワイヤー / 光異性化 / 電子スピン密度 / ポリチオフェン / ポリジアセチレン
Research Abstract

特定領域「次世代共役ポリマーの超階層制御と革新機能」の一課題として、共役系分子及びその集合体の構造と機能の相関関係について量子化学計算、第一原理シミュレーション、速度論的方程式などの計算手法を用いて理論的に研究し、特に分子内および分子間の相互作用が発光や電気伝導などの特性に与える影響を評価し、高分子中のポーラロン形成、励起子の発光、光異性化反応、単一光子発生などの現象における特異な性質を解釈し、機能を予測するための理論的基盤を構築した。

Report

(5 results)
  • 2008 Annual Research Report   Final Research Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • Research Products

    (35 results)

All 2009 2008 2007 2006 2005

All Journal Article (13 results) (of which Peer Reviewed: 8 results) Presentation (18 results) Book (4 results)

  • [Journal Article] Theoretical study on photon emission statistics from single conjugated polymer molecules excited by laser pulse2009

    • Author(s)
      Kazuhiko Seki, S. Masuo, Shuji Abe, M. Tachiya
    • Journal Title

      Synthetic Metals 159

      Pages: 769-772

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theory of antibunching of photon emission I2009

    • Author(s)
      Kazuhiko Seki, M. Tachiya
    • Journal Title

      Journal of Chemical Physics 130

    • Related Report
      2008 Annual Research Report 2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Photophysical Properties of Oligophenylene Ethynylenes Modified by Donor and/or Acceptor Groups2008

    • Author(s)
      Y. Yamaguchi, Yukihiro Shimoi, 他
    • Journal Title

      Journal of Physical Chemistry A 112

      Pages: 5074-5084

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamics of Barrierless and Activated Chemical Reactions in a Dispersive Medium within the Fractional Diffusion Equation Approach2008

    • Author(s)
      Kazuhiko Seki, B. Bagchi, M. Tachiya
    • Journal Title

      Journal of Physical Chemistry B 112

      Pages: 6107-6113

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Optical selection rule for the lower Davydov excitons in co-oligomer single crystals2008

    • Author(s)
      K.Bando, T.Nakamura, S.Fujiwara, Y.Masumoto, F.Sasah, S.Kobayashi, 下位幸弘, andS.Hotta
    • Journal Title

      Physical Review B 77

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] スーパーコンピュータSR11000でのプログラム開発事例:カップルドクラスター法による高分子の電子状態計算2008

    • Author(s)
      片桐 秀樹
    • Journal Title

      スーパーコンピューティングニュース(東京大学) 9

      Pages: 71-91

    • Related Report
      2007 Annual Research Report
  • [Journal Article] Electron-nuclear double resonance observation of spatial extent of polarons in polythiophene and poly(3-alkylthiophene)2007

    • Author(s)
      S. Kuroda, K. Marumoto, T. Sakanaka, N. Takeuchi, Yukihiro Shimoi, Shuji Abe, H. Kokubo, T. Yamamoto
    • Journal Title

      Chemical Physics Letters 435

      Pages: 273-277

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] 有機分子材料の電子状態I2007

    • Author(s)
      下位 幸弘, 阿部 修治
    • Journal Title

      応用物理 76

      Pages: 1050-1054

    • NAID

      10019855467

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 有機分子材料の電子状態II2007

    • Author(s)
      阿部 修治, 下位 幸弘
    • Journal Title

      応用物理 76

      Pages: 1174-1177

    • NAID

      10019956916

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron-nuclear double resonance observation of spatial extent of polarons in polythiophene and poly(3-alkylthiophene)2007

    • Author(s)
      S.Kuroda, K.Marumoto, T.Sakanaka, N.Takeuchi, Y.Shimoi, S.Abe, H.Kokubo, T.Yamamoto
    • Journal Title

      Chemical Physics Letters 435・4-6

      Pages: 273-277

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical model based on the memory effect for the strange photoisomerization kinetics of diarylethene derivatives disoersed on polymer films2007

    • Author(s)
      Kazuhiko Seki, M. Tachiya
    • Journal Title

      Journal of Chemical Physics 126・4

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Designing Cyclophane-Based Molecular Wire Sensors2006

    • Author(s)
      Bidisa Das, Shuji Abe
    • Journal Title

      Journal of Physical Chemistry B110・47

      Pages: 23806-23811

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Electron Sping Resonance of Field-Induced Polarons in Regioregular Poly(3-alkylthiophene) Using Metal-Insulator-Semiconductor Diode Structures2005

    • Author(s)
      K.Marumoto, Y.Muramatsu, Y.Nagano, T.Iwata, S.Ukai, H.Ito, S.Kuroda, Y.Shimoi, S.Abe
    • Journal Title

      Journal of the Physical Society of Japan 74・11

      Pages: 3066-3076

    • Related Report
      2005 Annual Research Report
  • [Presentation] First-principles study on the optical property of anthracene-based organic crystals2008

    • Author(s)
      Hideki Katagiri, Shuji Abe, N. Tohnai
    • Organizer
      18th Iketani Conference
    • Place of Presentation
      Awaji, Japan
    • Year and Date
      2008-10-21
    • Related Report
      2008 Final Research Report
  • [Presentation] Theory of Photon Emission Statistics from Single Conjugated Polymer Molecules Excited by Laser Pulses2008

    • Author(s)
      Kazuhiko Seki, S. Masuo, Shuji Abe, M. Tachiya
    • Organizer
      18th IKETANI CONFERENCE
    • Place of Presentation
      淡路
    • Year and Date
      2008-10-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] First-principles study on the optical property of anthracene-based organic crystals2008

    • Author(s)
      Hideki Katagiri, Shuji Abe, N. Tohnai
    • Organizer
      18th IKETANI CONFERENCE
    • Place of Presentation
      淡路
    • Year and Date
      2008-10-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] Highly Fluorescent Oligophenylene Ethynylenes with Donor and Acceptor Groups : Theoretical calculations and experiments2008

    • Author(s)
      Yukihiro Shimoi, Y. Yamaguchi, Z. Yoshida
    • Organizer
      18th IKETANI CONFERENCE
    • Place of Presentation
      淡路
    • Year and Date
      2008-10-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] Theory and Simulation for Novel Functions of Next Generation Conjugated Polymers2008

    • Author(s)
      Shuji Abe, Yukihiro Shimoi, Hideki Katagiri, Kazuhiko Seki
    • Organizer
      3rd International Workshop on Control of Super-Hierarchical Structures and Innovative Functions of Next-Generation Conjugated Polymers
    • Place of Presentation
      淡路
    • Year and Date
      2008-10-20
    • Related Report
      2008 Annual Research Report
  • [Presentation] 複数の励起子からの対消滅によるアンチバンチングに対する理論2008

    • Author(s)
      関和彦, 立矢正典
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] ドナーおよびアクセプター基で置換されたオリゴフェニレンエチニレンに対するDFT計算2008

    • Author(s)
      下位幸弘, 山口仁宏, 吉田善一
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-26
    • Related Report
      2008 Annual Research Report
  • [Presentation] QM/MM法によるアントラセンジスルホン酸結晶の発光機構に関する研究2008

    • Author(s)
      片桐秀樹
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] Highly Fluorescent Oligomers with Donor and Acceptor Groups : DFT Calculations and Experiments2008

    • Author(s)
      Yukihiro Shimoi, Y. Yamaguchi, Z. Yoshida
    • Organizer
      2008 International Conference on the Science and Technology of Synthetic Metals
    • Place of Presentation
      Porto de Galinhas, Brazil
    • Year and Date
      2008-07-07
    • Related Report
      2008 Annual Research Report
  • [Presentation] アントラセンジスルホン酸結晶におけるエキシマー的発光に関する理論的研究2008

    • Author(s)
      片桐秀樹, 阿部修治
    • Organizer
      第24回化学反応討論会
    • Place of Presentation
      札幌
    • Year and Date
      2008-06-03
    • Related Report
      2008 Annual Research Report
  • [Presentation] 水素終端Si(100)-2×1表面上での磁性分子列の形成:理論ならびに実験2008

    • Author(s)
      下位 幸弘, G.A.DiLabio, S.Dogel, s.Lin, K.U.Ingold
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      東大阪
    • Year and Date
      2008-03-25
    • Related Report
      2007 Annual Research Report
  • [Presentation] Theoretical Modeling of Nanoscale Molecular Functions2007

    • Author(s)
      阿部 修治
    • Organizer
      第2回超階層制御国際ワークショップ
    • Place of Presentation
      大阪
    • Year and Date
      2007-09-30
    • Related Report
      2007 Annual Research Report
  • [Presentation] 配向制御されたアントラセン結晶の分子間相互作用と励起状態2007

    • Author(s)
      片桐 秀樹, 阿部 修治
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      札幌
    • Year and Date
      2007-09-23
    • Related Report
      2007 Annual Research Report
  • [Presentation] 反応に及ぼす異常拡散の記憶効果2007

    • Author(s)
      関和彦
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      札幌
    • Year and Date
      2007-09-22
    • Related Report
      2008 Final Research Report 2007 Annual Research Report
  • [Presentation] アントラセン有機塩結晶の分子間相互作用と励起状態2007

    • Author(s)
      片桐 秀樹, 阿部 修治
    • Organizer
      分子科学討論会
    • Place of Presentation
      仙台
    • Year and Date
      2007-09-17
    • Related Report
      2007 Annual Research Report
  • [Presentation] Theoretical and Experimental Investigation of Radical Molecular Arrayson Hydrogen-Terminated Silicon(100)-2x12007

    • Author(s)
      下位 幸弘, GA.DiLabio, s.Dogel, s.Lin, K.U.Ingold
    • Organizer
      90th Canadian Chemistry Conference and Exhibition
    • Place of Presentation
      Winnipeg,Canada
    • Year and Date
      2007-05-27
    • Related Report
      2007 Annual Research Report
  • [Presentation] 分子ワイヤ型センサの理論設計2007

    • Author(s)
      阿部 修治, B.Das
    • Organizer
      ナノ学会第5回大会
    • Place of Presentation
      つくば
    • Year and Date
      2007-05-14
    • Related Report
      2007 Annual Research Report
  • [Presentation] DFT Theory for Polarons in Oligothiophenes : Intermolecular Interaction2006

    • Author(s)
      Yukihiro Shimoi, Shuji Abe
    • Organizer
      2006 International Conference on Science and Technology of Synthetic Metals
    • Place of Presentation
      Dublin, Ireland
    • Year and Date
      2006-07-04
    • Related Report
      2008 Final Research Report
  • [Book] 次世代共役ポリマーの超階層制御と革新機能 (366-371)2009

    • Author(s)
      阿部修治、下位幸弘、片桐秀樹、関和彦
    • Total Pages
      450
    • Publisher
      シーエムシー出版
    • Related Report
      2008 Final Research Report
  • [Book] 次世代共役ポリマーの超階層制御と革新機能2009

    • Author(s)
      阿部修治, 下位幸弘, 片桐秀樹, 関和彦
    • Total Pages
      450
    • Publisher
      シーエムシー出版
    • Related Report
      2008 Annual Research Report
  • [Book] Theoretical and Computational Chemistry 17 - Molecular and Nano Electronics : Analysis, Design, and Simularion (141-162)2006

    • Author(s)
      Bidisa Das, Shuji Abe, Elsevier
    • Total Pages
      286
    • Related Report
      2008 Final Research Report
  • [Book] Theoretical and Computational Chemistry 17-Molecular and Nano Electronics : Analysis, Design, and Simularion (Chapter 5)2006

    • Author(s)
      J.M.Seminario 編, (B.Das, S.Abe 他)
    • Total Pages
      286
    • Publisher
      Elsevier
    • Related Report
      2006 Annual Research Report

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Published: 2005-04-01   Modified: 2018-03-28  

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