Theory and simulation for novel functions of next generation conjugated polymers

• Project/Area Number: 17067018
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: National 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: ¥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。

Research Products

• [Journal Article] Theoretical study on photon emission statistics from single conjugated polymer molecules excited by laser pulse (2009)
  • Author(s): Kazuhiko Seki, S. Masuo, Shuji Abe, M. Tachiya
  • Journal Title: Synthetic Metals 159 Pages: 769-772
  • Peer Reviewed
• [Journal Article] Theory of antibunching of photon emission I (2009)
  • Author(s): Kazuhiko Seki, M. Tachiya
  • Journal Title: Journal of Chemical Physics 130
  • Peer Reviewed
• [Journal Article] Photophysical Properties of Oligophenylene Ethynylenes Modified by Donor and/or Acceptor Groups (2008)
  • Author(s): Y. Yamaguchi, Yukihiro Shimoi, 他
  • Journal Title: Journal of Physical Chemistry A 112 Pages: 5074-5084
  • Peer Reviewed
• [Journal Article] Dynamics of Barrierless and Activated Chemical Reactions in a Dispersive Medium within the Fractional Diffusion Equation Approach (2008)
  • Author(s): Kazuhiko Seki, B. Bagchi, M. Tachiya
  • Journal Title: Journal of Physical Chemistry B 112 Pages: 6107-6113
  • Peer Reviewed
• [Journal Article] Optical selection rule for the lower Davydov excitons in co-oligomer single crystals (2008)
  • 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
  • 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
• [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
  • Peer Reviewed
• [Journal Article] 有機分子材料の電子状態I (2007)
  • Author(s): 下位 幸弘, 阿部 修治
  • Journal Title: 応用物理 76 Pages: 1050-1054
  • NAID: 10019855467
  • Peer Reviewed
• [Journal Article] 有機分子材料の電子状態II (2007)
  • Author(s): 阿部 修治, 下位 幸弘
  • Journal Title: 応用物理 76 Pages: 1174-1177
  • NAID: 10019956916
  • 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
• [Journal Article] Theoretical model based on the memory effect for the strange photoisomerization kinetics of diarylethene derivatives disoersed on polymer films (2007)
  • Author(s): Kazuhiko Seki, M. Tachiya
  • Journal Title: Journal of Chemical Physics 126・4
• [Journal Article] Designing Cyclophane-Based Molecular Wire Sensors (2006)
  • Author(s): Bidisa Das, Shuji Abe
  • Journal Title: Journal of Physical Chemistry B110・47 Pages: 23806-23811
• [Journal Article] Electron Sping Resonance of Field-Induced Polarons in Regioregular Poly(3-alkylthiophene) Using Metal-Insulator-Semiconductor Diode Structures (2005)
  • 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
• [Presentation] First-principles study on the optical property of anthracene-based organic crystals (2008)
  • Author(s): Hideki Katagiri, Shuji Abe, N. Tohnai
  • Organizer: 18th Iketani Conference
  • Place of Presentation: Awaji, Japan
  • Year and Date: 2008-10-21
• [Presentation] Theory of Photon Emission Statistics from Single Conjugated Polymer Molecules Excited by Laser Pulses (2008)
  • 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
• [Presentation] First-principles study on the optical property of anthracene-based organic crystals (2008)
  • Author(s): Hideki Katagiri, Shuji Abe, N. Tohnai
  • Organizer: 18th IKETANI CONFERENCE
  • Place of Presentation: 淡路
  • Year and Date: 2008-10-21
• [Presentation] Highly Fluorescent Oligophenylene Ethynylenes with Donor and Acceptor Groups : Theoretical calculations and experiments (2008)
  • Author(s): Yukihiro Shimoi, Y. Yamaguchi, Z. Yoshida
  • Organizer: 18th IKETANI CONFERENCE
  • Place of Presentation: 淡路
  • Year and Date: 2008-10-21
• [Presentation] Theory and Simulation for Novel Functions of Next Generation Conjugated Polymers (2008)
  • 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
• [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
• [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
• [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
• [Presentation] Highly Fluorescent Oligomers with Donor and Acceptor Groups : DFT Calculations and Experiments (2008)
  • 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
• [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
• [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
• [Presentation] Theoretical Modeling of Nanoscale Molecular Functions (2007)
  • 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
• [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
• [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
• [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
• [Presentation] Theoretical and Experimental Investigation of Radical Molecular Arrayson Hydrogen-Terminated Silicon(100)-2x1 (2007)
  • 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
• [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
• [Presentation] DFT Theory for Polarons in Oligothiophenes : Intermolecular Interaction (2006)
  • 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
• [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
• [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
• [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
• [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