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2010 Fiscal Year Final Research Report

Design of Heterogeneous Olefin Polymerization Model Catalysts and Experimental & First-Principle Elucidation of Olefin Polymerization Mechanism

Research Project

  • PDF
Project/Area Number 21750119
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Polymer chemistry
Research InstitutionJapan Advanced Institute of Science and Technology

Principal Investigator

TANIIKE Toshiaki  Japan Advanced Institute of Science and Technology, マテリアルサイエンス研究科, 助教 (50447687)

Project Period (FY) 2009 – 2010
Keywords高分子合成 / 触媒 / 化学プロセス / 重合触媒 / 第一原理計算
Research Abstract

Aiming at the full elucidation of heterogeneous Ziegler-Natta olefin polymerization, a comprehensive research was performed based on combined experimental and computational approaches. A coadsorption model proposed in this study not only gives a comprehensive picture about the genesis of catalysis, but also offers powerful strategies for the design of high-performance catalysts.

  • Research Products

    (26 results)

All 2011 2010 2009 Other

All Journal Article (9 results) (of which Peer Reviewed: 7 results) Presentation (16 results) Remarks (1 results)

  • [Journal Article] Effects of Molecular Dispersion State of Surface Ti Species on Ethylene-Propylene Copolymerization with TiCl_3-based Ziegler-Natta Model Catalyst2010

    • Author(s)
      Toshiaki Taniike, Shougo Takahashi, Toru Wada, Iku Kouzai, Minoru Terano
    • Journal Title

      Macromolecular Research Vol.18

      Pages: 834-838

    • Peer Reviewed
  • [Journal Article] Role of Dispersion State of Ti Species in Deactivation of MgCl_2-Supported Ziegler-Natta Catalysts2010

    • Author(s)
      Toshiaki Taniike, Toru Wada, Iku Kouzai, Shougo Takahashi, Minoru Terano
    • Journal Title

      Macromolecular Research Vol.18

      Pages: 839-844

    • Peer Reviewed
  • [Journal Article] Similarity and Difference of Active Sites Nature between Basic and Advanced types of MgCl_2-supported Ziegler-Natta Propylene Polymerization Catalysts2010

    • Author(s)
      Yuichi Hiraoka, Sang Yull Kim, Ali Dashti, Toshiaki Taniike, Minoru Terano
    • Journal Title

      Macromolecular Reaction Engineering Vol.4

      Pages: 510-515

    • Peer Reviewed
  • [Journal Article] 次世代の汎用性ポリオレフィンを支える触媒技術2010

    • Author(s)
      谷池俊明、寺野稔
    • Journal Title

      高分子 59巻

      Pages: 849-852

    • Peer Reviewed
  • [Journal Article] 不均一系Ziegler-Natta触媒の性能発現機構に関する密度汎関数計算2010

    • Author(s)
      谷池俊明、寺野稔
    • Journal Title

      触媒 52巻

      Pages: 547-552

    • Peer Reviewed
  • [Journal Article] MgCl_2担持型Ziegler-Natta触媒の表面欠陥構造と高性能活性点に関する密度汎関数計算2010

    • Author(s)
      谷池俊明、寺野稔
    • Journal Title

      次世代ポリオレフィン総合研究 4巻

      Pages: 63-72

  • [Journal Article] A Density Functional Study for Influences of Molecular Flexibility of Donors on Insertion Barrier and Stereoselectivity of Ziegler-Natta Propylene Polymerization2009

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Journal Title

      Macromolecular Chemistry and Physics Vol.210

      Pages: 2188-2193

    • Peer Reviewed
  • [Journal Article] Propylene Polymerization Performance of Isolated and Aggregated Ti Species Studied Using a Well-Designed TiCl_3/MgCl_2 Ziegler-Natta Model Catalyst2009

    • Author(s)
      Toru Wada, Toshiaki Taniike, Iku Kouzai, Shougo Takahashi, Minoru Terano
    • Journal Title

      Macromolecular Rapid Communications Vol.30

      Pages: 887-891

    • Peer Reviewed
  • [Journal Article] MgCl_2担持型Ziegler-Natta触媒における配位ドナーの立体的柔軟性とプロピレン重合特性に関する計算科学的検討2009

    • Author(s)
      谷池俊明、寺野稔
    • Journal Title

      次世代ポリオレフィン総合研究 3巻

      Pages: 75-82

  • [Presentation] Effects of Exchange-Correlation Functionals on Ziegler-Natta Propylene Polymerization2011

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      International Workshop on Computational Approach for Heterogeneous Ziegler-Natta Catalysts
    • Place of Presentation
      Ishikawa, Japan
    • Year and Date
      2011-02-25
  • [Presentation] 不均一系Ziegler-Natta 重合の計算化学的遷移状態分析に基づく活性予測2010

    • Author(s)
      谷池俊明、寺野稔
    • Organizer
      第40回石油・石油化学討論会
    • Place of Presentation
      神戸
    • Year and Date
      2010-11-26
  • [Presentation] MgCl_2担持型Ziegler-Natta触媒の実表面構造と重合性能の発現における原子レベルステップの役割2010

    • Author(s)
      谷池俊明、寺野稔
    • Organizer
      第59回高分子討論会
    • Place of Presentation
      北海道
    • Year and Date
      2010-09-16
  • [Presentation] MgCl_2担持型Ziegler-Natta触媒の機能発現機構に関する実験科学的・理論化学的検討2010

    • Author(s)
      谷池俊明、寺野稔
    • Organizer
      第5回次世代ポリオレフィン総合研究発表会
    • Place of Presentation
      東京
    • Year and Date
      2010-08-05
  • [Presentation] First-principle description of Ziegler-Natta propylene polymerization2010

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      active site and polymerization mechanism, Computer Simulation Studies of Soft Materials
    • Place of Presentation
      Ishikawa, Japan
    • Year and Date
      2010-07-30
  • [Presentation] Molecular Genesis of Stereospecificity in Heterogeneous Ziegler-Natta Propylene Polymerization2010

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      7th LSP/JAIST International Colloquium on Heterogeneous Ziegler-Natta Catalysts
    • Place of Presentation
      Sorrento, Italy
    • Year and Date
      2010-06-24
  • [Presentation] オレフィン重合用Ziegler-Natta触媒の活性点構造と潜在的活性に関する理論的考察2010

    • Author(s)
      谷池俊明、寺野稔
    • Organizer
      第59回高分子年次大会
    • Place of Presentation
      東京
    • Year and Date
      2010-05-28
  • [Presentation] Coadsorption Model for a First-Principle Explanation of Roles of Donors2009

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      JAIST International Workshop "Molecular Architecture of Heterogeneous Olefin Polymerization Catalysts"
    • Place of Presentation
      Ishikawa, Japan
    • Year and Date
      2009-12-15
  • [Presentation] Theoretical Explanation of MgCl2-Supported Ziegler-Natta Catalysts based on a "Coadsorption Model" of Donors with Ti Species2009

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      Invited Youth Talented Talk on Polymer Chemistry
    • Place of Presentation
      Beijing, China
    • Year and Date
      2009-11-04
  • [Presentation] Coadsorption Model for the Catalyst Design of Heterogeneous Ziegler-Natta Catalysts2009

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      3rd Asian Polyolefin Workshop 2009
    • Place of Presentation
      Seoul, Korea
    • Year and Date
      2009-10-27
  • [Presentation] 不均一系Ziegler-Nattaオレフィン重合における活性点のフレキシビリティ2009

    • Author(s)
      谷池俊明、寺野稔
    • Organizer
      第39回石油・石油化学討論会
    • Place of Presentation
      浜松
    • Year and Date
      2009-10-22
  • [Presentation] 不均一系Zigler-Natta 触媒を用いたプロピレン重合におけるルイス塩基化合物の作用機構の理論的解明2009

    • Author(s)
      谷池俊明、寺野稔
    • Organizer
      第104回触媒討論会
    • Place of Presentation
      宮崎
    • Year and Date
      2009-09-29
  • [Presentation] Theoretical Elucidation of Molecular Behavior of Donors in Ziegler-Natta Propylene Polymerization2009

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      Advances in Polyolefins 2009 (ACS Division of Polymer Chemistry)
    • Place of Presentation
      Santa Rosa, USA
    • Year and Date
      2009-09-23
  • [Presentation] 不均一系 Ziegler-Natta プロピレン重合における選択性と活性点近傍の立体的柔軟性に関する第一原理計算2009

    • Author(s)
      谷池俊明、寺野稔
    • Organizer
      第4回次世代ポリオレフィン総合研究発表会
    • Place of Presentation
      東京
    • Year and Date
      2009-08-04
  • [Presentation] First-Principle Explanation on Cooperative Roles of MgCl_2 and Donors in Ziegler-Natta Propylene Polymerization2009

    • Author(s)
      Toshiaki Taniike, Minoru Terano
    • Organizer
      LSP/JAIST INTERNATIONAL COLLOQUIUM ON HETEROGENEOUS ZIEGLER-NATTA CATALYSTS
    • Place of Presentation
      Naples, Italy
    • Year and Date
      2009-06-26
  • [Presentation] Influences of donors on insertion and chain transfer properties of propylene polymerization with Ziegler-Natta catalysts2009

    • Author(s)
      Toshiaki Taniike 、Minoru Terano
    • Organizer
      第58回高分子年次大会
    • Place of Presentation
      神戸
    • Year and Date
      2009-05-28
  • [Remarks] ホームページ等

    • URL

      http://www.jaist.ac.jp/profiles/info.php?profile_id=00466

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Published: 2012-02-13   Modified: 2016-04-21  

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