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

• Project/Area Number: 21750119
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Polymer chemistry
• Research Institution: Japan 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
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2010: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2009: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
• Keywords: 高分子合成 / 触媒 / 化学プロセス / 重合触媒 / 第一原理計算 / 触媒・化学プロセス

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

• [Journal Article] Effects of Molecular Dispersion State of Surface Ti Species on Ethylene-Propylene Copolymerization with TiCl_3-based Ziegler-Natta Model Catalyst (2010)
  • Author(s): Toshiaki Taniike, Shougo Takahashi, Toru Wada, Iku Kouzai, Minoru Terano
  • Journal Title: Macromolecular Research Vol.18 Pages: 834-838
  • NAID: 120003338945
  • Peer Reviewed
• [Journal Article] Role of Dispersion State of Ti Species in Deactivation of MgCl_2-Supported Ziegler-Natta Catalysts (2010)
  • Author(s): Toshiaki Taniike, Toru Wada, Iku Kouzai, Shougo Takahashi, Minoru Terano
  • Journal Title: Macromolecular Research Vol.18 Pages: 839-844
  • NAID: 120003338946
  • Peer Reviewed
• [Journal Article] Similarity and Difference of Active Sites Nature between Basic and Advanced types of MgCl_2-supported Ziegler-Natta Propylene Polymerization Catalysts (2010)
  • 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
  • NAID: 10027447683
  • 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
  • NAID: 10027454792
  • 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] Effects of Molecular Dispersion State of Surface Ti Species on Ethylene-Propylene Copolymerization with TiCl_3-based Ziegler-Natta Model Catalyst (2010)
  • Author(s): Toshiaki Taniike, Shougo Takahashi, Toru Wada, Iku Kouzai, Minoru Terano
  • Journal Title: Macromolecular Research Volume: 18 Pages: 834-838
  • NAID: 120003338945
  • Peer Reviewed
• [Journal Article] Role of Dispersion State of Ti Species in Deactivation of MgCl_2-Supported Ziegler-Natta Catalysts (2010)
  • Author(s): Toshiaki Taniike, Toru Wada, Iku Kouzai, Shougo Takahashi, Minoru Terano
  • Journal Title: Macromolecular Research Volume: 18 Pages: 839-844
  • NAID: 120003338946
  • 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 Volume: 4 Pages: 63-72
• [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 Volume: 59 Pages: 849-852
  • NAID: 10027447683
  • 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 Volume: 52 Pages: 547-552
  • NAID: 10027454792
  • Peer Reviewed
• [Journal Article] Similarity and Difference of Active Sites Nature between Basic and Advanced types of MgCl_2-supported Ziegler-Natta Propylene Polymerization Catalysts (2010)
  • Author(s): Yuichi Hiraoka, Sang Yull Kim, Ali Dashti, Toshiaki Taniike, Minoru Terano
  • Journal Title: Macromol. Reaction Engineering (In press)
  • Peer Reviewed
• [Journal Article] A Density Functional Study for Influences of Molecular Flexibility of Donors on Insertion Barrier and Stereoselectivity of Ziegler-Natta Propylene Polymerization (2009)
  • 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 Catalyst (2009)
  • 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
• [Journal Article] A Density Functional Study for Influences of Molecular Flexibility of Donors on Insertion Barrier and Stereoselectivity of Ziegler-Natta Propylene Polymerization (2009)
  • Author(s): Toshiaki Taniike, Minoru Terano
  • Journal Title: Macromolecular Chemistry and Physics 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 Catalyst (2009)
  • Author(s): Toru Wada, Toshiaki Taniike, Iku Kouzai, Shougo Takahashi, Minoru Terano
  • Journal Title: Macromolecular Rapid Communications 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 Pages: 75-82
• [Presentation] Effects of Exchange-Correlation Functionals on Ziegler-Natta Propylene Polymerization (2011)
  • 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] Effects of Exchange-Correlation Functionals on Ziegler-Natta Propylene Polymerization (2011)
  • Author(s): Toshiaki Taniike, Minoru Terano
  • Organizer: International Workshop on Computational Approach for Heterogeneous Ziegler-Natta Catalysts (invited lecture)
  • Place of Presentation: Japan Advanced Institute of Science and Technology (Ishikawa, Japan)
  • Year and Date: 2011-02-25
• [Presentation] Chemical Composition Distribution in Slurry Copolymerization of Ethylene and Propylene with Ziegler-Natta Catalysts (2011)
  • Author(s): Shougo Takahashi, Toshiaki Taniike, Minoru Terano
  • Organizer: International Workshop on Computational Approach for Heterogeneous Ziegler-Natta Catalysts
  • Place of Presentation: Japan Advanced Institute of Science and Technology (Ishikawa, Japan)
  • Year and Date: 2011-02-24
• [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] 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: 神戸国際会議場(兵庫)
  • 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: 北海道大学(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] 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: キャンパス・イノベーションセンター(東京)(招待講演)
  • Year and Date: 2010-08-05
• [Presentation] First-principle description of Ziegler-Natta propylene polymerization (2010)
  • 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] First-principle description of Ziegler-Natta propylene polymerization : active site and polymerization mechanism (2010)
  • Author(s): Toshiaki Taniike, Minoru Terano
  • Organizer: Computer Simulation Studies of Soft Materials (invited lecture)
  • Place of Presentation: Japan Advanced Institute of Science and Technology Ishikawa, Japan)
  • Year and Date: 2010-07-30
• [Presentation] Stereochemistry of Active Sites Studied by a Novel TiCl_3 Based Ziegler-Natta Model Catalyst (2010)
  • Author(s): Toru Wada, Shougo Takahashi, Iku Kouzai, Yuichi Hiraoka, Toshiaki Taniike, Minoru Terano
  • Organizer: 7th LSP/JAIST International Colloquium on Heterogeneous Ziegler-Natta Catalysts
  • Place of Presentation: Hilton Sorrento Palace Conference Centre (Sorrento, Italy)
  • Year and Date: 2010-06-25
• [Presentation] Molecular Genesis of Stereospecificity in Heterogeneous Ziegler-Natta Propylene Polymerization (2010)
  • 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] Molecular Genesis of Stereospecificity in Heterogeneous Ziegler-Natta Propylene Polymerization (2010)
  • Author(s): Toshiaki Taniike, Minoru Terano
  • Organizer: 7th LSP/JAIST International Colloquium on Heterogeneous Ziegler-Natta Catalysts (keynote lecture)
  • Place of Presentation: Hilton Sorrento Palace Conference Centre (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] 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: パシフィコ横浜会議センター(神奈川)
  • Year and Date: 2010-05-28
• [Presentation] Coadsorption Model for a First-Principle Explanation of Roles of Donors (2009)
  • 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] Importance of Ti Dispersion States on the Catalytic Performances and the Donor Efficiency using TiCl_3/MgCl_2 Model Catalyst (2009)
  • Author(s): Toru Wada, 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] Relationship between Catalyst Preparation Method and States of Ti Species Investigated by Kinetic and Morphological Approaches (2009)
  • Author(s): Yuichi Hiraoka, 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 Species (2009)
  • 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] Theoretical Explanation of MgCl_2-Supported Ziegler-Natta Catalysts based on a "Coadsorption Model" of Donors with Ti Species (2009)
  • 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 Catalysts (2009)
  • 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] 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] MgCl_2上孤立TiCl_3種が有するプロピレン重合特性の評価 (2009)
  • Author(s): 和田透, 香西育, 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 Polymerization (2009)
  • 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] 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 Polymerization (2009)
  • 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 catalysts (2009)
  • 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
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