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2013 Fiscal Year Final Research Report

Computational design of heterogeneous olefin polymerization catalysts based on high-precision modeling

Research Project

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Project/Area Number 24750101
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Polymer chemistry
Research InstitutionJapan Advanced Institute of Science and Technology

Principal Investigator

TANIIKE Toshiaki  北陸先端科学技術大学院大学, マテリアルサイエンス研究科, 准教授 (50447687)

Project Period (FY) 2012-04-01 – 2014-03-31
KeywordsZiegler-Nattaオレフィン重合触媒 / 実験と計算科学の相互支援に基づく触媒設計 / 密度汎関数計算 / 高精度モデリング / コンピュータ予測
Research Abstract

Advances in computational chemistry have enabled quantum chemical interpretation for a variety of experimental results on heterogeneous catalysis. On the other hand, in-silico design of performant heterogeneous catalysts has been scarcely reported. In this study, we aimed at the first ab-initio design of donor molecules for heterogeneous Ziegler-Natta olefin polymerization on the basis of a high-precision molecular model of the catalyst surfaces that was recently proposed by us.
The model was further sophisticated by adding deactivation reactions of donors into consideration. We have succeeded to quantitatively reproduce experimental data on the performance of a variety of donors in propylene polymerization by calculated properties. The obtained relationships can be utilized for the first in-silico design of donor molecules.

  • Research Products

    (10 results)

All 2014 2013 2012 Other

All Journal Article (4 results) (of which Peer Reviewed: 4 results) Presentation (5 results) Remarks (1 results)

  • [Journal Article] Structure-performance relationship for dialkyldimethoxysilane as external donor in stopped-flow propylene polymerization using Ziegler-Natta catalyst2014

    • Author(s)
      Supawadee Poonpong, Sumant Dwivedi, Toshiaki Taniike, Minoru Terano
    • Journal Title

      Macromolecular Chemistry and Physics

      Volume: (accepted)

    • Peer Reviewed
  • [Journal Article] Precise Active Site Analysis for TiCl_3/MgCl_2 Ziegler-Natta Model Catalyst Based on Fractionation and Statistical Methods2013

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

      Catalysts

      Volume: Vol.3 Pages: 137-147

    • Peer Reviewed
  • [Journal Article] Dual-Active-Site Nature of Magnesium Dichloride-Supported Cyclopentadienyl Titanium Chloride Catalysts Switched by an Activator in Propylene Polymerization2013

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

      Macromolecular Chemistry and Physics

      Volume: Vol.214 Pages: 1011-1018

    • Peer Reviewed
  • [Journal Article] Coadsorption Model for First-Principle Description of Roles of Donors in Heterogeneous Ziegler-Natta Propylene Polymerization2012

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

      Journal of Catalysis

      Volume: Vol.293 Pages: 39-50

    • Peer Reviewed
  • [Presentation] 不均一系Ziegler-Natta触媒の非経験的設計に向けて~ドナーに関する構造性能相関2013

    • Author(s)
      谷池俊明, 寺野稔
    • Organizer
      第43回石油・石油化学討論会
    • Place of Presentation
      北九州
    • Year and Date
      2013-11-14
  • [Presentation] 計算化学を利用したZiegler-Natta触媒のオレフィン重合性能の定量的予測2013

    • Author(s)
      谷池俊明, 寺野稔
    • Organizer
      第5回岩澤コンファレンス
    • Place of Presentation
      東京
    • Year and Date
      2013-10-22
  • [Presentation] Ziegler-Natta触媒用ドナー化合物の非経験的設計への試み2013

    • Author(s)
      谷池俊明, 寺野稔
    • Organizer
      第3回ポリオレフィン研究会若手会
    • Place of Presentation
      能美
    • Year and Date
      2013-01-25
  • [Presentation] オレフィン重合触媒の高精度モデリングと非経験的設計2012

    • Author(s)
      谷池俊明, 寺野稔
    • Organizer
      第4回金沢大-JAIST計算物質科学研究会
    • Place of Presentation
      金沢
    • Year and Date
      2012-09-05
  • [Presentation] Ziegler-Natta触媒用エステル系ドナーの分子構造と性能の相関に関する計算科学的検討2012

    • Author(s)
      谷池俊明, 寺野稔
    • Organizer
      第7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
      2012-08-10
  • [Remarks]

    • URL

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

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Published: 2015-06-25  

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