2013 Fiscal Year Final Research Report
Computational design of heterogeneous olefin polymerization catalysts based on high-precision modeling
| Project/Area Number |
24750101
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Polymer chemistry
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| Research Institution | Japan Advanced Institute of Science and Technology |
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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)
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| Project Period (FY) |
2012-04-01 – 2014-03-31
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| Keywords | Ziegler-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 |
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| 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.
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