機械学習を利用したTiCl4終端MgCl2ナノ粒子の構造決定

Supervisor:谷池　俊明先端科学技術研究科修士（マテリアルサイエンス

Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler-Natta Catalysts Based on Non-Empirical Structural Determination

The addition of internal donors (IDs) to the heterogeneous Ziegler-Natta catalyst for propylene polymerization is fundamental to obtain highly isotactic polypropylene, but its role in shaping the stereospecific structure of the catalyst is still not comprehended. In this work, we apply non-empirical structure determination, based on a genetic algorithm and density functional theory calculations, to ternary systems composing MgCl2, TiCl4, and ID. We found that the co-presence of TiCl4 and ID led to the preferential formation of specific surface motifs, involving sharp edges and concavities. This was achieved by concerted adsorption of chelating ID and octahedral TiCl4, and significantly promoted TiCl4 situated in stereospecific environments. The multiplicity of adsorption modes of IDs was found to have a direct consequence in the structural diversity, where phthalate exhibited far greater diversity than 1,3-diether. In conclusion, this study revealed the essentiality of ID-driven reconstruction of MgCl2 in understanding the structure and function of this catalyst

Abstracts of 1st International Conference on Computational & Applied Physics

This book contains the abstracts of the papers presented at the International Conference on Computational & Applied Physics (ICCAP’2021) Organized by the Surfaces, Interfaces and Thin Films Laboratory (LASICOM), Department of Physics, Faculty of Science, University Saad Dahleb Blida 1, Algeria, held on 26–28 September 2021. The Conference had a variety of Plenary Lectures, Oral sessions, and E-Poster Presentations. Conference Title: 1st International Conference on Computational & Applied PhysicsConference Acronym: ICCAP’2021Conference Date: 26–28 September 2021Conference Location: Online (Virtual Conference)Conference Organizer: Surfaces, Interfaces, and Thin Films Laboratory (LASICOM), Department of Physics, Faculty of Science, University Saad Dahleb Blida 1, Algeria