(Pyridylamido)Hf(IV)-Catalyzed 1-Octene Polymerization Reaction Interwoven with the Structural Dynamics of the Ion-Pair-Active Species: Bridging from Microscopic Simulation to Chemical Kinetics with the Red Moon Method.

Journal

The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530

Informations de publication

Date de publication:
09 Feb 2023
Historique:
pubmed: 28 1 2023
medline: 28 1 2023
entrez: 27 1 2023
Statut: ppublish

Résumé

We performed the atomistic simulation of 1-octene polymerization reaction catalyzed by the ionic pair (IP) consisting of the cationic active species of (pyridylamido)Hf(IV) catalyst, HfCat

Identifiants

DOI: 10.1021/acs.jpcb.2c07296 PMID: 36706280
pubmed: 36706280
doi: 10.1021/acs.jpcb.2c07296
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

1209-1218

Auteurs

Nana Misawa (N)

Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.

Kentaro Matsumoto (K)

Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.

Yuichi Suzuki (Y)

Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.

Soumen Saha (S)

Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.
Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (JST-CREST), Honmachi, Kawaguchi 332-0012, Japan.
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto 615-8520, Japan.
ORCID: 0000-0002-5771-5192

Nobuaki Koga (N)

Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.
Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (JST-CREST), Honmachi, Kawaguchi 332-0012, Japan.
Future Value Creation Research Center, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.
ORCID: 0000-0002-2619-6713

Masataka Nagaoka (M)

Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.
Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (JST-CREST), Honmachi, Kawaguchi 332-0012, Japan.
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto 615-8520, Japan.
Future Value Creation Research Center, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.
ORCID: 0000-0002-1735-7319

Classifications MeSH