Titre :

Toward Olefin Multiblock Copolymers with Tailored Properties: A Molecular Perspective

Auteur(s) :

Mohammadi, Yousef [Auteur]
Saeb, Mohammad Reza [Auteur]
Institute for Color Science and Technology
Penlidis, Alexander [Auteur]
Department of Chemical Engineering [Waterloo]
Jabbari, Esmaiel [Auteur]
Department of Chemical Engineering [Columbia]
Stadler, Florian J. [Auteur]
Shenzhen University [Shenzhen]
Zinck, Philippe [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Vivaldo‐Lima, Eduardo [Auteur]
Universidad Nacional Autónoma de México = National Autonomous University of Mexico [UNAM]
Matyjaszewski, Krzysztof [Auteur]
Carnegie Mellon University [Pittsburgh] [CMU]

Titre de la revue :

Macromolecular Theory and Simulations

Nom court de la revue :

Macromol. Theory Simul.

Numéro :

30

Pagination :

2100003

Éditeur :

Wiley

Date de publication :

2021-04-13

ISSN :

1022-1344, 1521-3919

Mot(s)-clé(s) en anglais :

Olefin Block Copolymers (OBCs)
Chain Shuttling
Thermoplastic Elastomer
Crystallinity
Artificial Intelligence
Kinetic Monte Carlo

Discipline(s) HAL :

Chimie/Catalyse

Résumé en anglais : [en]

Recent progress in macromolecular reaction engineering has enabled the synthesis of sequence-controlled polymers. The advent of olefin block copolymers (OBCs) via chain shuttling polymerization of ethylene with α-olefins ...
Lire la suite >Recent progress in macromolecular reaction engineering has enabled the synthesis of sequence-controlled polymers. The advent of olefin block copolymers (OBCs) via chain shuttling polymerization of ethylene with α-olefins has opened new horizons for the synthesis of polyolefins having a dual character of thermoplastics and elastomers. Nevertheless, the use of two catalysts with different comonomer selectivities and a chain shuttling agent, dragging and dropping live chains between active catalyst centers, made precise tailoring of OBCs microstructure containing hard and soft units a feasible challenge. This work discusses the possibility of predicting properties of OBCs from its simulated molecular patterns. The microstructural characteristics of OBCs are discussed in terms of topology-related and property-related features. An intelligent tool, which combines the benefits of kinetic Monte Carlo simulation and artificial neural network modeling, is used to explore the connection between polymerization recipe (catalyst composition, ethylene to 1-octene monomer ratio, and chain shuttling agent level) and topology-related as well as property-related microstructural features. The properties of target OBCs are reflected in the hard block percent, the number of 1-octene units in the copolymer chains, and the longest ethylene sequence length of the hard and soft segments.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Équipe(s) de recherche :

Catalyse et synthèse éco-compatible (CASECO)

Date de dépôt :

2022-03-24T09:03:03Z
2023-11-21T16:50:56Z