Toward Olefin Multiblock Copolymers with ...
Document type :
Article dans une revue scientifique: Article original
DOI :
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Title :
Toward Olefin Multiblock Copolymers with Tailored Properties: A Molecular Perspective
Author(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]
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]
Journal title :
Macromolecular Theory and Simulations
Abbreviated title :
Macromol. Theory Simul.
Volume number :
30
Pages :
2100003
Publisher :
Wiley
Publication date :
2021-04-13
ISSN :
1022-1344, 1521-3919
English keyword(s) :
Olefin Block Copolymers (OBCs)
Chain Shuttling
Thermoplastic Elastomer
Crystallinity
Artificial Intelligence
Kinetic Monte Carlo
Chain Shuttling
Thermoplastic Elastomer
Crystallinity
Artificial Intelligence
Kinetic Monte Carlo
HAL domain(s) :
Chimie/Catalyse
English abstract : [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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille
Centrale Lille
ENSCL
Univ. Artois
Université de Lille
Collections :
Research team(s) :
Catalyse et synthèse éco-compatible (CASECO)
Submission date :
2022-03-24T09:03:03Z
2023-11-21T16:50:56Z
2023-11-21T16:50:56Z
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