Intelligent Monte Carlo: A New Paradigm ...
Type de document :
Article dans une revue scientifique
DOI :
URL permanente :
Titre :
Intelligent Monte Carlo: A New Paradigm for Inverse Polymerization Engineering
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]
Zinck, Philippe [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Stadler, Florian J. [Auteur]
Shenzhen University [Shenzhen]
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]
Zinck, Philippe [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Stadler, Florian J. [Auteur]
Shenzhen University [Shenzhen]
Matyjaszewski, Krzysztof [Auteur]
Carnegie Mellon University [Pittsburgh] [CMU]
Titre de la revue :
Macromolecular Theory and Simulations
Numéro :
27
Pagination :
1700106
Éditeur :
Wiley
Date de publication :
2018-05
Mot(s)-clé(s) en anglais :
artificial intelligence
chain shuttling polymerization
inverse polymerization engineering
Monte Carlo simulation
chain shuttling polymerization
inverse polymerization engineering
Monte Carlo simulation
Discipline(s) HAL :
Chimie/Catalyse
Résumé en anglais : [en]
Traditional computational methods simulate the microstructure of polymer chains from input reaction conditions, but a need exists for predicting optimum reaction conditions in a computationally demanding multivariable space ...
Lire la suite >Traditional computational methods simulate the microstructure of polymer chains from input reaction conditions, but a need exists for predicting optimum reaction conditions in a computationally demanding multivariable space leading to the synthesis of predesigned microstructures and architectures. Herein, the intelligent Monte Carlo (IMC) approach, able to predict optimum reaction conditions for synthesizing copolymers with predefined, complex microstructures as input is introduced. This is rendered possible by a combination of kinetic Monte Carlo (KMC) simulation with artificial intelligence concepts, which enables a reasonably enhanced convergence to optimum reactions conditions. Chain shuttling polymerization is chosen as a first test case due to its complexity and the intricate multiblock microstructures that are formed; whose tailoring requires multiple parameters. The IMC approach locates optimum reaction conditions for the synthesis of olefinic multiblock copolymers with specific microstructures. This approach provides a new platform for identifying complex reaction conditions to “produce” and “tailor‐make” materials with precisely predefined microstructures and facilitates the development of meaningful structure‐property relationships.Lire moins >
Lire la suite >Traditional computational methods simulate the microstructure of polymer chains from input reaction conditions, but a need exists for predicting optimum reaction conditions in a computationally demanding multivariable space leading to the synthesis of predesigned microstructures and architectures. Herein, the intelligent Monte Carlo (IMC) approach, able to predict optimum reaction conditions for synthesizing copolymers with predefined, complex microstructures as input is introduced. This is rendered possible by a combination of kinetic Monte Carlo (KMC) simulation with artificial intelligence concepts, which enables a reasonably enhanced convergence to optimum reactions conditions. Chain shuttling polymerization is chosen as a first test case due to its complexity and the intricate multiblock microstructures that are formed; whose tailoring requires multiple parameters. The IMC approach locates optimum reaction conditions for the synthesis of olefinic multiblock copolymers with specific microstructures. This approach provides a new platform for identifying complex reaction conditions to “produce” and “tailor‐make” materials with precisely predefined microstructures and facilitates the development of meaningful structure‐property relationships.Lire moins >
Langue :
Anglais
Audience :
Internationale
Vulgarisation :
Non
Établissement(s) :
ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille
CNRS
Centrale Lille
Univ. Artois
Université de Lille
Collections :
Équipe(s) de recherche :
Catalyse et synthèse éco-compatible (CASECO)
Date de dépôt :
2019-09-25T14:38:13Z
2021-03-02T09:48:12Z
2021-05-20T11:03:48Z
2021-03-02T09:48:12Z
2021-05-20T11:03:48Z
Fichiers
- IMC MTS Jan 25 2018 (as accepted) UWSpace upload Sept 15 2020.pdf
- Version finale acceptée pour publication (postprint)
- Accès libre
- Accéder au document