Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia

Autores
Pintos, Esteban; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A kinetic Monte Carlo model of a RAFT process is presented. The algorithm has been developed and implemented in Julia for the three main RAFT theories under current discussion (Slow Fragmentation, Intermediate Radical Termination and Intermediate Radical Termination with Oligomers). Julia is a modern programming language designed to achieve high-performance in numerical and scientific computing. Thanks to a careful optimization of the code, it is possible to simulate a RAFT reaction scheme in short computing times for any of the three theories. The code is benchmarked against other programming languages (MATLAB, Python, FORTRAN and C), showing that Julia presents advantages for this particular system. The model offers an efficient method for predicting average properties and molecular weight distributions of the polymer species, including the bivariate MWD of the intermediate two-arm adduct. The proposed model can also be employed to obtain additional detailed information regarding the polymer microstructure at any reaction time.
Fil: Pintos, Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina
Fil: Sarmoria, Claudia. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Brandolin, Adriana. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Asteasuain, Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina
Materia
Raft Polymerization
Mathematical Model
Monte Carlo
Julia
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/26929
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/26929
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in JuliaPintos, EstebanSarmoria, ClaudiaBrandolin, AdrianaAsteasuain, MarianoRaft PolymerizationMathematical ModelMonte CarloJuliahttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2A kinetic Monte Carlo model of a RAFT process is presented. The algorithm has been developed and implemented in Julia for the three main RAFT theories under current discussion (Slow Fragmentation, Intermediate Radical Termination and Intermediate Radical Termination with Oligomers). Julia is a modern programming language designed to achieve high-performance in numerical and scientific computing. Thanks to a careful optimization of the code, it is possible to simulate a RAFT reaction scheme in short computing times for any of the three theories. The code is benchmarked against other programming languages (MATLAB, Python, FORTRAN and C), showing that Julia presents advantages for this particular system. The model offers an efficient method for predicting average properties and molecular weight distributions of the polymer species, including the bivariate MWD of the intermediate two-arm adduct. The proposed model can also be employed to obtain additional detailed information regarding the polymer microstructure at any reaction time.Fil: Pintos, Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; ArgentinaFil: Sarmoria, Claudia. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Brandolin, Adriana. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Asteasuain, Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; ArgentinaAmerican Chemical Society2016-07-15info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/26929Pintos, Esteban; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano; Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia; American Chemical Society; Industrial & Engineering Chemical Research; 55; 31; 15-7-2016; 8534-85470888-5885CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/acs.iecr.6b01639info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.iecr.6b01639info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:36:55Zoai:ri.conicet.gov.ar:11336/26929instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:36:55.901CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
title Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
spellingShingle Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
Pintos, Esteban
Raft Polymerization
Mathematical Model
Monte Carlo
Julia
title_short Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
title_full Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
title_fullStr Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
title_full_unstemmed Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
title_sort Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia
dc.creator.none.fl_str_mv Pintos, Esteban
Sarmoria, Claudia
Brandolin, Adriana
Asteasuain, Mariano
author Pintos, Esteban
author_facet Pintos, Esteban
Sarmoria, Claudia
Brandolin, Adriana
Asteasuain, Mariano
author_role author
author2 Sarmoria, Claudia
Brandolin, Adriana
Asteasuain, Mariano
author2_role author
author
author
dc.subject.none.fl_str_mv Raft Polymerization
Mathematical Model
Monte Carlo
Julia
topic Raft Polymerization
Mathematical Model
Monte Carlo
Julia
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv A kinetic Monte Carlo model of a RAFT process is presented. The algorithm has been developed and implemented in Julia for the three main RAFT theories under current discussion (Slow Fragmentation, Intermediate Radical Termination and Intermediate Radical Termination with Oligomers). Julia is a modern programming language designed to achieve high-performance in numerical and scientific computing. Thanks to a careful optimization of the code, it is possible to simulate a RAFT reaction scheme in short computing times for any of the three theories. The code is benchmarked against other programming languages (MATLAB, Python, FORTRAN and C), showing that Julia presents advantages for this particular system. The model offers an efficient method for predicting average properties and molecular weight distributions of the polymer species, including the bivariate MWD of the intermediate two-arm adduct. The proposed model can also be employed to obtain additional detailed information regarding the polymer microstructure at any reaction time.
Fil: Pintos, Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina
Fil: Sarmoria, Claudia. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Brandolin, Adriana. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Asteasuain, Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina
description A kinetic Monte Carlo model of a RAFT process is presented. The algorithm has been developed and implemented in Julia for the three main RAFT theories under current discussion (Slow Fragmentation, Intermediate Radical Termination and Intermediate Radical Termination with Oligomers). Julia is a modern programming language designed to achieve high-performance in numerical and scientific computing. Thanks to a careful optimization of the code, it is possible to simulate a RAFT reaction scheme in short computing times for any of the three theories. The code is benchmarked against other programming languages (MATLAB, Python, FORTRAN and C), showing that Julia presents advantages for this particular system. The model offers an efficient method for predicting average properties and molecular weight distributions of the polymer species, including the bivariate MWD of the intermediate two-arm adduct. The proposed model can also be employed to obtain additional detailed information regarding the polymer microstructure at any reaction time.
publishDate 2016
dc.date.none.fl_str_mv 2016-07-15
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/26929
Pintos, Esteban; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano; Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia; American Chemical Society; Industrial & Engineering Chemical Research; 55; 31; 15-7-2016; 8534-8547
0888-5885
CONICET Digital
CONICET
url http://hdl.handle.net/11336/26929
identifier_str_mv Pintos, Esteban; Sarmoria, Claudia; Brandolin, Adriana; Asteasuain, Mariano; Modeling of RAFT polymerization processes using an efficient Monte Carlo algorithm in Julia; American Chemical Society; Industrial & Engineering Chemical Research; 55; 31; 15-7-2016; 8534-8547
0888-5885
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/acs.iecr.6b01639
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.iecr.6b01639
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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