Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers
Autor(a) principal: | |
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Data de Publicação: | 2013 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/11110/314 |
Resumo: | We have employed molecular dynamics simulations to study the behavior of virtual polymeric materials under an applied uniaxial tensile load. Through computer simulations, one can obtain experimentally inaccessible information about phenomena taking place at the molecular and microscopic levels. Not only can the global material response be monitored and characterized along time, but the response of macromolecular chains can be followed independently if desired. The computer-generated materials were created by emulating the step-wise polymerization, resulting in self-avoiding chains in 3D with controlled degree of orientation along a certain axis. These materials represent a simplified model of the lamellar structure of semi-crystalline polymers,being comprised of an amorphous region surrounded by two crystalline lamellar regions. For the simulations, a series of materials were created, varying i) the lamella thickness, ii) the amorphous region thickness, iii) the preferential chain orientation, and iv) the degree of packing of the amorphous region. Simulation results indicate that the lamella thickness has the strongest influence on the mechanical properties of the lamella-amorphous structure, which is in agreement with experimental data. The other morphological parameters also affect the mechanical response, but to a smaller degree. This research follows previous simulation work on the crack formation and propagation phenomena, deformation mechanisms at the nanoscale, and the influence of the loading conditions on the material response. Computer simulations can improve the fundamental understanding about the phenomena responsible for the behavior of polymeric materials, and will eventually lead to the design of knowledge-based materials with improved properties. |
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Mechanical Behavior of the Lamellar Structure in Semi-Crystalline PolymersStructure-properties relationshipsMolecular dynamicsSemi-crystalline polymersMechanical behaviorWe have employed molecular dynamics simulations to study the behavior of virtual polymeric materials under an applied uniaxial tensile load. Through computer simulations, one can obtain experimentally inaccessible information about phenomena taking place at the molecular and microscopic levels. Not only can the global material response be monitored and characterized along time, but the response of macromolecular chains can be followed independently if desired. The computer-generated materials were created by emulating the step-wise polymerization, resulting in self-avoiding chains in 3D with controlled degree of orientation along a certain axis. These materials represent a simplified model of the lamellar structure of semi-crystalline polymers,being comprised of an amorphous region surrounded by two crystalline lamellar regions. For the simulations, a series of materials were created, varying i) the lamella thickness, ii) the amorphous region thickness, iii) the preferential chain orientation, and iv) the degree of packing of the amorphous region. Simulation results indicate that the lamella thickness has the strongest influence on the mechanical properties of the lamella-amorphous structure, which is in agreement with experimental data. The other morphological parameters also affect the mechanical response, but to a smaller degree. This research follows previous simulation work on the crack formation and propagation phenomena, deformation mechanisms at the nanoscale, and the influence of the loading conditions on the material response. Computer simulations can improve the fundamental understanding about the phenomena responsible for the behavior of polymeric materials, and will eventually lead to the design of knowledge-based materials with improved properties.The authors acknowledge the Foundation for Science and Technology,Lisbon, through the 3° Quadro Comunitário de Apoio, the POCTI and FEDER programs, project PEst-C/CTM/LA0025/2011, and grant PTDC-EME-PME-108859-2008.2013-11-20T18:26:48Z2013-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/11110/314oai:ciencipca.ipca.pt:11110/314enghttp://hdl.handle.net/11110/314metadata only accessinfo:eu-repo/semantics/openAccessSimões, RicardoViana, Júlio C.Dias, Gustavo R.Cunha, António M.reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2022-09-05T12:51:53Zoai:ciencipca.ipca.pt:11110/314Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T15:00:43.827335Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers |
title |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers |
spellingShingle |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers Simões, Ricardo Structure-properties relationships Molecular dynamics Semi-crystalline polymers Mechanical behavior |
title_short |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers |
title_full |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers |
title_fullStr |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers |
title_full_unstemmed |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers |
title_sort |
Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers |
author |
Simões, Ricardo |
author_facet |
Simões, Ricardo Viana, Júlio C. Dias, Gustavo R. Cunha, António M. |
author_role |
author |
author2 |
Viana, Júlio C. Dias, Gustavo R. Cunha, António M. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Simões, Ricardo Viana, Júlio C. Dias, Gustavo R. Cunha, António M. |
dc.subject.por.fl_str_mv |
Structure-properties relationships Molecular dynamics Semi-crystalline polymers Mechanical behavior |
topic |
Structure-properties relationships Molecular dynamics Semi-crystalline polymers Mechanical behavior |
description |
We have employed molecular dynamics simulations to study the behavior of virtual polymeric materials under an applied uniaxial tensile load. Through computer simulations, one can obtain experimentally inaccessible information about phenomena taking place at the molecular and microscopic levels. Not only can the global material response be monitored and characterized along time, but the response of macromolecular chains can be followed independently if desired. The computer-generated materials were created by emulating the step-wise polymerization, resulting in self-avoiding chains in 3D with controlled degree of orientation along a certain axis. These materials represent a simplified model of the lamellar structure of semi-crystalline polymers,being comprised of an amorphous region surrounded by two crystalline lamellar regions. For the simulations, a series of materials were created, varying i) the lamella thickness, ii) the amorphous region thickness, iii) the preferential chain orientation, and iv) the degree of packing of the amorphous region. Simulation results indicate that the lamella thickness has the strongest influence on the mechanical properties of the lamella-amorphous structure, which is in agreement with experimental data. The other morphological parameters also affect the mechanical response, but to a smaller degree. This research follows previous simulation work on the crack formation and propagation phenomena, deformation mechanisms at the nanoscale, and the influence of the loading conditions on the material response. Computer simulations can improve the fundamental understanding about the phenomena responsible for the behavior of polymeric materials, and will eventually lead to the design of knowledge-based materials with improved properties. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-11-20T18:26:48Z 2013-01-01T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/11110/314 oai:ciencipca.ipca.pt:11110/314 |
url |
http://hdl.handle.net/11110/314 |
identifier_str_mv |
oai:ciencipca.ipca.pt:11110/314 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
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http://hdl.handle.net/11110/314 |
dc.rights.driver.fl_str_mv |
metadata only access info:eu-repo/semantics/openAccess |
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metadata only access |
eu_rights_str_mv |
openAccess |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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