Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion

Under torsion and beyond the buckling point, multi-walled carbon nanotubes (MWCNTs) develop a periodic wave-like rippling morphology. Here, we show that torsional rippling deformations can be accurately described by a simple sinusoidal shape function. Combining this observation with the geometry opt...

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Detalles Bibliográficos
Autores: Jian, Zou, Huang, Xu, Arroyo Balaguer, Marino|||0000-0003-1647-940X, Zhang, Sulin
Tipo de recurso: artículo
Fecha de publicación:2009
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/7985
Acceso en línea:https://hdl.handle.net/2117/7985
https://dx.doi.org/10.1063/1.3074285
Access Level:acceso abierto
Palabra clave:Deformations (Mechanics)
Nanotubes, Carbon
Deformacions i tensions -- Mètodes numèrics
Nanotubs de carboni
Àrees temàtiques de la UPC::Física::Física de l'estat sòlid::Propietats mecàniques
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spelling Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsionJian, ZouHuang, XuArroyo Balaguer, Marino|||0000-0003-1647-940XZhang, SulinDeformations (Mechanics)Nanotubes, CarbonDeformacions i tensions -- Mètodes numèricsNanotubs de carboniÀrees temàtiques de la UPC::Física::Física de l'estat sòlid::Propietats mecàniquesUnder torsion and beyond the buckling point, multi-walled carbon nanotubes (MWCNTs) develop a periodic wave-like rippling morphology. Here, we show that torsional rippling deformations can be accurately described by a simple sinusoidal shape function. Combining this observation with the geometry optimization, we develop an effective coarse-grained model that reproduces the complex nonlinear mechanical responses of thick MWCNTs under torsion predicted by large-scale atomistic simulations. Furthermore, the model allows us to simulate super-thick tubes, inaccessible by other coarse-grained methods. With this effective coarse-grained model, we show from an energetic analysis that the rippling deformation is a result of in-plane strain energy relaxation, penalized by the increase in the interlayer van der Waals interaction energy. Our simulations reveal that the torsional response of MWCNTs with up to 100 layers approximately follows a simple bilinear law, and the ratio of the torsional rigidities in the pre- and post-buckling regimes is nearly a constant, independent of the tube radius. In contrast, the bifurcation torsional strain powerly scales with the tube radius. We also find that the wave number in the circumferential direction linearly increases with tube radius, while the wavelength monotonically increases with tube radius, and approaches a constant in the limit of bulk graphite. The bilinear constitutive relation, together with the scaling law of the bifurcation torsional strain, furnishes a simple nonlinear beam theory, which facilitates the analysis of MWCNT bundles and networks.Peer Reviewed20092009-02-0120102010-07-02journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/7985https://dx.doi.org/10.1063/1.3074285reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/79852026-05-27T15:37:01Z
dc.title.none.fl_str_mv Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
title Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
spellingShingle Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
Jian, Zou
Deformations (Mechanics)
Nanotubes, Carbon
Deformacions i tensions -- Mètodes numèrics
Nanotubs de carboni
Àrees temàtiques de la UPC::Física::Física de l'estat sòlid::Propietats mecàniques
title_short Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
title_full Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
title_fullStr Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
title_full_unstemmed Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
title_sort Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
dc.creator.none.fl_str_mv Jian, Zou
Huang, Xu
Arroyo Balaguer, Marino|||0000-0003-1647-940X
Zhang, Sulin
author Jian, Zou
author_facet Jian, Zou
Huang, Xu
Arroyo Balaguer, Marino|||0000-0003-1647-940X
Zhang, Sulin
author_role author
author2 Huang, Xu
Arroyo Balaguer, Marino|||0000-0003-1647-940X
Zhang, Sulin
author2_role author
author
author
dc.subject.none.fl_str_mv Deformations (Mechanics)
Nanotubes, Carbon
Deformacions i tensions -- Mètodes numèrics
Nanotubs de carboni
Àrees temàtiques de la UPC::Física::Física de l'estat sòlid::Propietats mecàniques
topic Deformations (Mechanics)
Nanotubes, Carbon
Deformacions i tensions -- Mètodes numèrics
Nanotubs de carboni
Àrees temàtiques de la UPC::Física::Física de l'estat sòlid::Propietats mecàniques
description Under torsion and beyond the buckling point, multi-walled carbon nanotubes (MWCNTs) develop a periodic wave-like rippling morphology. Here, we show that torsional rippling deformations can be accurately described by a simple sinusoidal shape function. Combining this observation with the geometry optimization, we develop an effective coarse-grained model that reproduces the complex nonlinear mechanical responses of thick MWCNTs under torsion predicted by large-scale atomistic simulations. Furthermore, the model allows us to simulate super-thick tubes, inaccessible by other coarse-grained methods. With this effective coarse-grained model, we show from an energetic analysis that the rippling deformation is a result of in-plane strain energy relaxation, penalized by the increase in the interlayer van der Waals interaction energy. Our simulations reveal that the torsional response of MWCNTs with up to 100 layers approximately follows a simple bilinear law, and the ratio of the torsional rigidities in the pre- and post-buckling regimes is nearly a constant, independent of the tube radius. In contrast, the bifurcation torsional strain powerly scales with the tube radius. We also find that the wave number in the circumferential direction linearly increases with tube radius, while the wavelength monotonically increases with tube radius, and approaches a constant in the limit of bulk graphite. The bilinear constitutive relation, together with the scaling law of the bifurcation torsional strain, furnishes a simple nonlinear beam theory, which facilitates the analysis of MWCNT bundles and networks.
publishDate 2009
dc.date.none.fl_str_mv 2009
2009-02-01
2010
2010-07-02
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/7985
https://dx.doi.org/10.1063/1.3074285
url https://hdl.handle.net/2117/7985
https://dx.doi.org/10.1063/1.3074285
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.300724

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