How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer
Autor(a) principal: | |
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Data de Publicação: | 2008 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Physics |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332008000100014 |
Resumo: | This work aim is to determine how a C60 fullerene, encapsulated into a (10,10) carbon nanotube, can be ballistically expelled from it by using a colliding capsule. Initially, the C60 fullerene is positioned at rest inside the nanotube. The capsule, also starting from rest but outside of the nanotube, is put in a position such that it can be trapped towards the interior of the nanotube by attraction forces between their atoms. The energy gain associated to the capsule penetration is kinetic energy, giving rise to a high velocity for it. When the capsule reaches the C60 fullerene, it transfers energy to it in an amount that enables the fullerene to escape from the nanotube. The mechanical behavior was simulated by classical molecular dynamics. The intermolecular interactions are described by a van der Waals potential while the intramolecular interactions are described by an empirical Tersoff-Brenner potential for the carbon system. |
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How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answerCarbon nanotubesFullerenesMolecular dynamicsThis work aim is to determine how a C60 fullerene, encapsulated into a (10,10) carbon nanotube, can be ballistically expelled from it by using a colliding capsule. Initially, the C60 fullerene is positioned at rest inside the nanotube. The capsule, also starting from rest but outside of the nanotube, is put in a position such that it can be trapped towards the interior of the nanotube by attraction forces between their atoms. The energy gain associated to the capsule penetration is kinetic energy, giving rise to a high velocity for it. When the capsule reaches the C60 fullerene, it transfers energy to it in an amount that enables the fullerene to escape from the nanotube. The mechanical behavior was simulated by classical molecular dynamics. The intermolecular interactions are described by a van der Waals potential while the intramolecular interactions are described by an empirical Tersoff-Brenner potential for the carbon system.Sociedade Brasileira de Física2008-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332008000100014Brazilian Journal of Physics v.38 n.1 2008reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332008000100014info:eu-repo/semantics/openAccessMota,F. de BritoAlmeida Júnior,E. F.Castilho,Caio M. C. deeng2008-03-27T00:00:00Zoai:scielo:S0103-97332008000100014Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2008-03-27T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer |
title |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer |
spellingShingle |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer Mota,F. de Brito Carbon nanotubes Fullerenes Molecular dynamics |
title_short |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer |
title_full |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer |
title_fullStr |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer |
title_full_unstemmed |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer |
title_sort |
How can encapsulated C60 fullerenes escape from a carbon nanotube?: A molecular dynamics simulation answer |
author |
Mota,F. de Brito |
author_facet |
Mota,F. de Brito Almeida Júnior,E. F. Castilho,Caio M. C. de |
author_role |
author |
author2 |
Almeida Júnior,E. F. Castilho,Caio M. C. de |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Mota,F. de Brito Almeida Júnior,E. F. Castilho,Caio M. C. de |
dc.subject.por.fl_str_mv |
Carbon nanotubes Fullerenes Molecular dynamics |
topic |
Carbon nanotubes Fullerenes Molecular dynamics |
description |
This work aim is to determine how a C60 fullerene, encapsulated into a (10,10) carbon nanotube, can be ballistically expelled from it by using a colliding capsule. Initially, the C60 fullerene is positioned at rest inside the nanotube. The capsule, also starting from rest but outside of the nanotube, is put in a position such that it can be trapped towards the interior of the nanotube by attraction forces between their atoms. The energy gain associated to the capsule penetration is kinetic energy, giving rise to a high velocity for it. When the capsule reaches the C60 fullerene, it transfers energy to it in an amount that enables the fullerene to escape from the nanotube. The mechanical behavior was simulated by classical molecular dynamics. The intermolecular interactions are described by a van der Waals potential while the intramolecular interactions are described by an empirical Tersoff-Brenner potential for the carbon system. |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008-03-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332008000100014 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332008000100014 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332008000100014 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.38 n.1 2008 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
instname_str |
Sociedade Brasileira de Física (SBF) |
instacron_str |
SBF |
institution |
SBF |
reponame_str |
Brazilian Journal of Physics |
collection |
Brazilian Journal of Physics |
repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
_version_ |
1754734864429481984 |