Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.jmgm.2020.107664 http://hdl.handle.net/11449/199164 |
Resumo: | A comparative study regarding the behavior of graphene, porous graphene and graphenylene monolayers under high energy impact is reported. Our results were obtained using a computational model constructed to perform investigations of the dynamics of high velocity fullerenes colliding with free standing sheets of those materials. We employed fully reactive molecular dynamics simulations in which the interatomic interactions were described using ReaxFF force field. During the simulations, free standing monolayers of the investigated materials were submitted to collision with a C60 fullerene molecule at impact angles within the range 0°≤θ≤75°. We considered kinetic energies in the range 0eV≤Ek≤1500eV, that corresponds to a projectile velocity v in the range 0Å/fs≤v≤0.2Å/fs. Also, the failure dynamics of each one of the 2-dimensional materials is described in a comparative analysis in which relevant differences and unique features observed in the mechanical stress dissipation processes are highlighted. Finally, performing hundreds of simulations we were able to map many possible scenarios for these collisions and to construct diagrams that elucidate, for each one of the materials, the possible behaviors under the action of a highly energetic C60 projectile as a function of energy and incident angle. |
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Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranesAireboCollisionGrapheneGraphenyleneMolecular dynamicsPorous grapheneReaxFFA comparative study regarding the behavior of graphene, porous graphene and graphenylene monolayers under high energy impact is reported. Our results were obtained using a computational model constructed to perform investigations of the dynamics of high velocity fullerenes colliding with free standing sheets of those materials. We employed fully reactive molecular dynamics simulations in which the interatomic interactions were described using ReaxFF force field. During the simulations, free standing monolayers of the investigated materials were submitted to collision with a C60 fullerene molecule at impact angles within the range 0°≤θ≤75°. We considered kinetic energies in the range 0eV≤Ek≤1500eV, that corresponds to a projectile velocity v in the range 0Å/fs≤v≤0.2Å/fs. Also, the failure dynamics of each one of the 2-dimensional materials is described in a comparative analysis in which relevant differences and unique features observed in the mechanical stress dissipation processes are highlighted. Finally, performing hundreds of simulations we were able to map many possible scenarios for these collisions and to construct diagrams that elucidate, for each one of the materials, the possible behaviors under the action of a highly energetic C60 projectile as a function of energy and incident angle.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Sao Paulo State University - UNESP Physics DepartmentSao Paulo State University - UNESP Physics DepartmentFAPESP: 2018/03961-5CNPq: 310369/2017-7CNPq: 437034/2018-6Universidade Estadual Paulista (Unesp)Brandolt, Ricardo [UNESP]Paupitz, Ricardo [UNESP]2020-12-12T01:32:30Z2020-12-12T01:32:30Z2020-11-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.jmgm.2020.107664Journal of Molecular Graphics and Modelling, v. 100.1873-42431093-3263http://hdl.handle.net/11449/19916410.1016/j.jmgm.2020.1076642-s2.0-85088627740Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal of Molecular Graphics and Modellinginfo:eu-repo/semantics/openAccess2021-10-23T04:16:45Zoai:repositorio.unesp.br:11449/199164Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T20:18:01.944023Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes |
title |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes |
spellingShingle |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes Brandolt, Ricardo [UNESP] Airebo Collision Graphene Graphenylene Molecular dynamics Porous graphene ReaxFF |
title_short |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes |
title_full |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes |
title_fullStr |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes |
title_full_unstemmed |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes |
title_sort |
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes |
author |
Brandolt, Ricardo [UNESP] |
author_facet |
Brandolt, Ricardo [UNESP] Paupitz, Ricardo [UNESP] |
author_role |
author |
author2 |
Paupitz, Ricardo [UNESP] |
author2_role |
author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Brandolt, Ricardo [UNESP] Paupitz, Ricardo [UNESP] |
dc.subject.por.fl_str_mv |
Airebo Collision Graphene Graphenylene Molecular dynamics Porous graphene ReaxFF |
topic |
Airebo Collision Graphene Graphenylene Molecular dynamics Porous graphene ReaxFF |
description |
A comparative study regarding the behavior of graphene, porous graphene and graphenylene monolayers under high energy impact is reported. Our results were obtained using a computational model constructed to perform investigations of the dynamics of high velocity fullerenes colliding with free standing sheets of those materials. We employed fully reactive molecular dynamics simulations in which the interatomic interactions were described using ReaxFF force field. During the simulations, free standing monolayers of the investigated materials were submitted to collision with a C60 fullerene molecule at impact angles within the range 0°≤θ≤75°. We considered kinetic energies in the range 0eV≤Ek≤1500eV, that corresponds to a projectile velocity v in the range 0Å/fs≤v≤0.2Å/fs. Also, the failure dynamics of each one of the 2-dimensional materials is described in a comparative analysis in which relevant differences and unique features observed in the mechanical stress dissipation processes are highlighted. Finally, performing hundreds of simulations we were able to map many possible scenarios for these collisions and to construct diagrams that elucidate, for each one of the materials, the possible behaviors under the action of a highly energetic C60 projectile as a function of energy and incident angle. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-12T01:32:30Z 2020-12-12T01:32:30Z 2020-11-01 |
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://dx.doi.org/10.1016/j.jmgm.2020.107664 Journal of Molecular Graphics and Modelling, v. 100. 1873-4243 1093-3263 http://hdl.handle.net/11449/199164 10.1016/j.jmgm.2020.107664 2-s2.0-85088627740 |
url |
http://dx.doi.org/10.1016/j.jmgm.2020.107664 http://hdl.handle.net/11449/199164 |
identifier_str_mv |
Journal of Molecular Graphics and Modelling, v. 100. 1873-4243 1093-3263 10.1016/j.jmgm.2020.107664 2-s2.0-85088627740 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Molecular Graphics and Modelling |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808129185585037312 |