Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes

Detalhes bibliográficos
Autor(a) principal: Brandolt, Ricardo [UNESP]
Data de Publicação: 2020
Outros Autores: Paupitz, Ricardo [UNESP]
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.
id UNSP_2a11713aa45772f33ed7582d676791ef
oai_identifier_str oai:repositorio.unesp.br:11449/199164
network_acronym_str UNSP
network_name_str Repositório Institucional da UNESP
repository_id_str 2946
spelling 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