A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems

Autores
Villarreal, Marcos Ariel; Oviedo, Oscar Alejandro; Leiva, Ezequiel Pedro M.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, we report on a systematic analysis to determine the maximum time step allowed in molecular dynamics simulations applied to study metal systems of current interest in nanoscience. Using the velocity Verlet integration scheme, we have found that it is possible to use a 20 fs time step for the simulation of gold nanosystems. This is roughly an order of magnitude greater than the usually employed integration step (2 to 5 fs). We also propose a general criterion to select this maximum time step for other metallic nanosystems, even in the case of bimetallic nanosystems.
Fil: Villarreal, Marcos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Oviedo, Oscar Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
computer simulation
nanostructures
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/268187
Acceder
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spelling A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic SystemsVillarreal, Marcos ArielOviedo, Oscar AlejandroLeiva, Ezequiel Pedro M.computer simulationnanostructureshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In the present work, we report on a systematic analysis to determine the maximum time step allowed in molecular dynamics simulations applied to study metal systems of current interest in nanoscience. Using the velocity Verlet integration scheme, we have found that it is possible to use a 20 fs time step for the simulation of gold nanosystems. This is roughly an order of magnitude greater than the usually employed integration step (2 to 5 fs). We also propose a general criterion to select this maximum time step for other metallic nanosystems, even in the case of bimetallic nanosystems.Fil: Villarreal, Marcos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Oviedo, Oscar Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaAmerican Chemical Society2012-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/268187Villarreal, Marcos Ariel; Oviedo, Oscar Alejandro; Leiva, Ezequiel Pedro M.; A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems; American Chemical Society; Journal of Chemical Theory and Computation; 8; 5; 4-2012; 1744-17491549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ct300069dinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct300069dinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T13:41:08Zoai:ri.conicet.gov.ar:11336/268187instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-12-23 13:41:08.308CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
title A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
spellingShingle A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
Villarreal, Marcos Ariel
computer simulation
nanostructures
title_short A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
title_full A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
title_fullStr A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
title_full_unstemmed A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
title_sort A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems
dc.creator.none.fl_str_mv Villarreal, Marcos Ariel
Oviedo, Oscar Alejandro
Leiva, Ezequiel Pedro M.
author Villarreal, Marcos Ariel
author_facet Villarreal, Marcos Ariel
Oviedo, Oscar Alejandro
Leiva, Ezequiel Pedro M.
author_role author
author2 Oviedo, Oscar Alejandro
Leiva, Ezequiel Pedro M.
author2_role author
author
dc.subject.none.fl_str_mv computer simulation
nanostructures
topic computer simulation
nanostructures
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the present work, we report on a systematic analysis to determine the maximum time step allowed in molecular dynamics simulations applied to study metal systems of current interest in nanoscience. Using the velocity Verlet integration scheme, we have found that it is possible to use a 20 fs time step for the simulation of gold nanosystems. This is roughly an order of magnitude greater than the usually employed integration step (2 to 5 fs). We also propose a general criterion to select this maximum time step for other metallic nanosystems, even in the case of bimetallic nanosystems.
Fil: Villarreal, Marcos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Oviedo, Oscar Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description In the present work, we report on a systematic analysis to determine the maximum time step allowed in molecular dynamics simulations applied to study metal systems of current interest in nanoscience. Using the velocity Verlet integration scheme, we have found that it is possible to use a 20 fs time step for the simulation of gold nanosystems. This is roughly an order of magnitude greater than the usually employed integration step (2 to 5 fs). We also propose a general criterion to select this maximum time step for other metallic nanosystems, even in the case of bimetallic nanosystems.
publishDate 2012
dc.date.none.fl_str_mv 2012-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/268187
Villarreal, Marcos Ariel; Oviedo, Oscar Alejandro; Leiva, Ezequiel Pedro M.; A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems; American Chemical Society; Journal of Chemical Theory and Computation; 8; 5; 4-2012; 1744-1749
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/268187
identifier_str_mv Villarreal, Marcos Ariel; Oviedo, Oscar Alejandro; Leiva, Ezequiel Pedro M.; A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems; American Chemical Society; Journal of Chemical Theory and Computation; 8; 5; 4-2012; 1744-1749
1549-9618
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ct300069d
info:eu-repo/semantics/altIdentifier/doi/10.1021/ct300069d
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.952241

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