Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates

Autores
Paz, Sergio Alexis; Leiva, Ezequiel Pedro M.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A procedure usually applied to construct free energy surfaces for a system at equilibrium is found here useful for obtain information on a non-equilibrium process. The joint probability of observing collective variables from a swarm of irreversible molecular dynamic trajectories is analyzed. This straightforward procedure can supply detailed mechanistic information on the irreversible coalescence of two particles made of 42 Au atoms and 13 Co atoms respectively. A complex mechanistic behavior is unveiled using the analysis proposed. This is performed without the need to compute large databases containing minima and transition rates, as required by master equation methods.
Fil: Paz, Sergio Alexis. 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
Microstate Ocurrence
Non-Equilibrium
Coalescence
Nanoparticles
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:11336/31434
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstatesPaz, Sergio AlexisLeiva, Ezequiel Pedro M.Microstate OcurrenceNon-EquilibriumCoalescenceNanoparticleshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A procedure usually applied to construct free energy surfaces for a system at equilibrium is found here useful for obtain information on a non-equilibrium process. The joint probability of observing collective variables from a swarm of irreversible molecular dynamic trajectories is analyzed. This straightforward procedure can supply detailed mechanistic information on the irreversible coalescence of two particles made of 42 Au atoms and 13 Co atoms respectively. A complex mechanistic behavior is unveiled using the analysis proposed. This is performed without the need to compute large databases containing minima and transition rates, as required by master equation methods.Fil: Paz, Sergio Alexis. 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; ArgentinaElsevier Science2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/31434Leiva, Ezequiel Pedro M.; Paz, Sergio Alexis; Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates; Elsevier Science; Chemical Physics Letters; 595-596; 1-2014; 87-900009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.01.048info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414000578info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:00:30Zoai:ri.conicet.gov.ar:11336/31434instacron: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:34982025-09-03 10:00:30.871CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
title Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
spellingShingle Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
Paz, Sergio Alexis
Microstate Ocurrence
Non-Equilibrium
Coalescence
Nanoparticles
title_short Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
title_full Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
title_fullStr Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
title_full_unstemmed Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
title_sort Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
dc.creator.none.fl_str_mv Paz, Sergio Alexis
Leiva, Ezequiel Pedro M.
author Paz, Sergio Alexis
author_facet Paz, Sergio Alexis
Leiva, Ezequiel Pedro M.
author_role author
author2 Leiva, Ezequiel Pedro M.
author2_role author
dc.subject.none.fl_str_mv Microstate Ocurrence
Non-Equilibrium
Coalescence
Nanoparticles
topic Microstate Ocurrence
Non-Equilibrium
Coalescence
Nanoparticles
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A procedure usually applied to construct free energy surfaces for a system at equilibrium is found here useful for obtain information on a non-equilibrium process. The joint probability of observing collective variables from a swarm of irreversible molecular dynamic trajectories is analyzed. This straightforward procedure can supply detailed mechanistic information on the irreversible coalescence of two particles made of 42 Au atoms and 13 Co atoms respectively. A complex mechanistic behavior is unveiled using the analysis proposed. This is performed without the need to compute large databases containing minima and transition rates, as required by master equation methods.
Fil: Paz, Sergio Alexis. 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 A procedure usually applied to construct free energy surfaces for a system at equilibrium is found here useful for obtain information on a non-equilibrium process. The joint probability of observing collective variables from a swarm of irreversible molecular dynamic trajectories is analyzed. This straightforward procedure can supply detailed mechanistic information on the irreversible coalescence of two particles made of 42 Au atoms and 13 Co atoms respectively. A complex mechanistic behavior is unveiled using the analysis proposed. This is performed without the need to compute large databases containing minima and transition rates, as required by master equation methods.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
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/11336/31434
Leiva, Ezequiel Pedro M.; Paz, Sergio Alexis; Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates; Elsevier Science; Chemical Physics Letters; 595-596; 1-2014; 87-90
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/31434
identifier_str_mv Leiva, Ezequiel Pedro M.; Paz, Sergio Alexis; Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates; Elsevier Science; Chemical Physics Letters; 595-596; 1-2014; 87-90
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.01.048
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414000578
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 12.885934

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