Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice

Autores
Di Prinzio, Carlos Leonardo; Pereyra, Rodolfo Guillermo
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper, molecular dynamics simulations (MDS) of 〈1010〉/ψ symmetric tilt ice grain boundaries are presented. The MDS were carried out using the GROMACS v4.5.5 program, and the water molecules were described using the TIP5P-Ew model. The grain boundary energies, γgb, relative to those of the surface free energies, γs, were obtained as a function of the misorientation angle Ψ, and compared with the γgb/γs values experimentally obtained. The results show a good correspondence between the experimental and simulated γgb/γs values. The planar density of coincidence sites at the grain boundary planes, Γ, was obtained as a function of ψ. The Γ values were compared with the simulated values and a relation between the minimum of the simulated γgb/γs values and the maximum of the Γ values was observed, suggesting that the CSL theory is a good starting point to detect low energy ice GBs.
Fil: Di Prinzio, Carlos Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; Argentina
Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; Argentina
Materia
GRAIN BOUNDARY
GRAIN BOUNDARY ENERGY
GROMACS
ICE
STRUCTURE
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:11336/185936
Acceder
id CONICETDig_741056cfb64ac1e3ffd7ceab72568034
oai_identifier_str oai:ri.conicet.gov.ar:11336/185936
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in iceDi Prinzio, Carlos LeonardoPereyra, Rodolfo GuillermoGRAIN BOUNDARYGRAIN BOUNDARY ENERGYGROMACSICESTRUCTUREhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this paper, molecular dynamics simulations (MDS) of 〈1010〉/ψ symmetric tilt ice grain boundaries are presented. The MDS were carried out using the GROMACS v4.5.5 program, and the water molecules were described using the TIP5P-Ew model. The grain boundary energies, γgb, relative to those of the surface free energies, γs, were obtained as a function of the misorientation angle Ψ, and compared with the γgb/γs values experimentally obtained. The results show a good correspondence between the experimental and simulated γgb/γs values. The planar density of coincidence sites at the grain boundary planes, Γ, was obtained as a function of ψ. The Γ values were compared with the simulated values and a relation between the minimum of the simulated γgb/γs values and the maximum of the Γ values was observed, suggesting that the CSL theory is a good starting point to detect low energy ice GBs.Fil: Di Prinzio, Carlos Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; ArgentinaFil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; ArgentinaIOP Publishing2016-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/185936Di Prinzio, Carlos Leonardo; Pereyra, Rodolfo Guillermo; Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice; IOP Publishing; Modelling And Simulation In Materials Science And Engineering; 24; 4; 4-2016; 1-100965-03931361-651XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0965-0393/24/4/045015info:eu-repo/semantics/altIdentifier/doi/10.1088/0965-0393/24/4/045015info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:41:27Zoai:ri.conicet.gov.ar:11336/185936instacron: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:34982025-10-15 14:41:27.4CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
title Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
spellingShingle Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
Di Prinzio, Carlos Leonardo
GRAIN BOUNDARY
GRAIN BOUNDARY ENERGY
GROMACS
ICE
STRUCTURE
title_short Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
title_full Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
title_fullStr Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
title_full_unstemmed Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
title_sort Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice
dc.creator.none.fl_str_mv Di Prinzio, Carlos Leonardo
Pereyra, Rodolfo Guillermo
author Di Prinzio, Carlos Leonardo
author_facet Di Prinzio, Carlos Leonardo
Pereyra, Rodolfo Guillermo
author_role author
author2 Pereyra, Rodolfo Guillermo
author2_role author
dc.subject.none.fl_str_mv GRAIN BOUNDARY
GRAIN BOUNDARY ENERGY
GROMACS
ICE
STRUCTURE
topic GRAIN BOUNDARY
GRAIN BOUNDARY ENERGY
GROMACS
ICE
STRUCTURE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this paper, molecular dynamics simulations (MDS) of 〈1010〉/ψ symmetric tilt ice grain boundaries are presented. The MDS were carried out using the GROMACS v4.5.5 program, and the water molecules were described using the TIP5P-Ew model. The grain boundary energies, γgb, relative to those of the surface free energies, γs, were obtained as a function of the misorientation angle Ψ, and compared with the γgb/γs values experimentally obtained. The results show a good correspondence between the experimental and simulated γgb/γs values. The planar density of coincidence sites at the grain boundary planes, Γ, was obtained as a function of ψ. The Γ values were compared with the simulated values and a relation between the minimum of the simulated γgb/γs values and the maximum of the Γ values was observed, suggesting that the CSL theory is a good starting point to detect low energy ice GBs.
Fil: Di Prinzio, Carlos Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; Argentina
Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; Argentina
description In this paper, molecular dynamics simulations (MDS) of 〈1010〉/ψ symmetric tilt ice grain boundaries are presented. The MDS were carried out using the GROMACS v4.5.5 program, and the water molecules were described using the TIP5P-Ew model. The grain boundary energies, γgb, relative to those of the surface free energies, γs, were obtained as a function of the misorientation angle Ψ, and compared with the γgb/γs values experimentally obtained. The results show a good correspondence between the experimental and simulated γgb/γs values. The planar density of coincidence sites at the grain boundary planes, Γ, was obtained as a function of ψ. The Γ values were compared with the simulated values and a relation between the minimum of the simulated γgb/γs values and the maximum of the Γ values was observed, suggesting that the CSL theory is a good starting point to detect low energy ice GBs.
publishDate 2016
dc.date.none.fl_str_mv 2016-04
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/11336/185936
Di Prinzio, Carlos Leonardo; Pereyra, Rodolfo Guillermo; Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice; IOP Publishing; Modelling And Simulation In Materials Science And Engineering; 24; 4; 4-2016; 1-10
0965-0393
1361-651X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/185936
identifier_str_mv Di Prinzio, Carlos Leonardo; Pereyra, Rodolfo Guillermo; Molecular dynamics simulations of 〈1010〉/ψ tilt grain boundaries in ice; IOP Publishing; Modelling And Simulation In Materials Science And Engineering; 24; 4; 4-2016; 1-10
0965-0393
1361-651X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0965-0393/24/4/045015
info:eu-repo/semantics/altIdentifier/doi/10.1088/0965-0393/24/4/045015
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
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.22299

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