Boundary conditions and the residual entropy of ice systems

Autores
Ferreyra, María Victoria; Grigera, Santiago Andrés
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we address the classical statistical mechanical problem of calculating the residual entropy of ice models. The numerical work found in the literature is usually based on extrapolating to infinite-size results obtained for finite-size systems with periodic boundary conditions. In this work we investigate how boundary conditions affect the calculation of the residual entropy for square, cubic, and hexagonal lattices using periodic, antiperiodic, and open boundary conditions. We show that periodic boundary conditions lead to noticeable oscillations in the entropy as a function of lattice size, and we calculate in open finite systems the contribution to the entropy from the open boundary. For our calculations we introduce a variation on multicanonical simulation methods that directly calculate the number of states in the ground state without the need of a Hamiltonian.
Fil: Ferreyra, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Pampa; Argentina
Fil: Grigera, Santiago Andrés. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Materia
FRUSTRATED SYSTEMS
ICE MODELS
RESIDUAL ENTROPY
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:11336/87908
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Boundary conditions and the residual entropy of ice systemsFerreyra, María VictoriaGrigera, Santiago AndrésFRUSTRATED SYSTEMSICE MODELSRESIDUAL ENTROPYhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work we address the classical statistical mechanical problem of calculating the residual entropy of ice models. The numerical work found in the literature is usually based on extrapolating to infinite-size results obtained for finite-size systems with periodic boundary conditions. In this work we investigate how boundary conditions affect the calculation of the residual entropy for square, cubic, and hexagonal lattices using periodic, antiperiodic, and open boundary conditions. We show that periodic boundary conditions lead to noticeable oscillations in the entropy as a function of lattice size, and we calculate in open finite systems the contribution to the entropy from the open boundary. For our calculations we introduce a variation on multicanonical simulation methods that directly calculate the number of states in the ground state without the need of a Hamiltonian.Fil: Ferreyra, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Pampa; ArgentinaFil: Grigera, Santiago Andrés. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaAmerican Physical Society2018-10info: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/11336/87908Ferreyra, María Victoria; Grigera, Santiago Andrés; Boundary conditions and the residual entropy of ice systems; American Physical Society; Physical Review E: Statistical, Nonlinear and Soft Matter Physics; 98; 4; 10-20182470-0045CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.aps.org/doi/10.1103/PhysRevE.98.042146info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.98.042146info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:20:57Zoai:ri.conicet.gov.ar:11336/87908instacron: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 14:20:58.079CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Boundary conditions and the residual entropy of ice systems
title Boundary conditions and the residual entropy of ice systems
spellingShingle Boundary conditions and the residual entropy of ice systems
Ferreyra, María Victoria
FRUSTRATED SYSTEMS
ICE MODELS
RESIDUAL ENTROPY
title_short Boundary conditions and the residual entropy of ice systems
title_full Boundary conditions and the residual entropy of ice systems
title_fullStr Boundary conditions and the residual entropy of ice systems
title_full_unstemmed Boundary conditions and the residual entropy of ice systems
title_sort Boundary conditions and the residual entropy of ice systems
dc.creator.none.fl_str_mv Ferreyra, María Victoria
Grigera, Santiago Andrés
author Ferreyra, María Victoria
author_facet Ferreyra, María Victoria
Grigera, Santiago Andrés
author_role author
author2 Grigera, Santiago Andrés
author2_role author
dc.subject.none.fl_str_mv FRUSTRATED SYSTEMS
ICE MODELS
RESIDUAL ENTROPY
topic FRUSTRATED SYSTEMS
ICE MODELS
RESIDUAL ENTROPY
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 work we address the classical statistical mechanical problem of calculating the residual entropy of ice models. The numerical work found in the literature is usually based on extrapolating to infinite-size results obtained for finite-size systems with periodic boundary conditions. In this work we investigate how boundary conditions affect the calculation of the residual entropy for square, cubic, and hexagonal lattices using periodic, antiperiodic, and open boundary conditions. We show that periodic boundary conditions lead to noticeable oscillations in the entropy as a function of lattice size, and we calculate in open finite systems the contribution to the entropy from the open boundary. For our calculations we introduce a variation on multicanonical simulation methods that directly calculate the number of states in the ground state without the need of a Hamiltonian.
Fil: Ferreyra, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Pampa; Argentina
Fil: Grigera, Santiago Andrés. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
description In this work we address the classical statistical mechanical problem of calculating the residual entropy of ice models. The numerical work found in the literature is usually based on extrapolating to infinite-size results obtained for finite-size systems with periodic boundary conditions. In this work we investigate how boundary conditions affect the calculation of the residual entropy for square, cubic, and hexagonal lattices using periodic, antiperiodic, and open boundary conditions. We show that periodic boundary conditions lead to noticeable oscillations in the entropy as a function of lattice size, and we calculate in open finite systems the contribution to the entropy from the open boundary. For our calculations we introduce a variation on multicanonical simulation methods that directly calculate the number of states in the ground state without the need of a Hamiltonian.
publishDate 2018
dc.date.none.fl_str_mv 2018-10
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/11336/87908
Ferreyra, María Victoria; Grigera, Santiago Andrés; Boundary conditions and the residual entropy of ice systems; American Physical Society; Physical Review E: Statistical, Nonlinear and Soft Matter Physics; 98; 4; 10-2018
2470-0045
CONICET Digital
CONICET
url http://hdl.handle.net/11336/87908
identifier_str_mv Ferreyra, María Victoria; Grigera, Santiago Andrés; Boundary conditions and the residual entropy of ice systems; American Physical Society; Physical Review E: Statistical, Nonlinear and Soft Matter Physics; 98; 4; 10-2018
2470-0045
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://link.aps.org/doi/10.1103/PhysRevE.98.042146
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.98.042146
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 American Physical Society
publisher.none.fl_str_mv American Physical 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 13.22299

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