Spinodals and critical point using short-time dynamics for a simple model of liquid

Autores
Loscar, Ernesto Selim; Ferrara, Carlos Gaston; Grigera, Tomas Sebastian
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have applied the short-time dynamics method to the gas-liquid transition to detect the supercooled gas instability (gas spinodal) and the superheated liquid instability (liquid spinodal). Using Monte Carlo simulation, we have obtained the two spinodals for a wide range of pressure in sub-critical and critical conditions and estimated the critical temperature and pressure. Our method is faster than previous approaches and allows studying spinodals without needing equilibration of the system in the metastable region. It is thus free of the extrapolation problems present in other methods, and in principle could be applied to systems such as glass-forming liquids, where equilibration is very difficult even far from the spinodal. We have also done molecular dynamics simulations, where we find the method again able to detect the both spinodals. Our results are compared with different previous results in the literature and show a good agreement.
Fil: Loscar, Ernesto Selim. 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 Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Ferrara, Carlos Gaston. 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 Arturo Jauretche; Argentina
Fil: Grigera, Tomas Sebastian. 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 Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Materia
Liquid Thermodynamics
Spinodal
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:11336/48175
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Spinodals and critical point using short-time dynamics for a simple model of liquidLoscar, Ernesto SelimFerrara, Carlos GastonGrigera, Tomas SebastianLiquid ThermodynamicsSpinodalhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have applied the short-time dynamics method to the gas-liquid transition to detect the supercooled gas instability (gas spinodal) and the superheated liquid instability (liquid spinodal). Using Monte Carlo simulation, we have obtained the two spinodals for a wide range of pressure in sub-critical and critical conditions and estimated the critical temperature and pressure. Our method is faster than previous approaches and allows studying spinodals without needing equilibration of the system in the metastable region. It is thus free of the extrapolation problems present in other methods, and in principle could be applied to systems such as glass-forming liquids, where equilibration is very difficult even far from the spinodal. We have also done molecular dynamics simulations, where we find the method again able to detect the both spinodals. Our results are compared with different previous results in the literature and show a good agreement.Fil: Loscar, Ernesto Selim. 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 Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Ferrara, Carlos Gaston. 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 Arturo Jauretche; ArgentinaFil: Grigera, Tomas Sebastian. 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 Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaAmerican Institute of Physics2016-04info: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/11336/48175Loscar, Ernesto Selim; Ferrara, Carlos Gaston; Grigera, Tomas Sebastian; Spinodals and critical point using short-time dynamics for a simple model of liquid; American Institute of Physics; Journal of Chemical Physics; 144; 13; 4-2016; 134501-1345010021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4944926info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4944926info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:32:37Zoai:ri.conicet.gov.ar:11336/48175instacron: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:34982025-09-29 09:32:37.415CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Spinodals and critical point using short-time dynamics for a simple model of liquid
title Spinodals and critical point using short-time dynamics for a simple model of liquid
spellingShingle Spinodals and critical point using short-time dynamics for a simple model of liquid
Loscar, Ernesto Selim
Liquid Thermodynamics
Spinodal
title_short Spinodals and critical point using short-time dynamics for a simple model of liquid
title_full Spinodals and critical point using short-time dynamics for a simple model of liquid
title_fullStr Spinodals and critical point using short-time dynamics for a simple model of liquid
title_full_unstemmed Spinodals and critical point using short-time dynamics for a simple model of liquid
title_sort Spinodals and critical point using short-time dynamics for a simple model of liquid
dc.creator.none.fl_str_mv Loscar, Ernesto Selim
Ferrara, Carlos Gaston
Grigera, Tomas Sebastian
author Loscar, Ernesto Selim
author_facet Loscar, Ernesto Selim
Ferrara, Carlos Gaston
Grigera, Tomas Sebastian
author_role author
author2 Ferrara, Carlos Gaston
Grigera, Tomas Sebastian
author2_role author
author
dc.subject.none.fl_str_mv Liquid Thermodynamics
Spinodal
topic Liquid Thermodynamics
Spinodal
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have applied the short-time dynamics method to the gas-liquid transition to detect the supercooled gas instability (gas spinodal) and the superheated liquid instability (liquid spinodal). Using Monte Carlo simulation, we have obtained the two spinodals for a wide range of pressure in sub-critical and critical conditions and estimated the critical temperature and pressure. Our method is faster than previous approaches and allows studying spinodals without needing equilibration of the system in the metastable region. It is thus free of the extrapolation problems present in other methods, and in principle could be applied to systems such as glass-forming liquids, where equilibration is very difficult even far from the spinodal. We have also done molecular dynamics simulations, where we find the method again able to detect the both spinodals. Our results are compared with different previous results in the literature and show a good agreement.
Fil: Loscar, Ernesto Selim. 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 Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Ferrara, Carlos Gaston. 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 Arturo Jauretche; Argentina
Fil: Grigera, Tomas Sebastian. 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 Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
description We have applied the short-time dynamics method to the gas-liquid transition to detect the supercooled gas instability (gas spinodal) and the superheated liquid instability (liquid spinodal). Using Monte Carlo simulation, we have obtained the two spinodals for a wide range of pressure in sub-critical and critical conditions and estimated the critical temperature and pressure. Our method is faster than previous approaches and allows studying spinodals without needing equilibration of the system in the metastable region. It is thus free of the extrapolation problems present in other methods, and in principle could be applied to systems such as glass-forming liquids, where equilibration is very difficult even far from the spinodal. We have also done molecular dynamics simulations, where we find the method again able to detect the both spinodals. Our results are compared with different previous results in the literature and show a good agreement.
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/11336/48175
Loscar, Ernesto Selim; Ferrara, Carlos Gaston; Grigera, Tomas Sebastian; Spinodals and critical point using short-time dynamics for a simple model of liquid; American Institute of Physics; Journal of Chemical Physics; 144; 13; 4-2016; 134501-134501
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48175
identifier_str_mv Loscar, Ernesto Selim; Ferrara, Carlos Gaston; Grigera, Tomas Sebastian; Spinodals and critical point using short-time dynamics for a simple model of liquid; American Institute of Physics; Journal of Chemical Physics; 144; 13; 4-2016; 134501-134501
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4944926
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4944926
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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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