Monte Carlo simulations in the unconstrained ensemble

The unconstrained ensemble describes completely open systems whose control parameters are chemical potential, pressure, and temperature. For macroscopic systems with short-range interactions, thermodynamics prevents the simultaneous use of these intensive variables as control parameters, because the...

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Detalles Bibliográficos
Autores: Latella, Ivan, Campa, Alessandro, Casetti, L., Di Cintio, Pierfrancesco, Rubí Capaceti, José Miguel, Ruffo, S.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/178684
Acceso en línea:https://hdl.handle.net/2445/178684
Access Level:acceso abierto
Palabra clave:Mètode de Montecarlo
Partícules (Matèria)
Estadística matemàtica
Monte Carlo method
Particles
Mathematical statistics
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spelling Monte Carlo simulations in the unconstrained ensembleLatella, IvanCampa, AlessandroCasetti, L.Di Cintio, PierfrancescoRubí Capaceti, José MiguelRuffo, S.Mètode de MontecarloPartícules (Matèria)Estadística matemàticaMonte Carlo methodParticlesMathematical statisticsThe unconstrained ensemble describes completely open systems whose control parameters are chemical potential, pressure, and temperature. For macroscopic systems with short-range interactions, thermodynamics prevents the simultaneous use of these intensive variables as control parameters, because they are not independent and cannot account for the system size. When the range of the interactions is comparable with the size of the system, however, these variables are not truly intensive and may become independent, so equilibrium states defined by the values of these parameters may exist. Here, we derive a Monte Carlo algorithm for the unconstrained ensemble and show that simulations can be performed using chemical potential, pressure, and temperature as control parameters. We illustrate the algorithm by applying it to physical systems where either the system has long-range interactions or is confined by external conditions. The method opens up an avenue for the simulation of completely open systems exchanging heat, work, and matter with the environment.American Physical Society2021202120212021info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion5 p.application/pdfhttps://hdl.handle.net/2445/178684Articles publicats en revistes (Física de la Matèria Condensada)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1103/PhysRevE.103.L061303Physical Review e, 2021, vol. 103, num. 6, p. L061303https://doi.org/10.1103/PhysRevE.103.L061303info:eu-repo/grantAgreement/EC/H2020/892718(c) American Physical Society, 2021info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1786842026-05-29T05:05:01Z
dc.title.none.fl_str_mv Monte Carlo simulations in the unconstrained ensemble
title Monte Carlo simulations in the unconstrained ensemble
spellingShingle Monte Carlo simulations in the unconstrained ensemble
Latella, Ivan
Mètode de Montecarlo
Partícules (Matèria)
Estadística matemàtica
Monte Carlo method
Particles
Mathematical statistics
title_short Monte Carlo simulations in the unconstrained ensemble
title_full Monte Carlo simulations in the unconstrained ensemble
title_fullStr Monte Carlo simulations in the unconstrained ensemble
title_full_unstemmed Monte Carlo simulations in the unconstrained ensemble
title_sort Monte Carlo simulations in the unconstrained ensemble
dc.creator.none.fl_str_mv Latella, Ivan
Campa, Alessandro
Casetti, L.
Di Cintio, Pierfrancesco
Rubí Capaceti, José Miguel
Ruffo, S.
author Latella, Ivan
author_facet Latella, Ivan
Campa, Alessandro
Casetti, L.
Di Cintio, Pierfrancesco
Rubí Capaceti, José Miguel
Ruffo, S.
author_role author
author2 Campa, Alessandro
Casetti, L.
Di Cintio, Pierfrancesco
Rubí Capaceti, José Miguel
Ruffo, S.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Mètode de Montecarlo
Partícules (Matèria)
Estadística matemàtica
Monte Carlo method
Particles
Mathematical statistics
topic Mètode de Montecarlo
Partícules (Matèria)
Estadística matemàtica
Monte Carlo method
Particles
Mathematical statistics
description The unconstrained ensemble describes completely open systems whose control parameters are chemical potential, pressure, and temperature. For macroscopic systems with short-range interactions, thermodynamics prevents the simultaneous use of these intensive variables as control parameters, because they are not independent and cannot account for the system size. When the range of the interactions is comparable with the size of the system, however, these variables are not truly intensive and may become independent, so equilibrium states defined by the values of these parameters may exist. Here, we derive a Monte Carlo algorithm for the unconstrained ensemble and show that simulations can be performed using chemical potential, pressure, and temperature as control parameters. We illustrate the algorithm by applying it to physical systems where either the system has long-range interactions or is confined by external conditions. The method opens up an avenue for the simulation of completely open systems exchanging heat, work, and matter with the environment.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/178684
url https://hdl.handle.net/2445/178684
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1103/PhysRevE.103.L061303
Physical Review e, 2021, vol. 103, num. 6, p. L061303
https://doi.org/10.1103/PhysRevE.103.L061303
info:eu-repo/grantAgreement/EC/H2020/892718
dc.rights.none.fl_str_mv (c) American Physical Society, 2021
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Physical Society, 2021
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 5 p.
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 Articles publicats en revistes (Física de la Matèria Condensada)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812429

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