Configurational entropy in generalized lattice-gas models

Autores
Ramirez Pastor, Antonio Jose; Romá, Federico José; Riccardo, Jose Luis
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this review, we present our recent results concerning accurate calculations of configurational entropy in generalized lattice-gas models. The calculations are based on the use of the thermodynamic integration method. Different applications (or systems) have been considered. Namely, systems in presence of (i) anisotropy, (ii) energetic heterogeneity, (iii) geometric heterogeneity, and (iv) multisite-occupancy adsorption. Total energy is calculated by means of the Monte Carlo simulation. Then the entropy is obtained by using thermodynamic integration starting at a known reference state. In case (iv), the method relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to obtain the entropy in a given state of the system of interest. A rich variety of behaviors is found and analyzed in the context of the lattice-gas theory.
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Materia
CONFIGURATIONAL ENTROPY
HETEROGENEOUS SURFACES
LATTICE-GAS THEORY
MONTE CARLO SIMULATION
MULTISITE OCCUPANCY
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:11336/130658
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Configurational entropy in generalized lattice-gas modelsRamirez Pastor, Antonio JoseRomá, Federico JoséRiccardo, Jose LuisCONFIGURATIONAL ENTROPYHETEROGENEOUS SURFACESLATTICE-GAS THEORYMONTE CARLO SIMULATIONMULTISITE OCCUPANCYhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this review, we present our recent results concerning accurate calculations of configurational entropy in generalized lattice-gas models. The calculations are based on the use of the thermodynamic integration method. Different applications (or systems) have been considered. Namely, systems in presence of (i) anisotropy, (ii) energetic heterogeneity, (iii) geometric heterogeneity, and (iv) multisite-occupancy adsorption. Total energy is calculated by means of the Monte Carlo simulation. Then the entropy is obtained by using thermodynamic integration starting at a known reference state. In case (iv), the method relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to obtain the entropy in a given state of the system of interest. A rich variety of behaviors is found and analyzed in the context of the lattice-gas theory.Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaWorld Scientific2009-09info: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/11336/130658Ramirez Pastor, Antonio Jose; Romá, Federico José; Riccardo, Jose Luis; Configurational entropy in generalized lattice-gas models; World Scientific; International Journal of Modern Physics B; 23; 22; 9-2009; 4589-46270217-9792CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1142/S0217979209053308info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/10.1142/S0217979209053308info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:38:26Zoai:ri.conicet.gov.ar:11336/130658instacron: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 10:38:27.255CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Configurational entropy in generalized lattice-gas models
title Configurational entropy in generalized lattice-gas models
spellingShingle Configurational entropy in generalized lattice-gas models
Ramirez Pastor, Antonio Jose
CONFIGURATIONAL ENTROPY
HETEROGENEOUS SURFACES
LATTICE-GAS THEORY
MONTE CARLO SIMULATION
MULTISITE OCCUPANCY
title_short Configurational entropy in generalized lattice-gas models
title_full Configurational entropy in generalized lattice-gas models
title_fullStr Configurational entropy in generalized lattice-gas models
title_full_unstemmed Configurational entropy in generalized lattice-gas models
title_sort Configurational entropy in generalized lattice-gas models
dc.creator.none.fl_str_mv Ramirez Pastor, Antonio Jose
Romá, Federico José
Riccardo, Jose Luis
author Ramirez Pastor, Antonio Jose
author_facet Ramirez Pastor, Antonio Jose
Romá, Federico José
Riccardo, Jose Luis
author_role author
author2 Romá, Federico José
Riccardo, Jose Luis
author2_role author
author
dc.subject.none.fl_str_mv CONFIGURATIONAL ENTROPY
HETEROGENEOUS SURFACES
LATTICE-GAS THEORY
MONTE CARLO SIMULATION
MULTISITE OCCUPANCY
topic CONFIGURATIONAL ENTROPY
HETEROGENEOUS SURFACES
LATTICE-GAS THEORY
MONTE CARLO SIMULATION
MULTISITE OCCUPANCY
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 review, we present our recent results concerning accurate calculations of configurational entropy in generalized lattice-gas models. The calculations are based on the use of the thermodynamic integration method. Different applications (or systems) have been considered. Namely, systems in presence of (i) anisotropy, (ii) energetic heterogeneity, (iii) geometric heterogeneity, and (iv) multisite-occupancy adsorption. Total energy is calculated by means of the Monte Carlo simulation. Then the entropy is obtained by using thermodynamic integration starting at a known reference state. In case (iv), the method relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to obtain the entropy in a given state of the system of interest. A rich variety of behaviors is found and analyzed in the context of the lattice-gas theory.
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
description In this review, we present our recent results concerning accurate calculations of configurational entropy in generalized lattice-gas models. The calculations are based on the use of the thermodynamic integration method. Different applications (or systems) have been considered. Namely, systems in presence of (i) anisotropy, (ii) energetic heterogeneity, (iii) geometric heterogeneity, and (iv) multisite-occupancy adsorption. Total energy is calculated by means of the Monte Carlo simulation. Then the entropy is obtained by using thermodynamic integration starting at a known reference state. In case (iv), the method relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to obtain the entropy in a given state of the system of interest. A rich variety of behaviors is found and analyzed in the context of the lattice-gas theory.
publishDate 2009
dc.date.none.fl_str_mv 2009-09
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/11336/130658
Ramirez Pastor, Antonio Jose; Romá, Federico José; Riccardo, Jose Luis; Configurational entropy in generalized lattice-gas models; World Scientific; International Journal of Modern Physics B; 23; 22; 9-2009; 4589-4627
0217-9792
CONICET Digital
CONICET
url http://hdl.handle.net/11336/130658
identifier_str_mv Ramirez Pastor, Antonio Jose; Romá, Federico José; Riccardo, Jose Luis; Configurational entropy in generalized lattice-gas models; World Scientific; International Journal of Modern Physics B; 23; 22; 9-2009; 4589-4627
0217-9792
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1142/S0217979209053308
info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/10.1142/S0217979209053308
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
application/pdf
dc.publisher.none.fl_str_mv World Scientific
publisher.none.fl_str_mv World Scientific
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 13.069144

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