Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations

Autores
Dos Santos Mendez, Gonzalo Joaquín; Linares, Daniel Humberto; Ramirez Pastor, Antonio Jose
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The phase behaviour of aligned rigid rods of length k (k-mers) adsorbed on two-dimensional square lattices has been studied by Monte Carlo (MC) simulations and histogram reweighting technique. The k-mers, containing k identical units (each one occupying a lattice site) were deposited along one of the directions of the lattice. In addition, attractive lateral interactions were considered. The methodology was applied, particularly, to the study of the critical point of the condensation transition occurring in the system. The process was monitored by following the fourth order Binder cumulant as a function of temperature for different lattice sizes. The results, obtained for k ranging from 2 to 7, show that: (i) the transition coverage exhibits a decreasing behaviour when it is plotted as a function of the k-mer size and (ii) the transition temperature, Tc, exhibits a power law dependence on k, Tc∼k0,4, shifting to higher values as k increases. Comparisons with an analytical model based on a generalization of the Bragg–Williams approximation (BWA) were performed in order to support the simulation technique. A significant qualitative agreement was obtained between BWA and MC results.
Fil: Dos Santos Mendez, Gonzalo Joaquín. 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 Fisico Matemáticas y Naturales; Argentina
Fil: Linares, Daniel Humberto. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
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 Fisico Matemáticas y Naturales; Argentina
Materia
ADSORPTION
MONTE CARLO METHODS
MULTISITE-OCCUPANCY
PHASE TRANSITIONS
STATISTICAL MECHANICS OF MODEL SYSTEMS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/86501
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/86501
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulationsDos Santos Mendez, Gonzalo JoaquínLinares, Daniel HumbertoRamirez Pastor, Antonio JoseADSORPTIONMONTE CARLO METHODSMULTISITE-OCCUPANCYPHASE TRANSITIONSSTATISTICAL MECHANICS OF MODEL SYSTEMShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The phase behaviour of aligned rigid rods of length k (k-mers) adsorbed on two-dimensional square lattices has been studied by Monte Carlo (MC) simulations and histogram reweighting technique. The k-mers, containing k identical units (each one occupying a lattice site) were deposited along one of the directions of the lattice. In addition, attractive lateral interactions were considered. The methodology was applied, particularly, to the study of the critical point of the condensation transition occurring in the system. The process was monitored by following the fourth order Binder cumulant as a function of temperature for different lattice sizes. The results, obtained for k ranging from 2 to 7, show that: (i) the transition coverage exhibits a decreasing behaviour when it is plotted as a function of the k-mer size and (ii) the transition temperature, Tc, exhibits a power law dependence on k, Tc∼k0,4, shifting to higher values as k increases. Comparisons with an analytical model based on a generalization of the Bragg–Williams approximation (BWA) were performed in order to support the simulation technique. A significant qualitative agreement was obtained between BWA and MC results.Fil: Dos Santos Mendez, Gonzalo Joaquín. 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 Fisico Matemáticas y Naturales; ArgentinaFil: Linares, Daniel Humberto. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; ArgentinaFil: 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 Fisico Matemáticas y Naturales; ArgentinaElsevier Science2018-04info: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/11336/86501Dos Santos Mendez, Gonzalo Joaquín; Linares, Daniel Humberto; Ramirez Pastor, Antonio Jose; Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations; Elsevier Science; Physica A: Statistical Mechanics and its Applications; 495; 4-2018; 81-930378-4371CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378437117313080info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physa.2017.12.065info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:42:22Zoai:ri.conicet.gov.ar:11336/86501instacron: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 15:42:23.084CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
title Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
spellingShingle Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
Dos Santos Mendez, Gonzalo Joaquín
ADSORPTION
MONTE CARLO METHODS
MULTISITE-OCCUPANCY
PHASE TRANSITIONS
STATISTICAL MECHANICS OF MODEL SYSTEMS
title_short Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
title_full Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
title_fullStr Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
title_full_unstemmed Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
title_sort Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations
dc.creator.none.fl_str_mv Dos Santos Mendez, Gonzalo Joaquín
Linares, Daniel Humberto
Ramirez Pastor, Antonio Jose
author Dos Santos Mendez, Gonzalo Joaquín
author_facet Dos Santos Mendez, Gonzalo Joaquín
Linares, Daniel Humberto
Ramirez Pastor, Antonio Jose
author_role author
author2 Linares, Daniel Humberto
Ramirez Pastor, Antonio Jose
author2_role author
author
dc.subject.none.fl_str_mv ADSORPTION
MONTE CARLO METHODS
MULTISITE-OCCUPANCY
PHASE TRANSITIONS
STATISTICAL MECHANICS OF MODEL SYSTEMS
topic ADSORPTION
MONTE CARLO METHODS
MULTISITE-OCCUPANCY
PHASE TRANSITIONS
STATISTICAL MECHANICS OF MODEL SYSTEMS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The phase behaviour of aligned rigid rods of length k (k-mers) adsorbed on two-dimensional square lattices has been studied by Monte Carlo (MC) simulations and histogram reweighting technique. The k-mers, containing k identical units (each one occupying a lattice site) were deposited along one of the directions of the lattice. In addition, attractive lateral interactions were considered. The methodology was applied, particularly, to the study of the critical point of the condensation transition occurring in the system. The process was monitored by following the fourth order Binder cumulant as a function of temperature for different lattice sizes. The results, obtained for k ranging from 2 to 7, show that: (i) the transition coverage exhibits a decreasing behaviour when it is plotted as a function of the k-mer size and (ii) the transition temperature, Tc, exhibits a power law dependence on k, Tc∼k0,4, shifting to higher values as k increases. Comparisons with an analytical model based on a generalization of the Bragg–Williams approximation (BWA) were performed in order to support the simulation technique. A significant qualitative agreement was obtained between BWA and MC results.
Fil: Dos Santos Mendez, Gonzalo Joaquín. 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 Fisico Matemáticas y Naturales; Argentina
Fil: Linares, Daniel Humberto. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
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 Fisico Matemáticas y Naturales; Argentina
description The phase behaviour of aligned rigid rods of length k (k-mers) adsorbed on two-dimensional square lattices has been studied by Monte Carlo (MC) simulations and histogram reweighting technique. The k-mers, containing k identical units (each one occupying a lattice site) were deposited along one of the directions of the lattice. In addition, attractive lateral interactions were considered. The methodology was applied, particularly, to the study of the critical point of the condensation transition occurring in the system. The process was monitored by following the fourth order Binder cumulant as a function of temperature for different lattice sizes. The results, obtained for k ranging from 2 to 7, show that: (i) the transition coverage exhibits a decreasing behaviour when it is plotted as a function of the k-mer size and (ii) the transition temperature, Tc, exhibits a power law dependence on k, Tc∼k0,4, shifting to higher values as k increases. Comparisons with an analytical model based on a generalization of the Bragg–Williams approximation (BWA) were performed in order to support the simulation technique. A significant qualitative agreement was obtained between BWA and MC results.
publishDate 2018
dc.date.none.fl_str_mv 2018-04
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/11336/86501
Dos Santos Mendez, Gonzalo Joaquín; Linares, Daniel Humberto; Ramirez Pastor, Antonio Jose; Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations; Elsevier Science; Physica A: Statistical Mechanics and its Applications; 495; 4-2018; 81-93
0378-4371
CONICET Digital
CONICET
url http://hdl.handle.net/11336/86501
identifier_str_mv Dos Santos Mendez, Gonzalo Joaquín; Linares, Daniel Humberto; Ramirez Pastor, Antonio Jose; Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations; Elsevier Science; Physica A: Statistical Mechanics and its Applications; 495; 4-2018; 81-93
0378-4371
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://www.sciencedirect.com/science/article/pii/S0378437117313080
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physa.2017.12.065
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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