Configurational Entropy in k -mer Adsorption

Autores
Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The general basis for accurate calculations of k-mer lattice gases' configurational entropy is presented. The method relies on the definition of an artificial Hamiltonian from the system of interest. By Monte Carlo calculation of mean total energy followed by thermodynamic integration from a reference state of the artificial Hamiltonian, the entropy of a state of interest can be obtained for the physical system under consideration. Entropy of interacting dimers (k = 2) and linear trimers (k = 3) on one- and two-dimensional regular lattices are shown. The entropy of bended (L-shaped) trimers is investigated as well. Interesting characteristics of the coverage and temperature dependence of entropy in these systems are displayed and discussed.
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Materia
k-mer Adsorption
Configurational Entropy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/156279
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Configurational Entropy in k -mer AdsorptionRomá, Federico JoséRamirez Pastor, Antonio JoseRiccardo, Jose Luisk-mer AdsorptionConfigurational Entropyhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The general basis for accurate calculations of k-mer lattice gases' configurational entropy is presented. The method relies on the definition of an artificial Hamiltonian from the system of interest. By Monte Carlo calculation of mean total energy followed by thermodynamic integration from a reference state of the artificial Hamiltonian, the entropy of a state of interest can be obtained for the physical system under consideration. Entropy of interacting dimers (k = 2) and linear trimers (k = 3) on one- and two-dimensional regular lattices are shown. The entropy of bended (L-shaped) trimers is investigated as well. Interesting characteristics of the coverage and temperature dependence of entropy in these systems are displayed and discussed.Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaFil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaFil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaAmerican Chemical Society2000-10-31info: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/11336/156279Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis; Configurational Entropy in k -mer Adsorption; American Chemical Society; Langmuir; 16; 24; 31-10-2000; 9406-94090743-74631520-5827CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la000229sinfo:eu-repo/semantics/altIdentifier/doi/10.1021/la000229sinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:07:45Zoai:ri.conicet.gov.ar:11336/156279instacron: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 10:07:45.572CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Configurational Entropy in k -mer Adsorption
title Configurational Entropy in k -mer Adsorption
spellingShingle Configurational Entropy in k -mer Adsorption
Romá, Federico José
k-mer Adsorption
Configurational Entropy
title_short Configurational Entropy in k -mer Adsorption
title_full Configurational Entropy in k -mer Adsorption
title_fullStr Configurational Entropy in k -mer Adsorption
title_full_unstemmed Configurational Entropy in k -mer Adsorption
title_sort Configurational Entropy in k -mer Adsorption
dc.creator.none.fl_str_mv Romá, Federico José
Ramirez Pastor, Antonio Jose
Riccardo, Jose Luis
author Romá, Federico José
author_facet Romá, Federico José
Ramirez Pastor, Antonio Jose
Riccardo, Jose Luis
author_role author
author2 Ramirez Pastor, Antonio Jose
Riccardo, Jose Luis
author2_role author
author
dc.subject.none.fl_str_mv k-mer Adsorption
Configurational Entropy
topic k-mer Adsorption
Configurational Entropy
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The general basis for accurate calculations of k-mer lattice gases' configurational entropy is presented. The method relies on the definition of an artificial Hamiltonian from the system of interest. By Monte Carlo calculation of mean total energy followed by thermodynamic integration from a reference state of the artificial Hamiltonian, the entropy of a state of interest can be obtained for the physical system under consideration. Entropy of interacting dimers (k = 2) and linear trimers (k = 3) on one- and two-dimensional regular lattices are shown. The entropy of bended (L-shaped) trimers is investigated as well. Interesting characteristics of the coverage and temperature dependence of entropy in these systems are displayed and discussed.
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
description The general basis for accurate calculations of k-mer lattice gases' configurational entropy is presented. The method relies on the definition of an artificial Hamiltonian from the system of interest. By Monte Carlo calculation of mean total energy followed by thermodynamic integration from a reference state of the artificial Hamiltonian, the entropy of a state of interest can be obtained for the physical system under consideration. Entropy of interacting dimers (k = 2) and linear trimers (k = 3) on one- and two-dimensional regular lattices are shown. The entropy of bended (L-shaped) trimers is investigated as well. Interesting characteristics of the coverage and temperature dependence of entropy in these systems are displayed and discussed.
publishDate 2000
dc.date.none.fl_str_mv 2000-10-31
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/11336/156279
Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis; Configurational Entropy in k -mer Adsorption; American Chemical Society; Langmuir; 16; 24; 31-10-2000; 9406-9409
0743-7463
1520-5827
CONICET Digital
CONICET
url http://hdl.handle.net/11336/156279
identifier_str_mv Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis; Configurational Entropy in k -mer Adsorption; American Chemical Society; Langmuir; 16; 24; 31-10-2000; 9406-9409
0743-7463
1520-5827
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://pubs.acs.org/doi/10.1021/la000229s
info:eu-repo/semantics/altIdentifier/doi/10.1021/la000229s
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical 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 13.069144

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