One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations

Autores
Torrez Herrera, J. J.; Ranzuglia, G. A.; Manzi, Sergio Javier; Pereyra, Victor Daniel
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The exact expression for the collective diffusion coefficient in one dimension, obtained by Payne and Kreuzer [Phys. Rev. B. 75, 115403 (2007)], is compared with Monte Carlo simulation. Different hopping kinetics are analyzed. For initial- and final-state interaction kinetics no anomalies are observed. However, for the so-called interaction kinetics where both initial- and final-state interactions are involved, it is shown that even when the transition rates satisfy the principle of detail balance, additional constraints are necessary to guarantee the diffusion of particles. These restrictions give rise to a phase diagram that determines the regions where the exact solution of the diffusion coefficient seem to be not physically sound. The Monte Carlo simulation allows us to analyze the mechanism of diffusion in these regions, where in some cases the simulation does not match the exact solution. A possible explanation is presented.
Fil: Torrez Herrera, J. J.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Ranzuglia, G. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Manzi, Sergio Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Pereyra, Victor Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Materia
Diffusion
Monte Carlo
Master Equation
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:11336/14101
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/14101
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculationsTorrez Herrera, J. J.Ranzuglia, G. A.Manzi, Sergio JavierPereyra, Victor DanielDiffusionMonte CarloMaster Equationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The exact expression for the collective diffusion coefficient in one dimension, obtained by Payne and Kreuzer [Phys. Rev. B. 75, 115403 (2007)], is compared with Monte Carlo simulation. Different hopping kinetics are analyzed. For initial- and final-state interaction kinetics no anomalies are observed. However, for the so-called interaction kinetics where both initial- and final-state interactions are involved, it is shown that even when the transition rates satisfy the principle of detail balance, additional constraints are necessary to guarantee the diffusion of particles. These restrictions give rise to a phase diagram that determines the regions where the exact solution of the diffusion coefficient seem to be not physically sound. The Monte Carlo simulation allows us to analyze the mechanism of diffusion in these regions, where in some cases the simulation does not match the exact solution. A possible explanation is presented.Fil: Torrez Herrera, J. J.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Ranzuglia, G. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Manzi, Sergio Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Pereyra, Victor Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaAmerican Physical Society2011-11info: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/11336/14101Torrez Herrera, J. J.; Ranzuglia, G. A.; Manzi, Sergio Javier; Pereyra, Victor Daniel; One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations; American Physical Society; Physical Review E: Statistical Physics, Plasmas, Fluids And Related Interdisciplinary Topics; 84; 5; 11-2011; 511021-5110271063-651Xenginfo:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.051102info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.84.051102info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:00:38Zoai:ri.conicet.gov.ar:11336/14101instacron: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:34982025-10-22 11:00:38.531CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
title One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
spellingShingle One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
Torrez Herrera, J. J.
Diffusion
Monte Carlo
Master Equation
title_short One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
title_full One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
title_fullStr One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
title_full_unstemmed One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
title_sort One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations
dc.creator.none.fl_str_mv Torrez Herrera, J. J.
Ranzuglia, G. A.
Manzi, Sergio Javier
Pereyra, Victor Daniel
author Torrez Herrera, J. J.
author_facet Torrez Herrera, J. J.
Ranzuglia, G. A.
Manzi, Sergio Javier
Pereyra, Victor Daniel
author_role author
author2 Ranzuglia, G. A.
Manzi, Sergio Javier
Pereyra, Victor Daniel
author2_role author
author
author
dc.subject.none.fl_str_mv Diffusion
Monte Carlo
Master Equation
topic Diffusion
Monte Carlo
Master Equation
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 exact expression for the collective diffusion coefficient in one dimension, obtained by Payne and Kreuzer [Phys. Rev. B. 75, 115403 (2007)], is compared with Monte Carlo simulation. Different hopping kinetics are analyzed. For initial- and final-state interaction kinetics no anomalies are observed. However, for the so-called interaction kinetics where both initial- and final-state interactions are involved, it is shown that even when the transition rates satisfy the principle of detail balance, additional constraints are necessary to guarantee the diffusion of particles. These restrictions give rise to a phase diagram that determines the regions where the exact solution of the diffusion coefficient seem to be not physically sound. The Monte Carlo simulation allows us to analyze the mechanism of diffusion in these regions, where in some cases the simulation does not match the exact solution. A possible explanation is presented.
Fil: Torrez Herrera, J. J.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Ranzuglia, G. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Manzi, Sergio Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Pereyra, Victor Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
description The exact expression for the collective diffusion coefficient in one dimension, obtained by Payne and Kreuzer [Phys. Rev. B. 75, 115403 (2007)], is compared with Monte Carlo simulation. Different hopping kinetics are analyzed. For initial- and final-state interaction kinetics no anomalies are observed. However, for the so-called interaction kinetics where both initial- and final-state interactions are involved, it is shown that even when the transition rates satisfy the principle of detail balance, additional constraints are necessary to guarantee the diffusion of particles. These restrictions give rise to a phase diagram that determines the regions where the exact solution of the diffusion coefficient seem to be not physically sound. The Monte Carlo simulation allows us to analyze the mechanism of diffusion in these regions, where in some cases the simulation does not match the exact solution. A possible explanation is presented.
publishDate 2011
dc.date.none.fl_str_mv 2011-11
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/11336/14101
Torrez Herrera, J. J.; Ranzuglia, G. A.; Manzi, Sergio Javier; Pereyra, Victor Daniel; One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations; American Physical Society; Physical Review E: Statistical Physics, Plasmas, Fluids And Related Interdisciplinary Topics; 84; 5; 11-2011; 511021-511027
1063-651X
url http://hdl.handle.net/11336/14101
identifier_str_mv Torrez Herrera, J. J.; Ranzuglia, G. A.; Manzi, Sergio Javier; Pereyra, Victor Daniel; One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations; American Physical Society; Physical Review E: Statistical Physics, Plasmas, Fluids And Related Interdisciplinary Topics; 84; 5; 11-2011; 511021-511027
1063-651X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/pre/abstract/10.1103/PhysRevE.84.051102
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.84.051102
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
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical 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 12.982451

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