Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment

Autores
Heinen, Marco; Holmqvist, Peter; Banchio, Adolfo Javier; Nägele, Gerhard
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a comprehensive study of the equilibrium pair structure in fluids of nonoverlapping spheres interacting by a repulsive Yukawa-like pair potential, with special focus on suspensions of charged colloidal particles. The accuracy of several integral equation schemes for the static structure factor, S(q), and radial distribution function, g(r ), is investigated in comparison to computer simulation results and static light scattering data on charge-stabilized silica spheres. In particular,we show that an improved version of the so-called penetrating-background corrected rescaled mean spherical approximation (PB-RMSA) by Snook and Hayter [Langmuir 8, 2880 (1992)], referredto as the modified PB-RMSA (MPB-RMSA), gives pair structure functions which are in general in very good agreement with Monte Carlo simulations and results from the accurate but nonanalytical and therefore computationally more expensive Rogers-Young integral equation scheme. The MPB-RMSA preserves the analytic simplicity of the standard rescaled mean spherical (RMSA) solution. The combination of high accuracy and fast evaluation makes the MPB-RMSA ideally suited for extensive parameter scans and experimental data evaluation, and for providing the static input to dynamic theories. We discuss the results of extensive parameter scans  probing the concentration scaling of the pair structure of strongly correlated Yukawa particles, and we determine the liquidsolid coexistence line using the Hansen-Verlet freezing rule.
Fil: Heinen, Marco. Institut für Festkörperforschung; Alemania
Fil: Holmqvist, Peter. Institut für Festkörperforschung; Alemania
Fil: Banchio, Adolfo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Nägele, Gerhard. Institut für Festkörperforschung; Alemania
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Consejo Nacional de Investigaciones Científicas y Técnicas
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spelling Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experimentHeinen, MarcoHolmqvist, PeterBanchio, Adolfo JavierNägele, Gerhardcoloidesestructuraesferas durashttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a comprehensive study of the equilibrium pair structure in fluids of nonoverlapping spheres interacting by a repulsive Yukawa-like pair potential, with special focus on suspensions of charged colloidal particles. The accuracy of several integral equation schemes for the static structure factor, S(q), and radial distribution function, g(r ), is investigated in comparison to computer simulation results and static light scattering data on charge-stabilized silica spheres. In particular,we show that an improved version of the so-called penetrating-background corrected rescaled mean spherical approximation (PB-RMSA) by Snook and Hayter [Langmuir 8, 2880 (1992)], referredto as the modified PB-RMSA (MPB-RMSA), gives pair structure functions which are in general in very good agreement with Monte Carlo simulations and results from the accurate but nonanalytical and therefore computationally more expensive Rogers-Young integral equation scheme. The MPB-RMSA preserves the analytic simplicity of the standard rescaled mean spherical (RMSA) solution. The combination of high accuracy and fast evaluation makes the MPB-RMSA ideally suited for extensive parameter scans and experimental data evaluation, and for providing the static input to dynamic theories. We discuss the results of extensive parameter scans  probing the concentration scaling of the pair structure of strongly correlated Yukawa particles, and we determine the liquidsolid coexistence line using the Hansen-Verlet freezing rule.Fil: Heinen, Marco. Institut für Festkörperforschung; AlemaniaFil: Holmqvist, Peter. Institut für Festkörperforschung; AlemaniaFil: Banchio, Adolfo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Nägele, Gerhard. Institut für Festkörperforschung; AlemaniaAmerican Institute of Physics2011-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/278654Heinen, Marco; Holmqvist, Peter; Banchio, Adolfo Javier; Nägele, Gerhard; Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment; American Institute of Physics; Journal of Chemical Physics; 134; 1-2011; 44532-445320021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3524309info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-01-14T12:21:13Zoai:ri.conicet.gov.ar:11336/278654instacron: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:34982026-01-14 12:21:14.181CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
title Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
spellingShingle Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
Heinen, Marco
coloides
estructura
esferas duras
title_short Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
title_full Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
title_fullStr Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
title_full_unstemmed Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
title_sort Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment
dc.creator.none.fl_str_mv Heinen, Marco
Holmqvist, Peter
Banchio, Adolfo Javier
Nägele, Gerhard
author Heinen, Marco
author_facet Heinen, Marco
Holmqvist, Peter
Banchio, Adolfo Javier
Nägele, Gerhard
author_role author
author2 Holmqvist, Peter
Banchio, Adolfo Javier
Nägele, Gerhard
author2_role author
author
author
dc.subject.none.fl_str_mv coloides
estructura
esferas duras
topic coloides
estructura
esferas duras
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present a comprehensive study of the equilibrium pair structure in fluids of nonoverlapping spheres interacting by a repulsive Yukawa-like pair potential, with special focus on suspensions of charged colloidal particles. The accuracy of several integral equation schemes for the static structure factor, S(q), and radial distribution function, g(r ), is investigated in comparison to computer simulation results and static light scattering data on charge-stabilized silica spheres. In particular,we show that an improved version of the so-called penetrating-background corrected rescaled mean spherical approximation (PB-RMSA) by Snook and Hayter [Langmuir 8, 2880 (1992)], referredto as the modified PB-RMSA (MPB-RMSA), gives pair structure functions which are in general in very good agreement with Monte Carlo simulations and results from the accurate but nonanalytical and therefore computationally more expensive Rogers-Young integral equation scheme. The MPB-RMSA preserves the analytic simplicity of the standard rescaled mean spherical (RMSA) solution. The combination of high accuracy and fast evaluation makes the MPB-RMSA ideally suited for extensive parameter scans and experimental data evaluation, and for providing the static input to dynamic theories. We discuss the results of extensive parameter scans  probing the concentration scaling of the pair structure of strongly correlated Yukawa particles, and we determine the liquidsolid coexistence line using the Hansen-Verlet freezing rule.
Fil: Heinen, Marco. Institut für Festkörperforschung; Alemania
Fil: Holmqvist, Peter. Institut für Festkörperforschung; Alemania
Fil: Banchio, Adolfo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Nägele, Gerhard. Institut für Festkörperforschung; Alemania
description We present a comprehensive study of the equilibrium pair structure in fluids of nonoverlapping spheres interacting by a repulsive Yukawa-like pair potential, with special focus on suspensions of charged colloidal particles. The accuracy of several integral equation schemes for the static structure factor, S(q), and radial distribution function, g(r ), is investigated in comparison to computer simulation results and static light scattering data on charge-stabilized silica spheres. In particular,we show that an improved version of the so-called penetrating-background corrected rescaled mean spherical approximation (PB-RMSA) by Snook and Hayter [Langmuir 8, 2880 (1992)], referredto as the modified PB-RMSA (MPB-RMSA), gives pair structure functions which are in general in very good agreement with Monte Carlo simulations and results from the accurate but nonanalytical and therefore computationally more expensive Rogers-Young integral equation scheme. The MPB-RMSA preserves the analytic simplicity of the standard rescaled mean spherical (RMSA) solution. The combination of high accuracy and fast evaluation makes the MPB-RMSA ideally suited for extensive parameter scans and experimental data evaluation, and for providing the static input to dynamic theories. We discuss the results of extensive parameter scans  probing the concentration scaling of the pair structure of strongly correlated Yukawa particles, and we determine the liquidsolid coexistence line using the Hansen-Verlet freezing rule.
publishDate 2011
dc.date.none.fl_str_mv 2011-01
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/11336/278654
Heinen, Marco; Holmqvist, Peter; Banchio, Adolfo Javier; Nägele, Gerhard; Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment; American Institute of Physics; Journal of Chemical Physics; 134; 1-2011; 44532-44532
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/278654
identifier_str_mv Heinen, Marco; Holmqvist, Peter; Banchio, Adolfo Javier; Nägele, Gerhard; Pair structure of the hard-sphere Yukawa fluid: An improved analytic method versus simulations, Rogers-Young scheme, and experiment; American Institute of Physics; Journal of Chemical Physics; 134; 1-2011; 44532-44532
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3524309
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
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 13.113929

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