Simulations and integral–equation theories for dipolar density interacting disks

Integral equation theories (IETs) based on the Ornstein–Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no studies of the IETs for the dipolar density interaction poten...

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Detalhes bibliográficos
Autores: Rufeil Fiori, Elena, Banchio, Adolfo Javier
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:Argentina
Recursos:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/229960
Acesso em linha:http://hdl.handle.net/11336/229960
Access Level:acceso abierto
Palavra-chave:monolayers
integral equaiton theory
density dipolar interaction
structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling Simulations and integral–equation theories for dipolar density interacting disksRufeil Fiori, ElenaBanchio, Adolfo Javiermonolayersintegral equaiton theorydensity dipolar interactionstructurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Integral equation theories (IETs) based on the Ornstein–Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no studies of the IETs for the dipolar density interaction potential in 2D systems, a relevant inter-domain interaction in lipid monolayers with phase coexistence. This repulsive interaction arises due to the excess dipole density of the domains, which are aligned  perpendicular to the interface. This work studies the performance of three closures of the OZ equation for this novel system: Rogers–Young (RY), Modified Hypernetted Chain (MHNC), and Variational Modified Hypernetted Chain (VMHNC). For the last two closures the bridge function of a reference system is required, being the hard disk the most convenient reference system. Given that in 2D there is no analytical expressions for the hard disk correlation functions, two different approximations are proposed: one based on the Percus–Yevick approximation (PY), and the other based on an extension of the hard spheres Verlet–Weis–Henderson–Grundke parameterization (LB). The accuracy of the five approaches is evaluated by comparison of the pair correlation function and the structure factor with Monte Carlo simulation data. The results show that RY closure is only satisfactory for low–structured regimes. MHNCand VMHNC closures perform globally well and there are no significant differences between them. However, the reference system in some cases affects their  performance; when the pair correlation function serves as the measure, the LB–based closures quantitatively outperform the PY ones. From the point of view of its applica-bility, LB–based closures do not have a solution for all studied interaction strength parameters, and, in general, PY–based closures are numerically preferable.Fil: Rufeil Fiori, Elena. 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: 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; ArgentinaAmerican Physical Society2023-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/229960Rufeil Fiori, Elena; Banchio, Adolfo Javier; Simulations and integral–equation theories for dipolar density interacting disks; American Physical Society; Physical Review E: Statistical, Nonlinear and Soft Matter Physics; 108; 6; 12-2023; 1-161539-37552470-0053CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.aps.org/doi/10.1103/PhysRevE.108.064605info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.108.064605info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:59:14Zoai:ri.conicet.gov.ar:11336/229960instacron: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:34982024-05-08 13:59:15.16CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Simulations and integral–equation theories for dipolar density interacting disks
title Simulations and integral–equation theories for dipolar density interacting disks
spellingShingle Simulations and integral–equation theories for dipolar density interacting disks
Rufeil Fiori, Elena
monolayers
integral equaiton theory
density dipolar interaction
structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Simulations and integral–equation theories for dipolar density interacting disks
title_full Simulations and integral–equation theories for dipolar density interacting disks
title_fullStr Simulations and integral–equation theories for dipolar density interacting disks
title_full_unstemmed Simulations and integral–equation theories for dipolar density interacting disks
title_sort Simulations and integral–equation theories for dipolar density interacting disks
dc.creator.none.fl_str_mv Rufeil Fiori, Elena
Banchio, Adolfo Javier
author Rufeil Fiori, Elena
author_facet Rufeil Fiori, Elena
Banchio, Adolfo Javier
author_role author
author2 Banchio, Adolfo Javier
author2_role author
dc.subject.none.fl_str_mv monolayers
integral equaiton theory
density dipolar interaction
structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic monolayers
integral equaiton theory
density dipolar interaction
structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description Integral equation theories (IETs) based on the Ornstein–Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no studies of the IETs for the dipolar density interaction potential in 2D systems, a relevant inter-domain interaction in lipid monolayers with phase coexistence. This repulsive interaction arises due to the excess dipole density of the domains, which are aligned  perpendicular to the interface. This work studies the performance of three closures of the OZ equation for this novel system: Rogers–Young (RY), Modified Hypernetted Chain (MHNC), and Variational Modified Hypernetted Chain (VMHNC). For the last two closures the bridge function of a reference system is required, being the hard disk the most convenient reference system. Given that in 2D there is no analytical expressions for the hard disk correlation functions, two different approximations are proposed: one based on the Percus–Yevick approximation (PY), and the other based on an extension of the hard spheres Verlet–Weis–Henderson–Grundke parameterization (LB). The accuracy of the five approaches is evaluated by comparison of the pair correlation function and the structure factor with Monte Carlo simulation data. The results show that RY closure is only satisfactory for low–structured regimes. MHNCand VMHNC closures perform globally well and there are no significant differences between them. However, the reference system in some cases affects their  performance; when the pair correlation function serves as the measure, the LB–based closures quantitatively outperform the PY ones. From the point of view of its applica-bility, LB–based closures do not have a solution for all studied interaction strength parameters, and, in general, PY–based closures are numerically preferable.
publishDate 2023
dc.date.none.fl_str_mv 2023-12
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/11336/229960
Rufeil Fiori, Elena; Banchio, Adolfo Javier; Simulations and integral–equation theories for dipolar density interacting disks; American Physical Society; Physical Review E: Statistical, Nonlinear and Soft Matter Physics; 108; 6; 12-2023; 1-16
1539-3755
2470-0053
CONICET Digital
CONICET
url http://hdl.handle.net/11336/229960
identifier_str_mv Rufeil Fiori, Elena; Banchio, Adolfo Javier; Simulations and integral–equation theories for dipolar density interacting disks; American Physical Society; Physical Review E: Statistical, Nonlinear and Soft Matter Physics; 108; 6; 12-2023; 1-16
1539-3755
2470-0053
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://link.aps.org/doi/10.1103/PhysRevE.108.064605
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.108.064605
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 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
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15.811543

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