Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime

Autores
Speyer, Kevin; Pastorino, Claudio
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We performed molecular dynamics simulations to study the equilibrium and flow properties of a liquid ina nano-channel with confining surfaces coated with a layer of grafted semiflexible polymers. Thecoverage spans a wide range of grafting densities from essentially isolated chains to dense brushes. Theend-grafted polymers were described by a bead spring model with a harmonic potential to includethe bond stiffness of the chains. We varied the rigidity of the chains, from fully flexible polymers to rigidrods, in which the configurational entropy of the chains is negligible. The brush?liquid interaction wastuned to obtain a super-hydrophobic channel, in which the liquid did not penetrate the polymer brush,giving rise to a Cassie?Baxter state. Equilibrium properties such as brush height and bending energywere measured, varying the grafting density and the stiffness of the polymers. We also studied the char-acteristics of the brush?liquid interface and the morphology of the polymer chains supporting the liquidfor different bending rigidities. Non-equilibrium simulations were performed, moving the walls of thechannel in opposite directions at constant speed, obtaining a Couette velocity profile in the bulk liquid.The molecular degrees of freedom of the polymers were studied as a function of the Weissenbergnumber. Also, the violation of the no-slip boundary condition and the slip properties were analyzed as afunction of the shear rate, grafting density and bending stiffness. At high grafting densities, a finite sliplength independent of the shear rate or bending constant was found, while at low grafting densities avery interesting non-monotonic dependence on the bending constant is observed.
Fil: Speyer, Kevin. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
Fil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Microfluidics
Polymer
Brushes
Superhydrophobic
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:11336/41604
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/41604
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regimeSpeyer, KevinPastorino, ClaudioMicrofluidicsPolymerBrushesSuperhydrophobichttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We performed molecular dynamics simulations to study the equilibrium and flow properties of a liquid ina nano-channel with confining surfaces coated with a layer of grafted semiflexible polymers. Thecoverage spans a wide range of grafting densities from essentially isolated chains to dense brushes. Theend-grafted polymers were described by a bead spring model with a harmonic potential to includethe bond stiffness of the chains. We varied the rigidity of the chains, from fully flexible polymers to rigidrods, in which the configurational entropy of the chains is negligible. The brush?liquid interaction wastuned to obtain a super-hydrophobic channel, in which the liquid did not penetrate the polymer brush,giving rise to a Cassie?Baxter state. Equilibrium properties such as brush height and bending energywere measured, varying the grafting density and the stiffness of the polymers. We also studied the char-acteristics of the brush?liquid interface and the morphology of the polymer chains supporting the liquidfor different bending rigidities. Non-equilibrium simulations were performed, moving the walls of thechannel in opposite directions at constant speed, obtaining a Couette velocity profile in the bulk liquid.The molecular degrees of freedom of the polymers were studied as a function of the Weissenbergnumber. Also, the violation of the no-slip boundary condition and the slip properties were analyzed as afunction of the shear rate, grafting density and bending stiffness. At high grafting densities, a finite sliplength independent of the shear rate or bending constant was found, while at low grafting densities avery interesting non-monotonic dependence on the bending constant is observed.Fil: Speyer, Kevin. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); ArgentinaFil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaRoyal Society of Chemistry2015-06info: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/11336/41604Speyer, Kevin; Pastorino, Claudio; Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime; Royal Society of Chemistry; Soft Matter; 11; 27; 6-2015; 5473-54841744-683XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2015/sm/c5sm01075f/unauth#!divAbstractinfo:eu-repo/semantics/altIdentifier/doi/10.1039/c5sm01075finfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:19:07Zoai:ri.conicet.gov.ar:11336/41604instacron: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 10:19:07.364CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
title Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
spellingShingle Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
Speyer, Kevin
Microfluidics
Polymer
Brushes
Superhydrophobic
title_short Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
title_full Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
title_fullStr Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
title_full_unstemmed Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
title_sort Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
dc.creator.none.fl_str_mv Speyer, Kevin
Pastorino, Claudio
author Speyer, Kevin
author_facet Speyer, Kevin
Pastorino, Claudio
author_role author
author2 Pastorino, Claudio
author2_role author
dc.subject.none.fl_str_mv Microfluidics
Polymer
Brushes
Superhydrophobic
topic Microfluidics
Polymer
Brushes
Superhydrophobic
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 performed molecular dynamics simulations to study the equilibrium and flow properties of a liquid ina nano-channel with confining surfaces coated with a layer of grafted semiflexible polymers. Thecoverage spans a wide range of grafting densities from essentially isolated chains to dense brushes. Theend-grafted polymers were described by a bead spring model with a harmonic potential to includethe bond stiffness of the chains. We varied the rigidity of the chains, from fully flexible polymers to rigidrods, in which the configurational entropy of the chains is negligible. The brush?liquid interaction wastuned to obtain a super-hydrophobic channel, in which the liquid did not penetrate the polymer brush,giving rise to a Cassie?Baxter state. Equilibrium properties such as brush height and bending energywere measured, varying the grafting density and the stiffness of the polymers. We also studied the char-acteristics of the brush?liquid interface and the morphology of the polymer chains supporting the liquidfor different bending rigidities. Non-equilibrium simulations were performed, moving the walls of thechannel in opposite directions at constant speed, obtaining a Couette velocity profile in the bulk liquid.The molecular degrees of freedom of the polymers were studied as a function of the Weissenbergnumber. Also, the violation of the no-slip boundary condition and the slip properties were analyzed as afunction of the shear rate, grafting density and bending stiffness. At high grafting densities, a finite sliplength independent of the shear rate or bending constant was found, while at low grafting densities avery interesting non-monotonic dependence on the bending constant is observed.
Fil: Speyer, Kevin. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
Fil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description We performed molecular dynamics simulations to study the equilibrium and flow properties of a liquid ina nano-channel with confining surfaces coated with a layer of grafted semiflexible polymers. Thecoverage spans a wide range of grafting densities from essentially isolated chains to dense brushes. Theend-grafted polymers were described by a bead spring model with a harmonic potential to includethe bond stiffness of the chains. We varied the rigidity of the chains, from fully flexible polymers to rigidrods, in which the configurational entropy of the chains is negligible. The brush?liquid interaction wastuned to obtain a super-hydrophobic channel, in which the liquid did not penetrate the polymer brush,giving rise to a Cassie?Baxter state. Equilibrium properties such as brush height and bending energywere measured, varying the grafting density and the stiffness of the polymers. We also studied the char-acteristics of the brush?liquid interface and the morphology of the polymer chains supporting the liquidfor different bending rigidities. Non-equilibrium simulations were performed, moving the walls of thechannel in opposite directions at constant speed, obtaining a Couette velocity profile in the bulk liquid.The molecular degrees of freedom of the polymers were studied as a function of the Weissenbergnumber. Also, the violation of the no-slip boundary condition and the slip properties were analyzed as afunction of the shear rate, grafting density and bending stiffness. At high grafting densities, a finite sliplength independent of the shear rate or bending constant was found, while at low grafting densities avery interesting non-monotonic dependence on the bending constant is observed.
publishDate 2015
dc.date.none.fl_str_mv 2015-06
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/11336/41604
Speyer, Kevin; Pastorino, Claudio; Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime; Royal Society of Chemistry; Soft Matter; 11; 27; 6-2015; 5473-5484
1744-683X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/41604
identifier_str_mv Speyer, Kevin; Pastorino, Claudio; Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime; Royal Society of Chemistry; Soft Matter; 11; 27; 6-2015; 5473-5484
1744-683X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2015/sm/c5sm01075f/unauth#!divAbstract
info:eu-repo/semantics/altIdentifier/doi/10.1039/c5sm01075f
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
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 13.070432

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