Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow

Autores
Pastorino, Claudio; Binder, K.; Müller, M.
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The equilibrium and flow properties of a polymer liquid confined in a brush-coated channel are studied by molecular dynamics simulations using a dissipative particle dynamics (DPD) thermostat. We focus on the regime of high-grafting density, where the brush progressively becomes a stiff and smooth, soft surface and layering of the polymer melt at the brush−melt interface is observed. We use the Gibbs criterion to localize the brush−melt interface and analyze its equilibrium fluctuation in terms of a capillary wave Hamiltonian augmented by an elastic term that accounts for the deformability of the brush. Poiseuille and Couette flows are investigated, and the slip length and location of the hydrodynamic boundary are computed. In the high-grafting regime, the brush roughness decreases and slippage is observed. The results are compared to the effective channel width, which is defined via the integrated flow rate for Poiseuille flow. Evidence of local changes of the near-surface viscosity is provided, and the consistency of the Navier slip boundary condition is investigated.
Fil: Pastorino, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Constituyentes | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Constituyentes; Argentina
Fil: Binder, K.. Johannes Gutenberg Universitat Mainz; Alemania
Fil: Müller, M.. Universität Göttingen; Alemania
Materia
POLYMERS
BRUSHES
FLOW
INTERFACES
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:11336/244791
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under FlowPastorino, ClaudioBinder, K.Müller, M.POLYMERSBRUSHESFLOWINTERFACEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The equilibrium and flow properties of a polymer liquid confined in a brush-coated channel are studied by molecular dynamics simulations using a dissipative particle dynamics (DPD) thermostat. We focus on the regime of high-grafting density, where the brush progressively becomes a stiff and smooth, soft surface and layering of the polymer melt at the brush−melt interface is observed. We use the Gibbs criterion to localize the brush−melt interface and analyze its equilibrium fluctuation in terms of a capillary wave Hamiltonian augmented by an elastic term that accounts for the deformability of the brush. Poiseuille and Couette flows are investigated, and the slip length and location of the hydrodynamic boundary are computed. In the high-grafting regime, the brush roughness decreases and slippage is observed. The results are compared to the effective channel width, which is defined via the integrated flow rate for Poiseuille flow. Evidence of local changes of the near-surface viscosity is provided, and the consistency of the Navier slip boundary condition is investigated.Fil: Pastorino, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Constituyentes | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Constituyentes; ArgentinaFil: Binder, K.. Johannes Gutenberg Universitat Mainz; AlemaniaFil: Müller, M.. Universität Göttingen; AlemaniaAmerican Chemical Society2008-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/244791Pastorino, Claudio; Binder, K.; Müller, M.; Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow; American Chemical Society; Macromolecules; 42; 1; 12-2008; 401-4100024-9297CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ma8015757#cor1info:eu-repo/semantics/altIdentifier/doi/10.1021/ma8015757#cor1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:44:20Zoai:ri.conicet.gov.ar:11336/244791instacron: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 09:44:20.481CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
title Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
spellingShingle Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
Pastorino, Claudio
POLYMERS
BRUSHES
FLOW
INTERFACES
title_short Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
title_full Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
title_fullStr Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
title_full_unstemmed Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
title_sort Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow
dc.creator.none.fl_str_mv Pastorino, Claudio
Binder, K.
Müller, M.
author Pastorino, Claudio
author_facet Pastorino, Claudio
Binder, K.
Müller, M.
author_role author
author2 Binder, K.
Müller, M.
author2_role author
author
dc.subject.none.fl_str_mv POLYMERS
BRUSHES
FLOW
INTERFACES
topic POLYMERS
BRUSHES
FLOW
INTERFACES
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 equilibrium and flow properties of a polymer liquid confined in a brush-coated channel are studied by molecular dynamics simulations using a dissipative particle dynamics (DPD) thermostat. We focus on the regime of high-grafting density, where the brush progressively becomes a stiff and smooth, soft surface and layering of the polymer melt at the brush−melt interface is observed. We use the Gibbs criterion to localize the brush−melt interface and analyze its equilibrium fluctuation in terms of a capillary wave Hamiltonian augmented by an elastic term that accounts for the deformability of the brush. Poiseuille and Couette flows are investigated, and the slip length and location of the hydrodynamic boundary are computed. In the high-grafting regime, the brush roughness decreases and slippage is observed. The results are compared to the effective channel width, which is defined via the integrated flow rate for Poiseuille flow. Evidence of local changes of the near-surface viscosity is provided, and the consistency of the Navier slip boundary condition is investigated.
Fil: Pastorino, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Constituyentes | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Constituyentes; Argentina
Fil: Binder, K.. Johannes Gutenberg Universitat Mainz; Alemania
Fil: Müller, M.. Universität Göttingen; Alemania
description The equilibrium and flow properties of a polymer liquid confined in a brush-coated channel are studied by molecular dynamics simulations using a dissipative particle dynamics (DPD) thermostat. We focus on the regime of high-grafting density, where the brush progressively becomes a stiff and smooth, soft surface and layering of the polymer melt at the brush−melt interface is observed. We use the Gibbs criterion to localize the brush−melt interface and analyze its equilibrium fluctuation in terms of a capillary wave Hamiltonian augmented by an elastic term that accounts for the deformability of the brush. Poiseuille and Couette flows are investigated, and the slip length and location of the hydrodynamic boundary are computed. In the high-grafting regime, the brush roughness decreases and slippage is observed. The results are compared to the effective channel width, which is defined via the integrated flow rate for Poiseuille flow. Evidence of local changes of the near-surface viscosity is provided, and the consistency of the Navier slip boundary condition is investigated.
publishDate 2008
dc.date.none.fl_str_mv 2008-12
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/11336/244791
Pastorino, Claudio; Binder, K.; Müller, M.; Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow; American Chemical Society; Macromolecules; 42; 1; 12-2008; 401-410
0024-9297
CONICET Digital
CONICET
url http://hdl.handle.net/11336/244791
identifier_str_mv Pastorino, Claudio; Binder, K.; Müller, M.; Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow; American Chemical Society; Macromolecules; 42; 1; 12-2008; 401-410
0024-9297
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.acs.org/doi/abs/10.1021/ma8015757#cor1
info:eu-repo/semantics/altIdentifier/doi/10.1021/ma8015757#cor1
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 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 13.070432

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