Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces

Autores
Sarabadani, Jalal; Milchev, Andrey; de Virgilis, Andres; Vilgis, Thomas A.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We investigate the dynamic and static properties of a polymer melt near solid surfaces. The melt, composed of linear chains, is confined between two solid walls which one of the walls being repulsive whereas the opposite, attractive wall, is characterized by different degrees of roughness caused by an array of short perpendicular pillars with variable grafting density. We demonstrate that the conformations of chains in the melt at the interfaces do not depend on substrate/polymer interactions and practically coincide with the conformations of a single end-grafted chain under critical adsorption conditions, in agreement with Silberberg?s hypothesis. This agreement is corroborated by the analysis of the size distributions of trains, loops and tails of melt chains at the walls which are found to be perfectly described by distributions pertaining to end-grafted single chains at critical adsorption. The adsorbed amount at the attractive bottom surface is found to scale with √macromolecule length as Γ ∝ N regardless of adsorption strength. We also find that the pressure of the melt PN decreases as PN − P∞ ∝ N −1 (where P∞ is the extrapolated pressure for N → ∞) with growing length of the chains N whereas the surface tension γ at both walls is found to decline as γN ∝ N −2/3 . Eventually, a study of the polymer dynamics at the rough interface reveals that surface roughness leads to dramatic drop of the coefficient for lateral diffusion whenever the separation between obstacles (neighboring pillars) becomes less than ≈ 2Rg where Rg is the radius of gyration of chains in the bulk.
Fil: Sarabadani, Jalal. Max Planck Institute for Polymer Research; Alemania
Fil: Milchev, Andrey. Max Planck Institute for Polymer Research; Alemania. Bulgarian Academy of Sciences; Bulgaria
Fil: de Virgilis, Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Vilgis, Thomas A.. Max Planck Institute for Polymer Research; Alemania
Materia
Soft Condensed Matter
Polymers
Molecular Simulation
Surface Tension
Dynamics
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:11336/5219
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5219
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid SurfacesSarabadani, JalalMilchev, Andreyde Virgilis, AndresVilgis, Thomas A.Soft Condensed MatterPolymersMolecular SimulationSurface TensionDynamicshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We investigate the dynamic and static properties of a polymer melt near solid surfaces. The melt, composed of linear chains, is confined between two solid walls which one of the walls being repulsive whereas the opposite, attractive wall, is characterized by different degrees of roughness caused by an array of short perpendicular pillars with variable grafting density. We demonstrate that the conformations of chains in the melt at the interfaces do not depend on substrate/polymer interactions and practically coincide with the conformations of a single end-grafted chain under critical adsorption conditions, in agreement with Silberberg?s hypothesis. This agreement is corroborated by the analysis of the size distributions of trains, loops and tails of melt chains at the walls which are found to be perfectly described by distributions pertaining to end-grafted single chains at critical adsorption. The adsorbed amount at the attractive bottom surface is found to scale with √macromolecule length as Γ ∝ N regardless of adsorption strength. We also find that the pressure of the melt PN decreases as PN − P∞ ∝ N −1 (where P∞ is the extrapolated pressure for N → ∞) with growing length of the chains N whereas the surface tension γ at both walls is found to decline as γN ∝ N −2/3 . Eventually, a study of the polymer dynamics at the rough interface reveals that surface roughness leads to dramatic drop of the coefficient for lateral diffusion whenever the separation between obstacles (neighboring pillars) becomes less than ≈ 2Rg where Rg is the radius of gyration of chains in the bulk.Fil: Sarabadani, Jalal. Max Planck Institute for Polymer Research; AlemaniaFil: Milchev, Andrey. Max Planck Institute for Polymer Research; Alemania. Bulgarian Academy of Sciences; BulgariaFil: de Virgilis, Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Vilgis, Thomas A.. Max Planck Institute for Polymer Research; AlemaniaTaylor & Francis2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5219Sarabadani, Jalal; Milchev, Andrey; de Virgilis, Andres; Vilgis, Thomas A.; Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces; Taylor & Francis; Soft Materials; 12; Supplement 1; 6-2014; 56-701539-445Xenginfo:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/1539445X.2014.957833info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1080/1539445X.2014.957833info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:09:22Zoai:ri.conicet.gov.ar:11336/5219instacron: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:34982025-09-10 13:09:22.589CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
title Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
spellingShingle Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
Sarabadani, Jalal
Soft Condensed Matter
Polymers
Molecular Simulation
Surface Tension
Dynamics
title_short Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
title_full Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
title_fullStr Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
title_full_unstemmed Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
title_sort Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces
dc.creator.none.fl_str_mv Sarabadani, Jalal
Milchev, Andrey
de Virgilis, Andres
Vilgis, Thomas A.
author Sarabadani, Jalal
author_facet Sarabadani, Jalal
Milchev, Andrey
de Virgilis, Andres
Vilgis, Thomas A.
author_role author
author2 Milchev, Andrey
de Virgilis, Andres
Vilgis, Thomas A.
author2_role author
author
author
dc.subject.none.fl_str_mv Soft Condensed Matter
Polymers
Molecular Simulation
Surface Tension
Dynamics
topic Soft Condensed Matter
Polymers
Molecular Simulation
Surface Tension
Dynamics
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 investigate the dynamic and static properties of a polymer melt near solid surfaces. The melt, composed of linear chains, is confined between two solid walls which one of the walls being repulsive whereas the opposite, attractive wall, is characterized by different degrees of roughness caused by an array of short perpendicular pillars with variable grafting density. We demonstrate that the conformations of chains in the melt at the interfaces do not depend on substrate/polymer interactions and practically coincide with the conformations of a single end-grafted chain under critical adsorption conditions, in agreement with Silberberg?s hypothesis. This agreement is corroborated by the analysis of the size distributions of trains, loops and tails of melt chains at the walls which are found to be perfectly described by distributions pertaining to end-grafted single chains at critical adsorption. The adsorbed amount at the attractive bottom surface is found to scale with √macromolecule length as Γ ∝ N regardless of adsorption strength. We also find that the pressure of the melt PN decreases as PN − P∞ ∝ N −1 (where P∞ is the extrapolated pressure for N → ∞) with growing length of the chains N whereas the surface tension γ at both walls is found to decline as γN ∝ N −2/3 . Eventually, a study of the polymer dynamics at the rough interface reveals that surface roughness leads to dramatic drop of the coefficient for lateral diffusion whenever the separation between obstacles (neighboring pillars) becomes less than ≈ 2Rg where Rg is the radius of gyration of chains in the bulk.
Fil: Sarabadani, Jalal. Max Planck Institute for Polymer Research; Alemania
Fil: Milchev, Andrey. Max Planck Institute for Polymer Research; Alemania. Bulgarian Academy of Sciences; Bulgaria
Fil: de Virgilis, Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Vilgis, Thomas A.. Max Planck Institute for Polymer Research; Alemania
description We investigate the dynamic and static properties of a polymer melt near solid surfaces. The melt, composed of linear chains, is confined between two solid walls which one of the walls being repulsive whereas the opposite, attractive wall, is characterized by different degrees of roughness caused by an array of short perpendicular pillars with variable grafting density. We demonstrate that the conformations of chains in the melt at the interfaces do not depend on substrate/polymer interactions and practically coincide with the conformations of a single end-grafted chain under critical adsorption conditions, in agreement with Silberberg?s hypothesis. This agreement is corroborated by the analysis of the size distributions of trains, loops and tails of melt chains at the walls which are found to be perfectly described by distributions pertaining to end-grafted single chains at critical adsorption. The adsorbed amount at the attractive bottom surface is found to scale with √macromolecule length as Γ ∝ N regardless of adsorption strength. We also find that the pressure of the melt PN decreases as PN − P∞ ∝ N −1 (where P∞ is the extrapolated pressure for N → ∞) with growing length of the chains N whereas the surface tension γ at both walls is found to decline as γN ∝ N −2/3 . Eventually, a study of the polymer dynamics at the rough interface reveals that surface roughness leads to dramatic drop of the coefficient for lateral diffusion whenever the separation between obstacles (neighboring pillars) becomes less than ≈ 2Rg where Rg is the radius of gyration of chains in the bulk.
publishDate 2014
dc.date.none.fl_str_mv 2014-06
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/11336/5219
Sarabadani, Jalal; Milchev, Andrey; de Virgilis, Andres; Vilgis, Thomas A.; Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces; Taylor & Francis; Soft Materials; 12; Supplement 1; 6-2014; 56-70
1539-445X
url http://hdl.handle.net/11336/5219
identifier_str_mv Sarabadani, Jalal; Milchev, Andrey; de Virgilis, Andres; Vilgis, Thomas A.; Molecular Dynamic Study of the Structure and Dynamics of Polymer Melt at Solid Surfaces; Taylor & Francis; Soft Materials; 12; Supplement 1; 6-2014; 56-70
1539-445X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/1539445X.2014.957833
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1080/1539445X.2014.957833
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 Taylor & Francis
publisher.none.fl_str_mv Taylor & Francis
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 12.993085

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