Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent

Autores
Gama Goicochea, A.; Mayoral, E.; Klapp, J.; Pastorino, Claudio
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We undertake the investigation of sheared polymer chains grafted onto flat surfaces to model liposomes covered with polyethylene glycol brushes as a case study for the mechanisms of efficient drug delivery in biologically relevant situations, for example, as carriers for topical treatments of illnesses in the human vasculature. For these applications, specific rheological properties are required, such as low viscosity at high shear rates, to improve the transport of the liposomes. Therefore, extensive non-equilibrium, coarse-grained dissipative particle dynamics simulations of polymer brushes of various lengths and shear rates are performed to obtain the average viscosity and the friction coefficient of the system as functions of the shear rate and polymerization degree under theta-solvent conditions, and we find that the brushes experience considerable shear thinning at large shear rates. The viscosity (η) and the friction coefficient (μ) are shown to obey the scaling laws η ∼[small gamma, Greek, dot above]−0.31 and μ ∼ [small gamma, Greek, dot above]0.69 at high shear rates ([small gamma, Greek, dot above]) in a theta solvent, irrespective of the degree of polymerization of brushes. These results confirm recent scaling predictions and reproduce very well trends in measurements of the viscosity at a high shear rate ([small gamma, Greek, dot above]) of red blood cells in a liposome containing medium.
Fil: Gama Goicochea, A.. Instituto Nacional de Investigaciones Nucleares; México
Fil: Mayoral, E.. Instituto Nacional de Investigaciones Nucleares; México
Fil: Klapp, J.. Instituto Nacional de Investigaciones Nucleares; México. Instituto Politécnico Nacional. Centro de Investigación y de Estudios Avanzados; México
Fil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Polymer brushes
Soft matter
Molecular 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:11336/25505
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solventGama Goicochea, A.Mayoral, E.Klapp, J.Pastorino, ClaudioPolymer brushesSoft matterMolecular dynamicshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We undertake the investigation of sheared polymer chains grafted onto flat surfaces to model liposomes covered with polyethylene glycol brushes as a case study for the mechanisms of efficient drug delivery in biologically relevant situations, for example, as carriers for topical treatments of illnesses in the human vasculature. For these applications, specific rheological properties are required, such as low viscosity at high shear rates, to improve the transport of the liposomes. Therefore, extensive non-equilibrium, coarse-grained dissipative particle dynamics simulations of polymer brushes of various lengths and shear rates are performed to obtain the average viscosity and the friction coefficient of the system as functions of the shear rate and polymerization degree under theta-solvent conditions, and we find that the brushes experience considerable shear thinning at large shear rates. The viscosity (η) and the friction coefficient (μ) are shown to obey the scaling laws η ∼[small gamma, Greek, dot above]−0.31 and μ ∼ [small gamma, Greek, dot above]0.69 at high shear rates ([small gamma, Greek, dot above]) in a theta solvent, irrespective of the degree of polymerization of brushes. These results confirm recent scaling predictions and reproduce very well trends in measurements of the viscosity at a high shear rate ([small gamma, Greek, dot above]) of red blood cells in a liposome containing medium.Fil: Gama Goicochea, A.. Instituto Nacional de Investigaciones Nucleares; MéxicoFil: Mayoral, E.. Instituto Nacional de Investigaciones Nucleares; MéxicoFil: Klapp, J.. Instituto Nacional de Investigaciones Nucleares; México. Instituto Politécnico Nacional. Centro de Investigación y de Estudios Avanzados; MéxicoFil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaRoyal Society of Chemistry2013-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25505Gama Goicochea, A.; Mayoral, E.; Klapp, J.; Pastorino, Claudio; Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent; Royal Society of Chemistry; Soft Matter; 10; 10-2013; 166-1741744-683XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C3SM52486Hinfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleHtml/2014/SM/c3sm52486hinfo:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1309.3637info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:02:27Zoai:ri.conicet.gov.ar:11336/25505instacron: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 10:02:27.923CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
title Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
spellingShingle Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
Gama Goicochea, A.
Polymer brushes
Soft matter
Molecular dynamics
title_short Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
title_full Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
title_fullStr Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
title_full_unstemmed Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
title_sort Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent
dc.creator.none.fl_str_mv Gama Goicochea, A.
Mayoral, E.
Klapp, J.
Pastorino, Claudio
author Gama Goicochea, A.
author_facet Gama Goicochea, A.
Mayoral, E.
Klapp, J.
Pastorino, Claudio
author_role author
author2 Mayoral, E.
Klapp, J.
Pastorino, Claudio
author2_role author
author
author
dc.subject.none.fl_str_mv Polymer brushes
Soft matter
Molecular dynamics
topic Polymer brushes
Soft matter
Molecular 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 undertake the investigation of sheared polymer chains grafted onto flat surfaces to model liposomes covered with polyethylene glycol brushes as a case study for the mechanisms of efficient drug delivery in biologically relevant situations, for example, as carriers for topical treatments of illnesses in the human vasculature. For these applications, specific rheological properties are required, such as low viscosity at high shear rates, to improve the transport of the liposomes. Therefore, extensive non-equilibrium, coarse-grained dissipative particle dynamics simulations of polymer brushes of various lengths and shear rates are performed to obtain the average viscosity and the friction coefficient of the system as functions of the shear rate and polymerization degree under theta-solvent conditions, and we find that the brushes experience considerable shear thinning at large shear rates. The viscosity (η) and the friction coefficient (μ) are shown to obey the scaling laws η ∼[small gamma, Greek, dot above]−0.31 and μ ∼ [small gamma, Greek, dot above]0.69 at high shear rates ([small gamma, Greek, dot above]) in a theta solvent, irrespective of the degree of polymerization of brushes. These results confirm recent scaling predictions and reproduce very well trends in measurements of the viscosity at a high shear rate ([small gamma, Greek, dot above]) of red blood cells in a liposome containing medium.
Fil: Gama Goicochea, A.. Instituto Nacional de Investigaciones Nucleares; México
Fil: Mayoral, E.. Instituto Nacional de Investigaciones Nucleares; México
Fil: Klapp, J.. Instituto Nacional de Investigaciones Nucleares; México. Instituto Politécnico Nacional. Centro de Investigación y de Estudios Avanzados; México
Fil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description We undertake the investigation of sheared polymer chains grafted onto flat surfaces to model liposomes covered with polyethylene glycol brushes as a case study for the mechanisms of efficient drug delivery in biologically relevant situations, for example, as carriers for topical treatments of illnesses in the human vasculature. For these applications, specific rheological properties are required, such as low viscosity at high shear rates, to improve the transport of the liposomes. Therefore, extensive non-equilibrium, coarse-grained dissipative particle dynamics simulations of polymer brushes of various lengths and shear rates are performed to obtain the average viscosity and the friction coefficient of the system as functions of the shear rate and polymerization degree under theta-solvent conditions, and we find that the brushes experience considerable shear thinning at large shear rates. The viscosity (η) and the friction coefficient (μ) are shown to obey the scaling laws η ∼[small gamma, Greek, dot above]−0.31 and μ ∼ [small gamma, Greek, dot above]0.69 at high shear rates ([small gamma, Greek, dot above]) in a theta solvent, irrespective of the degree of polymerization of brushes. These results confirm recent scaling predictions and reproduce very well trends in measurements of the viscosity at a high shear rate ([small gamma, Greek, dot above]) of red blood cells in a liposome containing medium.
publishDate 2013
dc.date.none.fl_str_mv 2013-10
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/11336/25505
Gama Goicochea, A.; Mayoral, E.; Klapp, J.; Pastorino, Claudio; Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent; Royal Society of Chemistry; Soft Matter; 10; 10-2013; 166-174
1744-683X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25505
identifier_str_mv Gama Goicochea, A.; Mayoral, E.; Klapp, J.; Pastorino, Claudio; Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent; Royal Society of Chemistry; Soft Matter; 10; 10-2013; 166-174
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/doi/10.1039/C3SM52486H
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleHtml/2014/SM/c3sm52486h
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1309.3637
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
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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