Pressure effect on micellization of non-ionic surfactant Triton X-100

Autores
Espinosa Silva, Yanis Ricardo; Caffarena, Ernesto Raúl; Berrueta Martínez, Yanina; Grigera, José Raúl
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Micellar aggregates can be arranged in new types of conformational assemblies when they are isotropically compressed. Thus, the pressure effects in the underlying fundamental interactions leading to self-assembly of micellar aggregates can be represented by changes in the phase boundaries with increasing pressure. In this paper, we have employed molecular dynamics simulations to study the self-assembly of micelles composed of the non-ionic surfactant Triton X-100 at the atomic scale, monitoring the changes in the solvation dynamics when the micelles are subjected to a wide range of hydrostatic pressures. The computational molecular model was capable of self-assembling and forming a non-ionic micelle, which subsequently was coupled to a high-pressure barostat producing a geometric transition of the micelle due to changes in the solvation dynamics. Accordingly, under a high pressure regime, the hydrogen bonds are redistributed, the water density is modified, and water acts as an unstructured liquid, capable of penetrating into the micelle.
Instituto de Física de Líquidos y Sistemas Biológicos
Centro de Química Inorgánica
Materia
Biología
Física
Triton X-100
Self-assembly
Pressure effects
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/99468

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spelling Pressure effect on micellization of non-ionic surfactant Triton X-100Espinosa Silva, Yanis RicardoCaffarena, Ernesto RaúlBerrueta Martínez, YaninaGrigera, José RaúlBiologíaFísicaTriton X-100Self-assemblyPressure effectsMicellar aggregates can be arranged in new types of conformational assemblies when they are isotropically compressed. Thus, the pressure effects in the underlying fundamental interactions leading to self-assembly of micellar aggregates can be represented by changes in the phase boundaries with increasing pressure. In this paper, we have employed molecular dynamics simulations to study the self-assembly of micelles composed of the non-ionic surfactant Triton X-100 at the atomic scale, monitoring the changes in the solvation dynamics when the micelles are subjected to a wide range of hydrostatic pressures. The computational molecular model was capable of self-assembling and forming a non-ionic micelle, which subsequently was coupled to a high-pressure barostat producing a geometric transition of the micelle due to changes in the solvation dynamics. Accordingly, under a high pressure regime, the hydrogen bonds are redistributed, the water density is modified, and water acts as an unstructured liquid, capable of penetrating into the micelle.Instituto de Física de Líquidos y Sistemas BiológicosCentro de Química Inorgánica2018-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/99468enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/90672info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.5003358info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5003358info:eu-repo/semantics/altIdentifier/hdl/11336/90672info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:20:35Zoai:sedici.unlp.edu.ar:10915/99468Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:20:36.033SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Pressure effect on micellization of non-ionic surfactant Triton X-100
title Pressure effect on micellization of non-ionic surfactant Triton X-100
spellingShingle Pressure effect on micellization of non-ionic surfactant Triton X-100
Espinosa Silva, Yanis Ricardo
Biología
Física
Triton X-100
Self-assembly
Pressure effects
title_short Pressure effect on micellization of non-ionic surfactant Triton X-100
title_full Pressure effect on micellization of non-ionic surfactant Triton X-100
title_fullStr Pressure effect on micellization of non-ionic surfactant Triton X-100
title_full_unstemmed Pressure effect on micellization of non-ionic surfactant Triton X-100
title_sort Pressure effect on micellization of non-ionic surfactant Triton X-100
dc.creator.none.fl_str_mv Espinosa Silva, Yanis Ricardo
Caffarena, Ernesto Raúl
Berrueta Martínez, Yanina
Grigera, José Raúl
author Espinosa Silva, Yanis Ricardo
author_facet Espinosa Silva, Yanis Ricardo
Caffarena, Ernesto Raúl
Berrueta Martínez, Yanina
Grigera, José Raúl
author_role author
author2 Caffarena, Ernesto Raúl
Berrueta Martínez, Yanina
Grigera, José Raúl
author2_role author
author
author
dc.subject.none.fl_str_mv Biología
Física
Triton X-100
Self-assembly
Pressure effects
topic Biología
Física
Triton X-100
Self-assembly
Pressure effects
dc.description.none.fl_txt_mv Micellar aggregates can be arranged in new types of conformational assemblies when they are isotropically compressed. Thus, the pressure effects in the underlying fundamental interactions leading to self-assembly of micellar aggregates can be represented by changes in the phase boundaries with increasing pressure. In this paper, we have employed molecular dynamics simulations to study the self-assembly of micelles composed of the non-ionic surfactant Triton X-100 at the atomic scale, monitoring the changes in the solvation dynamics when the micelles are subjected to a wide range of hydrostatic pressures. The computational molecular model was capable of self-assembling and forming a non-ionic micelle, which subsequently was coupled to a high-pressure barostat producing a geometric transition of the micelle due to changes in the solvation dynamics. Accordingly, under a high pressure regime, the hydrogen bonds are redistributed, the water density is modified, and water acts as an unstructured liquid, capable of penetrating into the micelle.
Instituto de Física de Líquidos y Sistemas Biológicos
Centro de Química Inorgánica
description Micellar aggregates can be arranged in new types of conformational assemblies when they are isotropically compressed. Thus, the pressure effects in the underlying fundamental interactions leading to self-assembly of micellar aggregates can be represented by changes in the phase boundaries with increasing pressure. In this paper, we have employed molecular dynamics simulations to study the self-assembly of micelles composed of the non-ionic surfactant Triton X-100 at the atomic scale, monitoring the changes in the solvation dynamics when the micelles are subjected to a wide range of hydrostatic pressures. The computational molecular model was capable of self-assembling and forming a non-ionic micelle, which subsequently was coupled to a high-pressure barostat producing a geometric transition of the micelle due to changes in the solvation dynamics. Accordingly, under a high pressure regime, the hydrogen bonds are redistributed, the water density is modified, and water acts as an unstructured liquid, capable of penetrating into the micelle.
publishDate 2018
dc.date.none.fl_str_mv 2018-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/99468
url http://sedici.unlp.edu.ar/handle/10915/99468
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/90672
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.5003358
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5003358
info:eu-repo/semantics/altIdentifier/hdl/11336/90672
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
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instname_str Universidad Nacional de La Plata
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repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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