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

Autores
Espinosa Silva, Yanis Ricardo; Caffarena, Ernesto Raúl; Berrueta Martinez, Yanina; Grigera, Jose Raul
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.
Fil: Espinosa Silva, Yanis Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Caffarena, Ernesto Raúl. Ministerio de Salud de Brasil. Fundación Oswaldo Cruz. Programa de Computación Cientifica. Biofísica Computacional y Modelaje Molecular; Brasil
Fil: Berrueta Martinez, Yanina. Universidad Nacional de La Plata; Argentina
Fil: Grigera, Jose Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Materia
Triton X-100
Self-assembly
Pressure effects
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:11336/90672
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Pressure effect on micellization of non-ionic surfactant Triton X-100Espinosa Silva, Yanis RicardoCaffarena, Ernesto RaúlBerrueta Martinez, YaninaGrigera, Jose RaulTriton X-100Self-assemblyPressure effectshttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1Micellar 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.Fil: Espinosa Silva, Yanis Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaFil: Caffarena, Ernesto Raúl. Ministerio de Salud de Brasil. Fundación Oswaldo Cruz. Programa de Computación Cientifica. Biofísica Computacional y Modelaje Molecular; BrasilFil: Berrueta Martinez, Yanina. Universidad Nacional de La Plata; ArgentinaFil: Grigera, Jose Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaAmerican Institute of Physics2018-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/90672Espinosa Silva, Yanis Ricardo; Caffarena, Ernesto Raúl; Berrueta Martinez, Yanina; Grigera, Jose Raul; Pressure effect on micellization of non-ionic surfactant Triton X-100; American Institute of Physics; Journal of Chemical Physics; 148; 7; 2-2018; 1-90021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.5003358info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5003358info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:58:44Zoai:ri.conicet.gov.ar:11336/90672instacron: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:34982025-10-22 11:58:44.606CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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
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 Martinez, Yanina
Grigera, Jose Raul
author Espinosa Silva, Yanis Ricardo
author_facet Espinosa Silva, Yanis Ricardo
Caffarena, Ernesto Raúl
Berrueta Martinez, Yanina
Grigera, Jose Raul
author_role author
author2 Caffarena, Ernesto Raúl
Berrueta Martinez, Yanina
Grigera, Jose Raul
author2_role author
author
author
dc.subject.none.fl_str_mv Triton X-100
Self-assembly
Pressure effects
topic Triton X-100
Self-assembly
Pressure effects
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
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.
Fil: Espinosa Silva, Yanis Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Caffarena, Ernesto Raúl. Ministerio de Salud de Brasil. Fundación Oswaldo Cruz. Programa de Computación Cientifica. Biofísica Computacional y Modelaje Molecular; Brasil
Fil: Berrueta Martinez, Yanina. Universidad Nacional de La Plata; Argentina
Fil: Grigera, Jose Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
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
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/11336/90672
Espinosa Silva, Yanis Ricardo; Caffarena, Ernesto Raúl; Berrueta Martinez, Yanina; Grigera, Jose Raul; Pressure effect on micellization of non-ionic surfactant Triton X-100; American Institute of Physics; Journal of Chemical Physics; 148; 7; 2-2018; 1-9
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/90672
identifier_str_mv Espinosa Silva, Yanis Ricardo; Caffarena, Ernesto Raúl; Berrueta Martinez, Yanina; Grigera, Jose Raul; Pressure effect on micellization of non-ionic surfactant Triton X-100; American Institute of Physics; Journal of Chemical Physics; 148; 7; 2-2018; 1-9
0021-9606
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://aip.scitation.org/doi/10.1063/1.5003358
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5003358
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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 12.982451

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