Correlated dynamics of water and amphiphilic molecules in thin Newton black films

Autores
Di Napoli, Solange Mariel; Gamba, Z.
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The dynamical properties of amphiphilics in Newton black films, as well as those of the water confined between the two charged hydrophilic surfaces, have been calculated via a series of molecular dynamic calculations in several films with different water content. A charged semi-flexible amphiphilic model and the TIP5P model of water are used in our simulations [J. Chem. Phys. 129, 164901 (2008)]. We calculate the diffusion coefficients, reorientational dynamics and the atomic density profile of water molecules as a function of the number of water molecules per amphiphilic (nw). We also analyse the reorientational motion of the amphiphilics and  determine a strong correlation between the dynamics of water molecules and the translational and reorientational dynamics of the amphiphilics, as well as a correlation between the reorientational dynamics of the amphiphilics belonging to the  upper and lower halves of the studied thin films.
Fil: Di Napoli, Solange Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Gamba, Z.. Comisión Nacional de Energía Atómica; Argentina
Materia
CONFINED WATER
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:11336/53712
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Correlated dynamics of water and amphiphilic molecules in thin Newton black filmsDi Napoli, Solange MarielGamba, Z.CONFINED WATERhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The dynamical properties of amphiphilics in Newton black films, as well as those of the water confined between the two charged hydrophilic surfaces, have been calculated via a series of molecular dynamic calculations in several films with different water content. A charged semi-flexible amphiphilic model and the TIP5P model of water are used in our simulations [J. Chem. Phys. 129, 164901 (2008)]. We calculate the diffusion coefficients, reorientational dynamics and the atomic density profile of water molecules as a function of the number of water molecules per amphiphilic (nw). We also analyse the reorientational motion of the amphiphilics and  determine a strong correlation between the dynamics of water molecules and the translational and reorientational dynamics of the amphiphilics, as well as a correlation between the reorientational dynamics of the amphiphilics belonging to the  upper and lower halves of the studied thin films.Fil: Di Napoli, Solange Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Gamba, Z.. Comisión Nacional de Energía Atómica; ArgentinaAmerican Institute of Physics2010-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/53712Di Napoli, Solange Mariel; Gamba, Z.; Correlated dynamics of water and amphiphilic molecules in thin Newton black films; American Institute of Physics; Journal of Chemical Physics; 132; 7; 2-2010; 751011-7510170021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3302133info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.3302133info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:44:21Zoai:ri.conicet.gov.ar:11336/53712instacron: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:34982025-09-03 09:44:21.284CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Correlated dynamics of water and amphiphilic molecules in thin Newton black films
title Correlated dynamics of water and amphiphilic molecules in thin Newton black films
spellingShingle Correlated dynamics of water and amphiphilic molecules in thin Newton black films
Di Napoli, Solange Mariel
CONFINED WATER
title_short Correlated dynamics of water and amphiphilic molecules in thin Newton black films
title_full Correlated dynamics of water and amphiphilic molecules in thin Newton black films
title_fullStr Correlated dynamics of water and amphiphilic molecules in thin Newton black films
title_full_unstemmed Correlated dynamics of water and amphiphilic molecules in thin Newton black films
title_sort Correlated dynamics of water and amphiphilic molecules in thin Newton black films
dc.creator.none.fl_str_mv Di Napoli, Solange Mariel
Gamba, Z.
author Di Napoli, Solange Mariel
author_facet Di Napoli, Solange Mariel
Gamba, Z.
author_role author
author2 Gamba, Z.
author2_role author
dc.subject.none.fl_str_mv CONFINED WATER
topic CONFINED WATER
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 dynamical properties of amphiphilics in Newton black films, as well as those of the water confined between the two charged hydrophilic surfaces, have been calculated via a series of molecular dynamic calculations in several films with different water content. A charged semi-flexible amphiphilic model and the TIP5P model of water are used in our simulations [J. Chem. Phys. 129, 164901 (2008)]. We calculate the diffusion coefficients, reorientational dynamics and the atomic density profile of water molecules as a function of the number of water molecules per amphiphilic (nw). We also analyse the reorientational motion of the amphiphilics and  determine a strong correlation between the dynamics of water molecules and the translational and reorientational dynamics of the amphiphilics, as well as a correlation between the reorientational dynamics of the amphiphilics belonging to the  upper and lower halves of the studied thin films.
Fil: Di Napoli, Solange Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Gamba, Z.. Comisión Nacional de Energía Atómica; Argentina
description The dynamical properties of amphiphilics in Newton black films, as well as those of the water confined between the two charged hydrophilic surfaces, have been calculated via a series of molecular dynamic calculations in several films with different water content. A charged semi-flexible amphiphilic model and the TIP5P model of water are used in our simulations [J. Chem. Phys. 129, 164901 (2008)]. We calculate the diffusion coefficients, reorientational dynamics and the atomic density profile of water molecules as a function of the number of water molecules per amphiphilic (nw). We also analyse the reorientational motion of the amphiphilics and  determine a strong correlation between the dynamics of water molecules and the translational and reorientational dynamics of the amphiphilics, as well as a correlation between the reorientational dynamics of the amphiphilics belonging to the  upper and lower halves of the studied thin films.
publishDate 2010
dc.date.none.fl_str_mv 2010-02
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/11336/53712
Di Napoli, Solange Mariel; Gamba, Z.; Correlated dynamics of water and amphiphilic molecules in thin Newton black films; American Institute of Physics; Journal of Chemical Physics; 132; 7; 2-2010; 751011-751017
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/53712
identifier_str_mv Di Napoli, Solange Mariel; Gamba, Z.; Correlated dynamics of water and amphiphilic molecules in thin Newton black films; American Institute of Physics; Journal of Chemical Physics; 132; 7; 2-2010; 751011-751017
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/doi/10.1063/1.3302133
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.3302133
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
_version_ 1842268660510490624
score 13.13397

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