Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage

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We extend our previous molecular dynamics experiments [Rodriguez, J. Phys. Chem. B 109, 24427 (2005)] to the analysis of the adsorption of catanionic surfactants at water/air interfaces, at a surfactant coverage close to that of the saturated monolayer: 30.3 Å2 per headgroup. The mix...

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Autores principales:	Clavero, E., Rodriguez, J., Laria, D.
Formato:	Artículo publishedVersion
Publicado:	2007
Materias:	Adsorption Density (specific gravity) Molecular dynamics Phase interfaces Substrates Dodecytrimethylammonium Interfacial domains Tessellation Water/air interfaces Cationic surfactants
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v127_n12_p_Clavero https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v127_n12_p_Clavero_oai
Aporte de:	Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires

id	I28-R145-paper_00219606_v127_n12_p_Clavero_oai
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spelling	I28-R145-paper_00219606_v127_n12_p_Clavero_oai2024-08-16 Clavero, E. Rodriguez, J. Laria, D. 2007 We extend our previous molecular dynamics experiments [Rodriguez, J. Phys. Chem. B 109, 24427 (2005)] to the analysis of the adsorption of catanionic surfactants at water/air interfaces, at a surfactant coverage close to that of the saturated monolayer: 30.3 Å2 per headgroup. The mixture of surfactants investigated corresponds to equal amounts of dodecytrimethylammonium (DTA) and dodecylsulfate (DS). The structure of the interface is analyzed in terms of the local densities and orientational correlations of all relevant interfacial species. In accordance with experimental evidence, the DTA headgroups penetrate deeper into the aqueous substrate than the DS ones, although the average positions of all headgroups, with respect to the interface, lie in positions somewhat more external than the ones observed at lower coverages. Average tail tilts are close to 45°. The characteristics of the headgroup-water substrate correlations are also analyzed using a tessellation procedure of the interface. The density and polarization responses of the interfacial domains closest to the DS headgroups are enhanced, compared to those adjacent to the DTA detergents. Dynamical aspects related to the diffusion and to the orientational correlations of different water layers in close contact with the surfactant are also investigated. © 2007 American Institute of Physics. Fil:Clavero, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Rodriguez, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v127_n12_p_Clavero info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2007;127(12) Adsorption Density (specific gravity) Molecular dynamics Phase interfaces Substrates Dodecytrimethylammonium Interfacial domains Tessellation Water/air interfaces Cationic surfactants Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v127_n12_p_Clavero_oai
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-145
collection	Repositorio Digital de la Universidad de Buenos Aires (UBA)
topic	Adsorption Density (specific gravity) Molecular dynamics Phase interfaces Substrates Dodecytrimethylammonium Interfacial domains Tessellation Water/air interfaces Cationic surfactants
spellingShingle	Adsorption Density (specific gravity) Molecular dynamics Phase interfaces Substrates Dodecytrimethylammonium Interfacial domains Tessellation Water/air interfaces Cationic surfactants Clavero, E. Rodriguez, J. Laria, D. Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage
topic_facet	Adsorption Density (specific gravity) Molecular dynamics Phase interfaces Substrates Dodecytrimethylammonium Interfacial domains Tessellation Water/air interfaces Cationic surfactants
description	We extend our previous molecular dynamics experiments [Rodriguez, J. Phys. Chem. B 109, 24427 (2005)] to the analysis of the adsorption of catanionic surfactants at water/air interfaces, at a surfactant coverage close to that of the saturated monolayer: 30.3 Å2 per headgroup. The mixture of surfactants investigated corresponds to equal amounts of dodecytrimethylammonium (DTA) and dodecylsulfate (DS). The structure of the interface is analyzed in terms of the local densities and orientational correlations of all relevant interfacial species. In accordance with experimental evidence, the DTA headgroups penetrate deeper into the aqueous substrate than the DS ones, although the average positions of all headgroups, with respect to the interface, lie in positions somewhat more external than the ones observed at lower coverages. Average tail tilts are close to 45°. The characteristics of the headgroup-water substrate correlations are also analyzed using a tessellation procedure of the interface. The density and polarization responses of the interfacial domains closest to the DS headgroups are enhanced, compared to those adjacent to the DTA detergents. Dynamical aspects related to the diffusion and to the orientational correlations of different water layers in close contact with the surfactant are also investigated. © 2007 American Institute of Physics.
format	Artículo Artículo publishedVersion
author	Clavero, E. Rodriguez, J. Laria, D.
author_facet	Clavero, E. Rodriguez, J. Laria, D.
author_sort	Clavero, E.
title	Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage
title_short	Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage
title_full	Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage
title_fullStr	Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage
title_full_unstemmed	Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage
title_sort	computer simulations of catanionic surfactants adsorbed at air/water interfaces. ii. full coverage
publishDate	2007
url	http://hdl.handle.net/20.500.12110/paper_00219606_v127_n12_p_Clavero https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v127_n12_p_Clavero_oai
work_keys_str_mv	AT claveroe computersimulationsofcatanionicsurfactantsadsorbedatairwaterinterfacesiifullcoverage AT rodriguezj computersimulationsofcatanionicsurfactantsadsorbedatairwaterinterfacesiifullcoverage AT lariad computersimulationsofcatanionicsurfactantsadsorbedatairwaterinterfacesiifullcoverage
_version_	1809356783341273088

Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage

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