About: Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://pubs.acs.org/doi/abs/10.1021/jp304900z
Description	Using molecular dynamics simulations, we have studied the water vapor and water oil (decane) interfaces of aqueous solutions of sodium dodecyl sulfate (SDS). The water vapor interface is often used as a model for water oil (hydrophobic) interfaces, yet we observe that the behavior of amphiphilic DS- ions at these two interfaces is very different. Specifically, on a water vapor interface, SDS forms aggregates at low coverages, while it is homogeneously distributed on the water oil interface. Two decane parametrizations resulted in dramatically different conformations: decane parametrized based on a GROMOS force field %22froze%22, while decane parametrized with a TraPPE force field remained liquid at 300 K. The calculated effective second-order susceptibilities and nonlinear sum frequency scattering intensities of DS- ions at the %22frozen%22 decane-water agree well with experimental data of DS- ions at the hexadecane droplet water interface. Using molecular dynamics simulations, we have studied the water vapor and water oil (decane) interfaces of aqueous solutions of sodium dodecyl sulfate (SDS). The water vapor interface is often used as a model for water oil (hydrophobic) interfaces, yet we observe that the behavior of amphiphilic DS- ions at these two interfaces is very different. Specifically, on a water vapor interface, SDS forms aggregates at low coverages, while it is homogeneously distributed on the water oil interface. Two decane parametrizations resulted in dramatically different conformations: decane parametrized based on a GROMOS force field %22froze%22, while decane parametrized with a TraPPE force field remained liquid at 300 K. The calculated effective second-order susceptibilities and nonlinear sum frequency scattering intensities of DS- ions at the %22frozen%22 decane-water agree well with experimental data of DS- ions at the hexadecane droplet water interface. (en)
Title	Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study (en)
skos:prefLabel	Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study (en)
skos:notation	RIV/00216224:14740/12:00061199!RIV13-MSM-14740___
http://linked.open...avai/predkladatel	Středoevropský technologický institut
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068)
http://linked.open...iv/cisloPeriodika	39
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Vácha, Robert
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	168892
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/12:00061199
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	FREQUENCY VIBRATIONAL SPECTROSCOPY; NEWTON BLACK FILMS; MOLECULAR-DYNAMICS SIMULATIONS; AIR/WATER INTERFACE; GENERATION SPECTROSCOPY; SURFACTANT MONOLAYERS; COMPUTER-SIMULATIONS; AQUEOUS INTERFACE; LIQUID INTERFACES; IONIC SURFACTANTS (en)
http://linked.open.../riv/klicoveSlovo	COMPUTER-SIMULATIONS AIR/WATER INTERFACE AQUEOUS INTERFACE FREQUENCY VIBRATIONAL SPECTROSCOPY GENERATION SPECTROSCOPY IONIC SURFACTANTS LIQUID INTERFACES NEWTON BLACK FILMS SURFACTANT MONOLAYERS MOLECULAR-DYNAMICS SIMULATIONS
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[B8F927987F9E]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	116
http://linked.open...iv/tvurceVysledku	Vácha, Robert Roke, Sylvie
http://linked.open...ain/vavai/riv/wos	000309375500016
issn	1520-6106
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp304900z
http://localhost/t...ganizacniJednotka	14740
is http://linked.open...avai/riv/vysledek of	Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study

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