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

J 2012

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

VÁCHA, Robert a Sylvie ROKE

Základní údaje

Originální název

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

Autoři

VÁCHA, Robert (203 Česká republika, garant, domácí) a Sylvie ROKE (528 Nizozemské království)

Vydání

Journal of Physical Chemistry B, WASHINGTON, AMER CHEMICAL SOC, 2012, 1520-6106

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.607

Kód RIV

RIV/00216224:14740/12:00061199

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1021/jp304900z

UT WoS

000309375500016

Klíčová slova anglicky

FREQUENCY VIBRATIONAL SPECTROSCOPY; NEWTON BLACK FILMS; MOLECULAR-DYNAMICS SIMULATIONS; AIR/WATER INTERFACE; GENERATION SPECTROSCOPY; SURFACTANT MONOLAYERS; COMPUTER-SIMULATIONS; AQUEOUS INTERFACE; LIQUID INTERFACES; IONIC SURFACTANTS

Štítky

ok, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 6. 4. 2013 20:57, Olga Křížová

Anotace

V originále

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 "froze", 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 "frozen" decane-water agree well with experimental data of DS- ions at the hexadecane droplet water interface. This suggests that the orientation of longer alkane molecules is predominantly parallel to the interface and that, at low coverages, DS- ions follow the orientation of oil molecules.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

286154, interní kód MU

Název: SYLICA - Synergies of Life and Material Sciences to Create a New Future (Akronym: SYLICA)

Investor: Evropská unie, SYLICA - Synergies of Life and Material Sciences to Create a New Future, Kapacity

Citovat

VÁCHA, Robert a Sylvie ROKE. Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study. Journal of Physical Chemistry B. WASHINGTON: AMER CHEMICAL SOC, 2012, roč. 116, č. 39, s. 11936-11942. ISSN 1520-6106. Dostupné z: https://dx.doi.org/10.1021/jp304900z.

@article{1067803,
   author = {Vácha, Robert and Roke, Sylvie},
   article_location = {WASHINGTON},
   article_number = {39},
   doi = {http://dx.doi.org/10.1021/jp304900z},
   keywords = {FREQUENCY VIBRATIONAL SPECTROSCOPY; NEWTON BLACK FILMS; MOLECULAR-DYNAMICS SIMULATIONS; AIR/WATER INTERFACE; GENERATION SPECTROSCOPY; SURFACTANT MONOLAYERS; COMPUTER-SIMULATIONS; AQUEOUS INTERFACE; LIQUID INTERFACES; IONIC SURFACTANTS},
   language = {eng},
   issn = {1520-6106},
   journal = {Journal of Physical Chemistry B},
   title = {Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study},
   url = {http://pubs.acs.org/doi/abs/10.1021/jp304900z},
   volume = {116},
   year = {2012}
}

TY  - JOUR
ID  - 1067803
AU  - Vácha, Robert - Roke, Sylvie
PY  - 2012
TI  - Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study
JF  - Journal of Physical Chemistry B
VL  - 116
IS  - 39
SP  - 11936-11942
EP  - 11936-11942
PB  - AMER CHEMICAL SOC
SN  - 15206106
KW  - FREQUENCY VIBRATIONAL SPECTROSCOPY
KW  - NEWTON BLACK FILMS
KW  - MOLECULAR-DYNAMICS SIMULATIONS
KW  - AIR/WATER INTERFACE
KW  - GENERATION SPECTROSCOPY
KW  - SURFACTANT MONOLAYERS
KW  - COMPUTER-SIMULATIONS
KW  - AQUEOUS INTERFACE
KW  - LIQUID INTERFACES
KW  - IONIC SURFACTANTS
UR  - http://pubs.acs.org/doi/abs/10.1021/jp304900z
L2  - http://pubs.acs.org/doi/abs/10.1021/jp304900z
N2  - 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 "froze", 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 "frozen" decane-water agree well with experimental data of DS- ions at the hexadecane droplet water interface. This suggests that the orientation of longer alkane molecules is predominantly parallel to the interface and that, at low coverages, DS- ions follow the orientation of oil molecules.
ER  -

VÁCHA, Robert a Sylvie ROKE. Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study. \textit{Journal of Physical Chemistry B}. WASHINGTON: AMER CHEMICAL SOC, 2012, roč.~116, č.~39, s.~11936-11942. ISSN~1520-6106. Dostupné z: https://dx.doi.org/10.1021/jp304900z.

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