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

J 2012

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

VÁCHA, Robert and Sylvie ROKE

Basic information

Original name

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

Authors

VÁCHA, Robert (203 Czech Republic, guarantor, belonging to the institution) and Sylvie ROKE (528 Netherlands)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 3.607

RIV identification code

RIV/00216224:14740/12:00061199

Organization unit

Central European Institute of Technology

DOI

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

UT WoS

000309375500016

Keywords in English

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

Abstract

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.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

286154, interní kód MU

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

Investor: European Union, Capacities

Citovat

VÁCHA, Robert and Sylvie ROKE. Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study. Journal of Physical Chemistry B. WASHINGTON: AMER CHEMICAL SOC, 2012, vol. 116, No 39, p. 11936-11942. ISSN 1520-6106. Available from: 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 and Sylvie ROKE. Sodium Dodecyl Sulfate at Water-Hydrophobic Interfaces: A Simulation Study. \textit{Journal of Physical Chemistry B}. WASHINGTON: AMER CHEMICAL SOC, 2012, vol.~116, No~39, p.~11936-11942. ISSN~1520-6106. Available from: https://dx.doi.org/10.1021/jp304900z.

Detailed Information on Publication Record