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

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.

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

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: United States of America
• Confidentiality degree: is not subject to a state or trade secret
• WWW: 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
• Tags: ok, rivok
• Tags: International impact, Reviewed

Abstract

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