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

被引:30
|
作者
Vacha, Robert [1 ,2 ]
Roke, Sylvie [3 ]
机构
[1] Masaryk Univ, Fac Sci, Natl Ctr Biomol Res, Brno 62500, Czech Republic
[2] Masaryk Univ, CEITEC Cent European Inst Technol, Brno 62500, Czech Republic
[3] Ecole Polytech Fed Lausanne, Sch Engn STI, Inst Bioengn IBI, Lab Fundamental BioPhoton LBP, CH-1015 Lausanne, Switzerland
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2012年 / 116卷 / 39期
基金
欧洲研究理事会; 瑞士国家科学基金会;
关键词
FREQUENCY VIBRATIONAL SPECTROSCOPY; NEWTON BLACK FILMS; MOLECULAR-DYNAMICS SIMULATIONS; AIR/WATER INTERFACE; GENERATION SPECTROSCOPY; SURFACTANT MONOLAYERS; COMPUTER-SIMULATIONS; AQUEOUS INTERFACE; LIQUID INTERFACES; IONIC SURFACTANTS;
D O I
10.1021/jp304900z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:11936 / 11942
页数:7
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