Contribution of Different Molecules and Moieties to the Surface Tension in Aqueous Surfactant Solutions

Hantal, György; Sega, Marcello; Horvai, George; Jedlovszky, Pál

doi:10.1021/acs.jpcc.9b02553

Cited by 37 publications

(42 citation statements)

References 83 publications

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“…The DS − ions, alkali counterions, and water molecules were described by the GROMOS96 [70,71] and KBFF [72] force fields and by the rigid, three-site SPC/E potential [73], respectively. The choice of the KBFF model of the counterions instead of GROMOS96, used in our previous publication [56], is dictated by the fact that, unlike GROMOS96, KBFF parameters are available for the full set of the alkali cations [72]. CH 2 and CH 3 groups of the DS − ions were treated as united atoms.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Simulations were started from the final configuration of the simulation of the Na + DS − solution reported in our previous paper [56]. The systems were further equilibrated for 10 ns.…”

Section: Computational Detailsmentioning

confidence: 99%

“…In a recent study, we addressed this question for various surfactants at several surface densities and obtained the rather surprising result that, in the case of ionic surfactants, the counterions play a key role in this respect [56]. Even more strikingly, counterions were found to play opposing roles in the cases of two surfactants considered.…”

Section: Introductionmentioning

confidence: 98%

“…More specifically, considering a saturated aqueous surface, the Na + counterion of the dodecyl sulfate (DS − ) anionic surfactant contributed 760%, while the Cl − counterion of the dodecyl trimethyl ammonium (DTA + ) surfactant cation contributed −240% to the surface tension of the corresponding system. These huge contributions were found to be partly compensated by those of the water molecules and surfactant heads, indicating that in the former and latter systems, water molecules and Cl − counterions, respectively, experience a much more favorable environment at the vicinity of the surface than in the bulk liquid phase [56].…”

Section: Introductionmentioning

confidence: 99%

“…On the other hand, the validity of the chosen model always has to be checked by comparing its relevant, measurable properties with existing experimental data. However, while numerous properties of the surface of aqueous solutions of a number of different surfactant molecules have been investigated in detail both by experimental and computer simulation methods in the past decades, the question of how different molecules contribute to the surface tension has scarcely been studied both for surfactant solutions [56] and for other systems [2,57].…”

Section: Introductionmentioning

confidence: 99%

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Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Hantal

Sega

Horvai

et al. 2020

Colloids and Interfaces

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We have investigated the surface tension contributions of the counterions, surfactant headgroups and tails, and water molecules in aqueous alkali dodecyl sulfate (DS) solutions close to the saturated surface concentration by analyzing the lateral pressure profile contribution of these components using molecular dynamics simulations. For this purpose, we have used the combination of two popular force fields, namely KBFF for the counterions and GROMOS96 for the surfactant, which are both parameterized for the SPC/E water model. Except for the system containing Na+ counterions, the surface tension of the surfactant solutions has turned out to be larger rather than smaller than that of neat water, showing a severe shortcoming of the combination of the two force fields. We have traced back this failure of the potential model combination to the unphysically strong attraction of the KBFF counterions, except for Na+, to the anionic head of the surfactants. Despite this failure of the model, we have observed a clear relation between the soft/hard character (in the sense of the Hofmeister series) and the surface tension contribution of the counterions, which, given the above limitations of the model, can only be regarded as an indicative result. We emphasize that the obtained results, although in a twisted way, clearly stress the crucial role the counterions of ionic surfactants play in determining the surface tension of the aqueous surfactant solutions.

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Section: Computational Detailsmentioning

confidence: 99%

“…Simulations were started from the final configuration of the simulation of the Na + DS − solution reported in our previous paper [56]. The systems were further equilibrated for 10 ns.…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Hantal

Sega

Horvai

et al. 2020

Colloids and Interfaces

Self Cite

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Bioinspired Slippery Surfaces for Liquid Manipulation from Tiny Droplet to Bulk Fluid

Wang,

Ma,

Zhu

et al. 2024

Advanced Materials

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Slippery surfaces, which originate in nature with special wettability, have drawn a great deal of attention for both fundamental research and practical applications in a variety of fields due to their unique characteristics of super‐low liquid friction and adhesion. Although the research of bioinspired slippery surfaces is in its infancy, it is a rapidly growing and enormously promising field. Herein, we present a systematic review of recent progress in bioinspired slippery surfaces, beginning with a brief introduction of several typical creatures with slippery property in nature. Subsequently, a detailed discussion the basic concepts of the wetting, friction and drag from micro and macro aspects and focus on the underlying slippery mechanism. We next summarize state‐of‐the‐art developments of the three categories of slippery surfaces of air‐trapped, liquid‐infused and liquid‐like slippery surfaces, including materials, design principles and preparation methods of slippery surfaces and highlight the emerging applications. Finally, the current challenges and future prospects of various slippery surfaces are addressed.This article is protected by copyright. All rights reserved

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Effects of Charged Surfactants on Interfacial Water Structure and Macroscopic Properties of the Air‐Water Interface

Nguyen,

Raji,

Nguyen

et al. 2023

ChemPhysChem

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Surfactants are used to control the macroscopic properties of air‐water interfaces. However, the link between the molecular structure of surfactant adsorption and macroscopic properties is poorly understood. Using sum‐frequency generation spectroscopy and molecular dynamics simulation, we show that two ionic surfactants (dodecyl trimethylammonium bromide and sodium dodecyl sulphate) with the same carbon chain lengths and head group charge magnitude (but different signs) can interact and reorient interfacial water molecules differently. DTAB forms a thicker but sparser interfacial layer than SDS. It is due to the deep penetration into the adsorption zone of Br‐ counterions compared to smaller Na+ ones, and also due to the flip‐flop orientation of water molecules. SDS alters two distinctive interfacial water layers into a layer where H+ points to the air, forming strong hydrogen bonding with the sulphate headgroup. In contrast, only weaker dipole‐dipole interactions with the DTAB headgroup are formed as they reorient water molecules with H+ point down to water. Hence, with more molecules adsorbed at the interface, SDS builds up a higher interfacial pressure than DTAB, producing lower surface tension and higher foam stability at a similar bulk concentration. Our findings offer improved knowledge for understanding various processes in the industry and nature.

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Contribution of Different Molecules and Moieties to the Surface Tension in Aqueous Surfactant Solutions

Cited by 37 publications

References 83 publications

Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Bioinspired Slippery Surfaces for Liquid Manipulation from Tiny Droplet to Bulk Fluid

Effects of Charged Surfactants on Interfacial Water Structure and Macroscopic Properties of the Air‐Water Interface

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