Molecular dynamics simulation of sodium dodecylsulfate (SDS) bilayers

Zhang, Hongshu; Yuan, Shiling; Sun, Jichao; Liu, Jianqiang; Li, Haiping; Du, Na; Hou, Wanguo

doi:10.1016/j.jcis.2017.07.042

Cited by 19 publications

(13 citation statements)

References 55 publications

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“…0.81, 0.89, and 0.92, respectively. Similar interdigitated structures were suggested for other vesicles in our previous reports 30,33,48 and in the literature. 49,50 For clarity, the parameter values of C n TAB bilayers are listed in Table 1.…”

Section: Soft Matter Papersupporting

confidence: 91%

Vesicle formation of single-tailed amphiphilic alkyltrimethylammonium bromides in water induced by dehydration–rehydration

Gong

Hou

2022

Soft Matter

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Section: Soft Matter Papersupporting

confidence: 91%

Vesicle formation of single-tailed amphiphilic alkyltrimethylammonium bromides in water induced by dehydration–rehydration

Gong

Hou

2022

Soft Matter

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“…The pores drifted around the bilayer surface, and morphed in shape and size. Similar pore formation has also been observed in MD studies of other surfactant bilayers. ,− Senac et al suggested that the pores in their simulated C m E n bilayers are realistic, and they can be used to explain the NMR-derived order parameters. Others, like Marrink et al, found that water pores formed during the lipid self-assembly were merely transient.…”

Section: Resultssupporting

confidence: 62%

Structural Insights into Self-Assembled Aerosol-OT Aggregates in Aqueous Media Using Atomistic Molecular Dynamics

2021

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In water, the surfactant dioctyl sulfosuccinate (Aerosol-OT or AOT) exhibits diverse aggregate structures, ranging from micelles to lamella. An atomic-level understanding, however, of the formation and structure of these aggregates is lacking. Herein, using atomistic molecular dynamics (MD) with microsecond-long simulations, self-assembly of AOT in water is studied for concentrations of 1, 7.2, and 20 wt % at 293 K and for 7.2 wt % at 353 K. Assembly proceeds through stepwise association and dissociation of single AOT molecules, and the fusion and fission of AOT clusters. At 293 K, AOT self-assembles into either (i) spherical micelles (1 wt %), (ii) biphasic systems consisting of rod-like and prolate spheroidal micelles (7.2 wt %), or (iii) bilayers (20 wt %). We hypothesize that the observed rod-like structure is a precursor to lamellar microdomains found experimentally in biphasic dispersions. Increasing temperature to 353 K at 7.2 wt % results in a system consisting of prolate micelles but no rod-like micelles. Simulated phase behavior agrees with previously published experimental observations. Individual aggregates formed during self-assembly are identified using graph theory. Structural metrics of these aggregates like the radius of gyration, shape anisotropy, and prolateness are presented. Trends in structural metrics quantitatively reflect how shapes and sizes of AOT aggregates vary with surfactant concentration and temperature. These simulations provide deeper insight into open questions in the scientific community and demonstrate a method to generate physics-based micelle structures that can be used to rationalize experimental observations.

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“…The larger the adsorption amount of surfactant molecules, the tighter the monolayers are arranged on the interface and the higher the interface strength. Moreover, in addition to the formation of a monolayer layer mode, more complex arrangements of the surfactant molecules such as interdigitated bilayer, double layer, 3D surface micelle, etc., are anticipated to be generated as the SDS concentration increases, [ 35,36 ] which sets a free energy barrier to prevent the vacuole from rupture. The above two factors jointly determine that more adsorption of surfactant is beneficial to prolong the lifetime and maintain the vacuole, while the surface tension alone cannot fully characterize the stability of the system.…”

Section: Resultsmentioning

confidence: 99%

Liquid Metal Vacuoles

Zhao

Liu

2022

Adv Materials Inter

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In the field of interfacial science, the formation, maintenance and rupture theory of bubble gas-liquid two-phase interface has been an important basic scientific issue. Compared to soapy water, it is impossible to blow bubbles only with pure water since the interaction between water molecules is too strong, making it more inclined to form water droplets. The addition of soap makes it easier to form and maintain bubbles. However, even with the help of surfactants, beautiful soap bubbles are fleeting and rather easily destroyed. This is because the bubble is a thermodynamically unstable system with a high surface Gibbs function. [4] When the bubble is formed, the gas-liquid interface area and the interfacial free energy of the system increases. Therefore, the formation of bubbles is a thermodynamically nonspontaneous process that requires external work on the system. Overall, the addition of surfactants can reduce the gas-liquid interfacial tension, thus reducing the energy consumption when blowing bubbles, which is beneficial to the formation and stability of bubbles. [5] In addition, the more important role of the surfactant lies in that its molecules can form an oriented monolayer on the gas-liquid interface, with the polar end points to the water. The more tightly the surfactants are arranged on the fluid surface, the firmer the interfacial film and the more stable the bubbles.Water is usually adopted in traditional bubble studies because of its inherently low surface tension (≈70 mN m −1 ) and the ability of surfactants to further reduce the surface tension. While in this work, we propose to introduce a high-surface-tension liquid metal (LM) fluid and study the formation of membrane structure in a solution (S) environment. Among the many possible LM candidates, gallium-based low-melting-point LM has received extensive attention in recent years, since it combines the virtues of liquid, such as fluidity, flexibility, and deformability with the advantages of metals, like high electrical conductivity and heat conductivity. [6] Besides, gallium-based alloys are nontoxic and all components have a very low vapor pressure at elevated temperature, which permits safe handling. [7] Owing to these outstanding merits, LM is believed to be an alternative material to realize numerous functions and has therefore been applied in a variety of significant areas, [8][9][10] including device cooling, flexible electronics, deformable antennas, biomedical technology, 3D print, etc. Besides, LM has been found to display a wealth of surface and interface phenomena since such a Conventional bubbles are generally made of an outside water film and the interior air, and their formation and rupture involve rich scientific knowledge. An intriguing question is what would happen if the water film and air of such bubbles were replaced by completely different fluids? Here, a high-surfacetension liquid metal-solution bilayer is introduced into the two-phase interface system, and a new conceptual hybrid vacuole consisting of a liquid metal outer...

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Molecular dynamics simulation of sodium dodecylsulfate (SDS) bilayers

Cited by 19 publications

References 55 publications

Vesicle formation of single-tailed amphiphilic alkyltrimethylammonium bromides in water induced by dehydration–rehydration

Vesicle formation of single-tailed amphiphilic alkyltrimethylammonium bromides in water induced by dehydration–rehydration

Structural Insights into Self-Assembled Aerosol-OT Aggregates in Aqueous Media Using Atomistic Molecular Dynamics

Liquid Metal Vacuoles

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