An AOT reverse micelle in a medium of supercritical carbon dioxide

Mudzhikova, G. V.; Brodskaya, E. N.

doi:10.1134/s1061933x15030126

Cited by 6 publications

(3 citation statements)

References 33 publications

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“…Inspired by above perspective, an origin idea is that whether we can use this function of C 8 Benz to connect two dumbbell-like RMs and further generate a long wormlike RM. Unfortunately, the wormlike RMs are not shown in both simulation − ,, and experimental , studies. To design wormlike RMs, it is necessary to enhance the active of C 8 Benz in this self-assembly system.…”

Section: Resultsmentioning

confidence: 99%

“…When the RMs present a rodlike or wormlike shape, they could effective thicken the scCO 2 fluid and thus improve the viscosity and solubility of scCO 2 . Drive by this issue of practical importance, numerous experimental − and theoretical − work has been devoted to find surfactants with an appropriate aggregation behavior and generating wormlike RMs.…”

Section: Introductionmentioning

confidence: 99%

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Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂

et al. 2017

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Forming wormlike reverse micelles (RMs) by hydrocarbon surfactant self-assembly is an economic and environmental strategy to improve the physicochemical properties of supercritical carbon dioxide (scCO), but it remains challenging. Introducing cosurfactant in hydrocarbon surfactant self-assembly system is a potential method to generate wormlike RMs. Here, adopting molecular dynamics simulations, we performed hydrocarbon surfactant (TC14) self-assembly with introducing cosurfactants (CBenz). It is found that adding the CBenz molecules will induce the spherical RMs to a short rodlike form. In this case, the microstructure of the short rodlike RMs shows a dumbbell-like form that is composed by three parts including a middle part of CBenz and two parts of TC14 aggregation at both ends of rodlike RMs, which is regarded as the origin of RMs shape transition. Further, the analysis of free energy for RMs fusion indicates that the high fusion ability of CBenz aggregation drives the formation of the dumbbell-like RMs. Accordingly, enhancing the affinity of the CBenz is found to be effective strategy to further fusion of rodlike RMs in end-to-end manner, yielding a wormlike RMs with a beads-on-a-string structure. It is expected that this work will provide a valuable information for design the hydrocarbon wormlike RMs and facilitate the potential application of scCO.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂

et al. 2017

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“…Molecular simulation has recently been widely employed to evaluate the nanoscale interaction among molecules. − Molecular dynamics simulations of the structural properties of various surfactants at the scCO 2 /water interface have shown that fluorinated surfactants can be used as stable cosolvents to disperse nanoparticles in scCO 2 and that the strong electron dipole of the carbon–fluorine bond can improve the CO 2 -philicity of the surfactant. , Stone et al studied the behavior of DiH8 and DiF8 surfactants at the water/CO 2 interface , and found that fluorinated surfactants (DiF8) typically have larger free volumes. According to our preliminary study, the functionalization of the surfactant tail is key to improving the CO 2 -philicity, and the vast majority of surfactants possess alkane chain segments.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Zhang

Yin

et al. 2020

Langmuir

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Carbon dioxide (CO 2 )-philic surfactants have broad application prospects in organic synthesis, fracture-enhanced oil recovery, polymerization, extraction, and other fields and can be used to enhance the viscosity of supercritical CO 2 (scCO 2 ). In this work, the relationship between the functional group of the surfactant tail and CO 2 -philicity is studied from a new perspective using density functional theory. Three common functional group types (fluorinated, oxidative, and methyl groups) were investigated. The analysis of binding energy demonstrates that all three types of functional groups can improve the CO 2 -philicity of the surfactant. Among these three kinds of functional groups, the strongest interaction with CO 2 molecules is observed for oxidative functional groups followed by semifluorinated, fluorinated, and methyl groups. However, the CO 2 molecules tend to be adsorbed onto the middle segment of the oxidative group, and the intrusion of the CO 2 molecules results in the low solubility of oxidative surfactants. In contrast, fluorinated and methyl groups interact with CO 2 at the end of the surfactant tail. As a result, the fluorinated surfactants show the best solubility in CO 2 . Therefore, the solubility of a surfactant in CO 2 is not only related to the interaction strength between the surfactant and CO 2 , it also depends on the interaction structure. The results of this study provide a new strategy for evaluating surfactant CO 2 -philicity and provide guidance for the design of surfactants with high solubility in scCO 2 .

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Comprehensive review on physical properties of supercritical carbon dioxide calculated by molecular simulation

Liao

Zhang

et al. 2023

Korean J. Chem. Eng.

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An AOT reverse micelle in a medium of supercritical carbon dioxide

Cited by 6 publications

References 33 publications

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂

Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Comprehensive review on physical properties of supercritical carbon dioxide calculated by molecular simulation

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An AOT reverse micelle in a medium of supercritical carbon dioxide

Cited by 6 publications

References 33 publications

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO2

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO2

Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Comprehensive review on physical properties of supercritical carbon dioxide calculated by molecular simulation

Contact Info

Product

Resources

About

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂