Effect of Gemini surfactant structure on water/oil interfacial properties: A dissipative particle dynamics study

Wen, Zhen; Xiao, Peiwen; Wang, Pingmei; Han, Xue; Ma, Jule; Zhao, Shuangliang

doi:10.1016/j.ces.2022.117466

Cited by 24 publications

(5 citation statements)

References 64 publications

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“…DPD can visualize the temporal and spatial variations of the involved beads; − therefore, it has been applied to evaluate and predict the solution-phase behaviors during processes such as solvent mixing and drug loading . In the present work, DPD simulation was first introduced to depict the oiling-out phase behavior of the drugs.…”

Section: Resultsmentioning

confidence: 99%

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Sun,

Gao,

et al. 2024

ACS Sustainable Chem. Eng.

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Hydrogel encapsulation of hydrophobic drugs is challenging because the hydrophilic nature of hydrogel is highly likely to result in a low loading efficiency (LE), and complex encapsulation procedures are usually inevitable in the previously reported encapsulation approaches. The objective of this study is to develop a highly efficient and ecofriendly technique for embedding hydrophobic drugs in hydrogels and provide a good guide to instruct the process design. Through the combination of oiling-out crystallization and ionotropic gelation, drug-loaded hydrogel beads were prepared via an organic solvent-free method, achieving an impressive LE of 83.3%. Apart from encapsulation of a single drug, this technique also allows the incorporation of dual drugs in the hydrogel matrix via a simple heating− cooling operation. The hydrogel encapsulation of multicomponent drug microparticles is expected to realize combination therapy, thus offering another promising way to reduce the drug dosage and minimize potential side effects. Furthermore, the oiling-out behavior was investigated using dissipative particle dynamics and density functional theory, enabling the establishment of a theoretical foundation for the design of encapsulation processes. Although ibuprofen and indomethacin were used as representative drugs in this research, this innovative technology can be effectively extended to a wide range of hydrophobic drugs.

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Section: Resultsmentioning

confidence: 99%

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Sun,

Gao,

et al. 2024

ACS Sustainable Chem. Eng.

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“…The motion of the particles dissipates energy and is opposite to the trajectory of the other particles. The value of the dissipation coefficient (ξ) varies between 2 and 32, which is usually chosen as 4.5 according to the literature, and the dissipation radius is chosen as 1.0 . The random motion of the molecules determines the magnitude of the random force present in the model, and the corresponding amplitude of the random force term is taken as σ = 3 to control the temperature of the thermostat.…”

Section: Methodsmentioning

confidence: 99%

“…The value of the dissipation coefficient (ξ) varies between 2 and 32, which is usually chosen as 4.5 according to the literature, and the dissipation radius is chosen as 1.0. 28 The random motion of the molecules determines the magnitude of the random force present in the model, and the corresponding amplitude of the random force term is taken as σ = 3 to control the temperature of the thermostat. Finally, a DPD stance is created for simulation and analysis based on the conservative forces obtained.…”

Section: Simulationmentioning

confidence: 99%

Investigating the Role of an Anionic Surfactant in Optimizing Lithium–Air Batteries Based on Dissipative Particle Dynamics and Electrochemical Experiments

Zheng,

Zhang,

Liu

et al. 2023

J. Phys. Chem. C

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Perfluorocarbons (PFCs) have been added to lithium–air batteries as oxygen-enriched additives due to their better excellent oxygen-dissolving ability. However, the polarities between the oxygen-rich additives and the electrolyte are very different, so only a very small amount of PFCs is successfully added to the electrolyte during cell assembly, resulting in limited improvement of oxygen solubility. Since surfactants can promote the miscibility of oil and water, which differ greatly in polarity, surfactants should be able to promote the miscibility of oxygen-enriched additives and electrolytes to form microemulsions. The electrochemical performance of cells containing different surfactant contents was measured by electrochemistry. We also used dissipative particle dynamics (DPD), which is suitable for the time scale of microemulsion formation, to establish a coarse-grained model and analyze the principle of the surfactant work. The final deep discharge first specific capacity at a current density of 0.2 mA·cm–2 and a protection voltage of 2–5.0 V was increased from 4143 mAh·g–1 to 12 439 mAh·g–1 and the battery life from 390 h to 1220 h. Calculations based on dissipative particle dynamics (DPD) show that surfactants can reduce surface tension, help the hybrid electrolyte to form microemulsion thus improving the electrochemical performance of the battery.

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“…2,3 Gemini surfactants, containing two hydrophilic head groups and two hydrophobic tail groups, linked by a spacer, represent an emerging generation of surfactants. [4][5][6] Compared with conventional monomeric surfactants, gemini surfactants possess superior properties, 7,8 such as lower critical micelle concentration (CMC) and greater ability to reduce surface tension and therefore have gained increasing attention as promising candidates for commercial applications ranging from cosmetic formulation components, enhanced oil recovery (EOR) agents to gene transfection agents. 5,[9][10][11] Various types of gemini surfactants, including cationic, anionic, nonionic and zwitterionic, have been designed and explored by changing the hydrophobic alkyl tail chains and the hydrophilic headgroups as well as the length and nature of spacer at the molecular level.…”

Section: Introductionmentioning

confidence: 99%

“…Gemini surfactants, containing two hydrophilic head groups and two hydrophobic tail groups, linked by a spacer, represent an emerging generation of surfactants 4–6 . Compared with conventional monomeric surfactants, gemini surfactants possess superior properties, 7,8 such as lower critical micelle concentration (CMC) and greater ability to reduce surface tension and therefore have gained increasing attention as promising candidates for commercial applications ranging from cosmetic formulation components, enhanced oil recovery (EOR) agents to gene transfection agents 5,9–11 …”

Section: Introductionmentioning

confidence: 99%

Renewable dissymmetric sulfonate gemini surfactants from addition of sodium hydrogensulfite to alkyl linoleate

Jia

et al. 2022

AIChE Journal

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A new series of bio‐based sulfonate gemini surfactants was synthesized through esterification of renewable linoleic acid with various alcohols and subsequent sulfonation with readily available sodium hydrogensulfite (NaHSO3). Organocatalytic sulfonation of methyl linoleate with NaHSO3 by the triethylamine and tert‐butyl peroxybenzoate catalyst system was investigated, where a methyl linoleate conversion of 96.4% could be achieved while generating high purity product without tedious purification. Three resulting sodium alkyl linoleate disulfonates (SALDs) have been characterized by Fourier transform infrared, high‐performance liquid chromatography, LC–MS, high‐resolution mass spectrometry (HR–MS), nuclear magnetic resonance techniques, and thermogravimetric analysis. The physicochemical properties and surface properties of the SALDs at various concentrations were investigated. The results showed that the SALDs exhibited low Krafft temperature, high water solubility, foam stability (foam half‐life time could reach 15 min), emulsifying ability (emulsification time of 2.0 g/L is 192 s), and good thermal stability. This study enriches the family of anionic gemini surfactants and provides reference data for facile preparation of gemini surfactants.

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Effect of Gemini surfactant structure on water/oil interfacial properties: A dissipative particle dynamics study

Cited by 24 publications

References 64 publications

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Investigating the Role of an Anionic Surfactant in Optimizing Lithium–Air Batteries Based on Dissipative Particle Dynamics and Electrochemical Experiments

Renewable dissymmetric sulfonate gemini surfactants from addition of sodium hydrogensulfite to alkyl linoleate

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