Dissipative Particle Dynamics Quantitative Simulation of the Formation Mechanism and Emulsification Driving Force of Deep Eutectic Solvent-Based Surfactant-Free and Water-Free Microemulsion

Fan, Taotao; Chen, Li; Xia, Xiaomeng; Wu, Yuehang; Zhang, Jianwei; Yin, Kangling; Liu, Feng; Yan, Zongcheng

doi:10.1021/acs.iecr.0c06193

Cited by 13 publications

(3 citation statements)

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“…The simulation results made it possible to describe the structure of the hierarchical porous structure of ZIF-8 and the mechanism of its formation. Fan et al [ 179 ] used DPD to study microemulsions based on DES (ChCl/urea), tetrahydrofurfuryl alcohol (THFA), and diethyl adipate (DA). The simulations were used to calculate the phase diagram, which was found to be in good agreement with experimental data.…”

Section: Simulation Methods For Dessmentioning

confidence: 99%

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Tolmachev

Lukasheva

Рамазанов

et al. 2022

IJMS

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Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications, such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can predict and reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

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Section: Simulation Methods For Dessmentioning

confidence: 99%

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Tolmachev

Lukasheva

Рамазанов

et al. 2022

IJMS

View full text Add to dashboard Cite

show abstract

“…The simulation results made it possible to describe the structure of the hierarchical porous structure of ZIF-8 and the mechanism of its formation. Fan et al [163] used DPD to study microemulsions based on DES (ChCl / urea), tetrahydrofurfuryl alcohol (THFA), and diethyl adipate (DA). The simulations were used to calculate the phase diagram, which was found to be in good agreement with experimental data.…”

Section: Coarse-grained Modelsmentioning

confidence: 99%

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

Tolmachev¹,

Lukasheva²,

Рамазанов³

et al. 2021

Preprint

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Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

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“…More recently, Wang and co-workers proposed that the partitioning of amaranth was precisely controlled by an addition of DES as the phase adjuvant of ABS, but the concrete phase composition was not studied in their work. Our previous work revealed that menthol-based DES showed high efficiency to extract triphenylmethane dyes from aqueous solution, indicating the biocompatibility and potency of DES compared with those of organic solvents. − However, there were still large amounts of gaps in the recycling and reusability of DES for the DES-based ABS. In addition, it must be highlighted that the determination of phase diagrams and tie-lines composition was of great importance for predicting the distribution equilibrium of DES-based ABS.…”

Section: Introductionmentioning

confidence: 99%

Pseudoternary Systems of Deep Eutectic Solvents + tert-Butanol + Water at T = 288.15 K, 298.15 K, and 308.15 K: Liquid–Liquid Equilibrium and Ability for Syringic Acid/Eugenol Separation

et al. 2021

Self Cite

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Aiming at developing more biocompatible and economic separation platforms, aqueous biphasic systems (ABS) composed of deep eutectic solvents (DES) and tert-butanol were proposed for the first time. The effects of key factors such as the hydrogen-bond donor (HBD) properties and temperature on the phase-forming ability of DES/tert-butanol ABS were investigated. Meanwhile, syringic acid and eugenol mixtures were selected as model biomolecules to evaluate the efficiency of DES/tert-butanol ABS to use as liquid−liquid extraction systems. The results indicated that DES components migrated preferentially to the bottom phase while tert-butanol was concentrated in the top phase. The more hydrophilic HBD or lower temperature was responsible for greater efficiency to induce the formation of DES/tert-butanol ABS. The reason for phase separation was the incompatibility of the hydrogen-bond acceptor (HBA) and HBD with tert-butanol in aqueous solution, where the higher hydrophilic HBD enriched favorably in the lower phase, allowing for the formation of the DES/tert-butanol ABS. The selective separation of syringic acid and eugenol was a consequence of the HBD characters, temperature, and tie-lines length of the ABS, and they could be greatly separated by using the ABS composed of betaine-xylitol (DES) and tert-butanol at 298.15 K. The highest extraction efficiency of syringic acid and eugenol was 91.64 and 97.62%, respectively. Further, syringic acid and eugenol as well as DES can be recovered and reused by using water as the antisolvent and the vacuum distillation method. This study may be expected to lay a solid foundation for the expansion of DES-based ABS and selective separation of similar biomolecules.

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Dissipative Particle Dynamics Quantitative Simulation of the Formation Mechanism and Emulsification Driving Force of Deep Eutectic Solvent-Based Surfactant-Free and Water-Free Microemulsion

Cited by 13 publications

References 50 publications

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

Pseudoternary Systems of Deep Eutectic Solvents + tert-Butanol + Water at T = 288.15 K, 298.15 K, and 308.15 K: Liquid–Liquid Equilibrium and Ability for Syringic Acid/Eugenol Separation

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