A DFT study of the adsorption of deep eutectic solvents onto graphene and defective graphene nanoflakes

Shakourian‐Fard, Mehdi; Taimoory, S. Maryamdokht; Ghenaatian, Hamid Reza; Kamath, Ganesh; Trant, John F.

doi:10.1016/j.molliq.2020.114850

Cited by 24 publications

(14 citation statements)

References 63 publications

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“…Understanding how the molecular-level structure relates to the properties of the solvent is critical to the design and development of DESs for commercial and industrial use. Over recent years, there has been a dramatic increase in computer simulation studies of interactions of DES components with nanoparticles of different chemical structures, molecular composition, mass fraction, and other properties using detailed fully atomistic computer simulations [ 61 , 65 , 87 , 96 , 308 , 309 , 310 , 311 , 312 , 313 , 314 , 315 , 316 , 317 , 318 , 319 , 320 , 321 , 322 , 323 ]. Generally, these studies have been carried out using atomistic MD methods [ 308 , 309 , 310 , 311 , 312 , 313 , 315 , 317 , 318 , 319 , 320 , 321 , 322 , 323 , 324 ] and quantum chemistry (QC) [ 61 , 65 , 87 , 96 , 314 , 316 ].…”

Section: Main Directions Of Investigationsmentioning

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: Main Directions Of Investigationsmentioning

confidence: 99%

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

Tolmachev

Lukasheva

Рамазанов

et al. 2022

IJMS

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show abstract

“…Understanding how the molecular-level structure relates to the properties of the solvent is critical to the design and development of DESs for commercial and industrial use. Over recent years, there has been a dramatic increase in computer simulation studies of interactions of DES components with nanoparticles of different chemical structures, molecular composition, mass fraction, and other properties using detailed fully atomistic computer simulations [44,48,70,79,[286][287][288][289][290][291][292][293][294][295][296][297][298][299][300][301]. Generally, these studies have been carried out using atomistic MD methods [286][287][288][289][290][291]293,[295][296][297][298][299][300][301][302] and quantum chemistry (QC) [44,48,70,79,292,294].…”

Section: Des In Nanotechnologymentioning

confidence: 99%

“…Analysis of the binding energies between the metal particles and DES shows that ChCl:urea interacts more with Au and less with Cu and Ag nanoparticles. With help of DFT calculations, Shakourian-Fard et al [292] studied different ChCl-based DESs with graphene molecules (GNF) and graphene with defective double-vacancy and Stone-Wales forms (DV-GNF and SW-GNF). The results show that graphene defects lead to DES adsorption enhancements in the following order: DV-GNF>SW-GNF>GNF.…”

Section: Des In Nanotechnologymentioning

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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“…Their result shows that the urea molecules formed an ordered layer at the interface when the substrate changed from hydrophobic to hydrophilic. Shakourian‐Fard et al 44 investigated the adsorption of choline chloride‐derived DESs on graphene nanoflakes using density functional theory (DFT). They found that the dispersion interaction drives the adsorption and DESs show different interactions with defective graphene.…”

Section: Introductionmentioning

confidence: 99%

Structure and hydrogen bonds of hydrophobic deep eutectic solvent‐aqueous liquid–liquid interfaces

et al. 2021

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Hydrophobic deep eutectic solvents (DESs) emerge as candidates to extract organic substrates from aqueous solutions. The DES-aqueous liquid-liquid interface plays a vital role in the extraction ability of DESs because the nonbulk structure of interfacial molecules could cause thermodynamic and kinetic barriers. One question is how the DES compositions affect the structural features of the interface. We investigate the density profile, dipole moment, and hydrogen bonds of eight hydrophobic DESaqueous interfaces using molecular dynamics simulations. The eight DESs are composed of four organic compounds: decanoic acid, menthol, thymol, and lidocaine. The results show the variations of dipole moment and hydrogen bond structure and dynamics at the interfaces. These variations could influence the extraction ability of DES through adjusting the partition and kinetics of organic substrates in the DESaqueous biphasic systems. We also analyze the relationship between the variation of these interfacial features and the size and hydrophobicity of DES components.

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A DFT study of the adsorption of deep eutectic solvents onto graphene and defective graphene nanoflakes

Cited by 24 publications

References 63 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

Structure and hydrogen bonds of hydrophobic deep eutectic solvent‐aqueous liquid–liquid interfaces

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