Revealing the interfacial nanostructure of a deep eutectic solvent at a solid electrode

Zec, Nebojša; Mangiapia, Gaetano; Zheludkevich, Mikhail L.; Büsch, Sebastian; Moulin, Jean‐François

doi:10.1039/c9cp06779e

Cited by 21 publications

(16 citation statements)

References 44 publications

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“…Hydrophobic deep eutectic solvents (DESs) have emerged as candidates that can extract organic substrates from aqueous environments. [1][2][3][4][5][6] The hydrophobic DESs are composed of organic hydrogen bonding donors and acceptors. Their extractive capabilities have been illustrated in pharmaceuticals, [6][7][8] food industry, 9 metal industry 10,11 and carbon dioxide capture applications.…”

Section: Introductionmentioning

confidence: 99%

“…However, the DES-aqueous liquid-liquid interface may present a non-zero dipole moment since the molecules are likely to show a preferential orientation at the interface. 5,24,25 32 showed that the good water stability of the hydrophobic DESs is critical for their extraction ability. Kaul et al 33 studied the partitioning of n-alkanols and benzene derivatives in hydrophobic DES and water.…”

Section: Introductionmentioning

confidence: 99%

“…Hydrophobic deep eutectic solvents (DESs) have emerged as candidates that can extract organic substrates from aqueous environments 1–6 . The hydrophobic DESs are composed of organic hydrogen bonding donors and acceptors.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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“…Therefore, MD simulations provide atomic resolution unavailable to the experiments presented here. Combining MD simulations and scattering experiments is beneficial for studying phospholipid membranes but can also be used for the structural analysis of completely unrelated systems [ 22 ].…”

Section: Introductionmentioning

confidence: 99%

“…The MD method is here the instrument of choice. As shown elsewhere, although one needs to take care of several practical details [ 22 , 35 , 38 , 39 ], it is relatively straightforward to compute the scattering pattern corresponding to an MD simulated structure and compare it to the experimental data. This goes beyond the normal fitting procedure in which a set of parameters describing the structure is optimized in order to reproduce the data.…”

Section: Introductionmentioning

confidence: 99%

Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

et al. 2021

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We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.

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Molecular Resolution Nanostructure and Dynamics of the Deep Eutectic Solvent—Graphite Interface as a Function of Potential

Freeman

Mamme

Ustarroz

et al. 2023

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Interest in deep eutectic solvents (DESs), particularly for electrochemical applications, has boomed in the past decade because they are more versatile than conventional electrolyte solutions and are low cost, renewable, and non‐toxic. The molecular scale lateral nanostructures as a function of potential at the solid–liquid interface—critical design parameters for the use of DESs as electrochemical solvents—are yet to be revealed. In this work, in situ amplitude modulated atomic force microscopy complemented by molecular dynamics simulations is used to probe the Stern and near‐surface layers of the archetypal and by far most studied DES, 1:2 choline chloride:urea (reline), at the highly orientated pyrolytic graphite surface as a function of potential, to reveal highly ordered lateral nanostructures with unprecedented molecular resolution. This detail allows identification of choline, chloride, and urea in the Stern layer on graphite, and in some cases their orientations. Images obtained after the potential is switched from negative to positive show the dynamics of the Stern layer response, revealing that several minutes are required to reach equilibrium. These results provide valuable insight into the nanostructure and dynamics of DESs at the solid–liquid interface, with implications for the rational design of DESs for interfacial applications.

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Revealing the interfacial nanostructure of a deep eutectic solvent at a solid electrode

Abstract: The structure of an ionic liquid at an electrode interface was studied by a combination of neutron reflectometry measurements and molecular dynamics simulations.

Cited by 21 publications

References 44 publications

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

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

Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

Molecular Resolution Nanostructure and Dynamics of the Deep Eutectic Solvent—Graphite Interface as a Function of Potential

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