Interaction of Cun, Agn and Aun (n = 1–4) nanoparticles with ChCl:Urea deep eutectic solvent

Ghenaatian, Hamid Reza; Shakourian‐Fard, Mehdi; Kamath, Ganesh

doi:10.1016/j.jmgm.2021.107866

Cited by 9 publications

(16 citation statements)

References 78 publications

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“…Another popular alternative is to use the meta-hybrid functional M06-2X with 54% HF exchange. It has been shown to have excellent performance and accuracy in systems where dispersion interactions contribute significantly to conformer energetics [50,[64][65][66][67][68][69][70]. Other functionals, for example hybrid long-range corrected CAM-B3LYP [50], hybrid PBE0 [50], hybrid PW91 [71] have also been used, albeit rarely.…”

Section: Dft-derived Peculiarities Of the Local Des Structurementioning

confidence: 99%

“…Lawal et al [79] provided a molecular-level description of the interactions controlling a DES composed of a mixture of methyltriphenylphosphonium bromide with glycerol and carbon nanotubes and revealed physisorption through hydrophobic and π-π interactions. Shakourian-Fard et al [70] used the M06-2X functional to analyze the electronic structure of noble metal nanoparticles (Mn, M=Cu, Ag, and Au; n=1-4) and their complexes with ChCl:Urea DES. The study revealed two major bonding factors that govern the interactions: the [Cl] -…Mn interaction and unconventional H-bonds (C-H...Mn and N-H...Mn).…”

Section: Dft-derived Peculiarities Of the Local Des Structurementioning

confidence: 99%

“…The study revealed two major bonding factors that govern the interactions: the [Cl] -…Mn interaction and unconventional H-bonds (C-H...Mn and N-H...Mn). Shakourian-Fard et al [70] used the M06-2X/cc-pVDZ level to characterize adsorption of DESs on different graphene surfaces and showed that it is noncovalent and dominated by dispersion energies.…”

Section: Dft-derived Peculiarities Of the Local Des Structurementioning

confidence: 99%

“…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%

“…The authors explained it by the fact that the large energy difference between HOMO and LUMO for a DES leads to the most stable solvent at room temperature. Using DFT, Ghenaatian and coworkers [70] studied clusters of metal particles (Cu, Ag, and Au) with DES comprising ChCl and urea. 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.…”

Section: Des In Nanotechnologymentioning

confidence: 99%

See 4 more Smart Citations

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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Section: Dft-derived Peculiarities Of the Local Des Structurementioning

confidence: 99%

Section: Dft-derived Peculiarities Of the Local Des Structurementioning

confidence: 99%

Section: Dft-derived Peculiarities Of the Local Des Structurementioning

confidence: 99%

Section: Des In Nanotechnologymentioning

confidence: 99%

Section: Des In Nanotechnologymentioning

confidence: 99%

See 3 more Smart Citations

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

Tolmachev¹,

Lukasheva²,

Рамазанов³

et al. 2021

Preprint

View full text Add to dashboard Cite

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Preparation of Tunable Cu−Ag Nanostructures by Electrodeposition in a Deep Eutectic Solvent

Plaza‐Mayoral,

Dalby,

Falsig

et al. 2024

ChemElectroChem

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The green transition requires new, clean, inexpensive, and sustainable strategies to prepare controllable bimetallic and multimetallic nanostructures. Cu−Ag nanostructures, for example, are promising bimetallic catalysts for different electrocatalytic reactions such as carbon monoxide and carbon dioxide reduction. In this work, we present the one‐step preparation method of electrodeposited Cu−Ag with tunable composition and morphology from choline chloride plus urea deep eutectic solvent (DES), a non‐toxic and green DES. We have assessed how different electrodeposition parameters affect the morphology and composition of our nanostructures. We combine electrochemical methods with ex‐situ scanning electron microscopy (SEM), energy dispersive X‐ray spectroscopy (EDS), and X‐ray photoelectron spectroscopy (XPS) to characterize the nanostructures. We have estimated the electrochemically active surface area (ECSA) and roughness factor (R) by lead underpotential deposition (UPD). The copper/silver ratio in the electrodeposited nanostructures is highly sensitive to the applied potential, bath composition, and loading. We observed that silver‐rich nanostructures were less adherent whereas the increase in copper content led to more stable and homogenous films with disperse rounded nanostructures with tiny spikes. These spikes were more stable when the deposition rate was fast enough and the molar ratio of Cu and Ag was no greater than approximately two to one.

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Synthesis and properties of low‐cost, photochromic transparent hydrogel based on ethaline‐assisted binary tungsten oxide‐molybdenum oxide nanocomposite for optical memory applications

Oderinde

Ejeromedoghene

2021

Polymers for Advanced Techs

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Tungsten oxide-based composites are important smart materials for wider usage in efficient energy windows, rewritable inks and other colored displays. However, the problem of agglomeration has made it challenging to be employed in transparent, photo-reversible materials especially in functional hydrogels. We herein report the preparation of high transparent hydrogel using water-soluble tungsten oxidemolybdenum oxide nanocomposites. The hydrogel was characterized with FTIR, TGA, XPS, SEM, and UV-Vis-NIR, while the mechanical properties were also analyzed. The FTIR confirmed that the metal oxides combined with the polymer units via strong metaloxygen bond. For the TGA, the as-prepared hydrogel was still able to maintain a weight loss of 18.12% at 500 C compared to 10.45% for pristine hydrogel. Also, the EDX mapping revealed microscopic metal oxides particles sizes, without any cluster phenomenon appearance. Additionally, the as-prepared hydrogel revealed good mechanical properties as it could sustain a high deformation ratio (λ) of 86.3% at a stress of 60.3 MPa due to hydrogen bond crosslinking and ionic bond linkages. Moreover, the hydrogel exhibited high percentage transmittance (T%) of ~83%, as well as remarkable photochromic response, with absorption peaks at ~490, ~630 and ~730 nm appearing as the exposure time of the UV light increases. Furthermore, change in color was observed in 5 s, deepening to deep blue-black at 300 s exposure to UV, while complete reverse fading was achieved in ~6 h in ambient air without external stimulus, hence making it a good potential for applications in various optical memory, sensors and rewritable devices.

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Interaction of Cun, Agn and Aun (n = 1–4) nanoparticles with ChCl:Urea deep eutectic solvent

Cited by 9 publications

References 78 publications

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

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

Preparation of Tunable Cu−Ag Nanostructures by Electrodeposition in a Deep Eutectic Solvent

Synthesis and properties of low‐cost, photochromic transparent hydrogel based on ethaline‐assisted binary tungsten oxide‐molybdenum oxide nanocomposite for optical memory applications

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