The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water
Open accessAbstract
First-principles molecular dynamics simulations in the canonical ensemble at temperatures of 333 and 363 K and at the corresponding experimental densities are carried out to investigate the behavior of the 1:2 choline chloride/urea (reline) deep eutectic solvent and its equimolar mixture with water. Analysis of atom-atom radial and spatial distribution functions and of the H-bond network reveals the microheterogeneous structure of these complex liquid mixtures. In neat reline, the structure is governed by strong H-bonds of the trans- and cis-H atoms of urea to the chloride ion. In hydrous reline, water competes for the anions, and the H atoms of urea have similar propensities to bond to the chloride ions and the O atoms of urea and water. The vibrational spectra exhibit relatively broad peaks reflecting the heterogeneity of the environment. Although the 100 ps trajectories allow only for a qualitative assessment of transport properties, the simulations indicate that water is more mobile than the other species and its addition also fosters faster motion of urea.
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Cites
Deep Eutectic Solvents (DESs) and Their Applications
Smith, E. L., Abbott, A. P., & Ryder, K. S. (2014) · Chemical Reviews · doi:10.1021/cr300162p · Cited by 7,378
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Plechkova, N. V., & Seddon, K. R. (2008) · Chem. Soc. Rev. · doi:10.1039/b006677j · Cited by 5,686
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Zhang, Q., De Oliveira Vigier, K., Royer, S., & Jérôme, F. (2012) · Chemical Society Reviews · doi:10.1039/c2cs35178a · Cited by 4,899
Low-transition-temperature mixtures (LTTMs): A new generation of designer solvents
Francisco, M., van den Bruinhorst, A., & Kroon, M. C. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201207548 · Cited by 1,378
Self-citationTailoring properties of natural deep eutectic solvents with water to facilitate their applications
Dai, Y., Witkamp, G.-J., Verpoorte, R., & Choi, Y. H. (2015) · Food Chemistry · doi:10.1016/j.foodchem.2015.03.123 · Cited by 1,367
Hydrophobic deep eutectic solvents as water-immiscible extractants
van Osch, D. J. G. P., Zubeir, L. F., van den Bruinhorst, A., Rocha, M. A. A., & Kroon, M. C. (2015) · Green Chemistry · doi:10.1039/c5gc01451d · Cited by 987
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Deep eutectic solvents: A review of fundamentals and applications
Hansen, B. B., Spittle, S., Chen, B., Poe, D., Zhang, Y., Klein, J. M., Horton, A., Adhikari, L., Zelovich, T., Doherty, B. W., et al. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00385 · Cited by 3,422
Basics and properties of deep eutectic solvents: a review
El Achkar, T., Greige-Gerges, H., & Fourmentin, S. (2021) · Environmental Chemistry Letters · doi:10.1007/s10311-021-01225-8 · Cited by 1,106
TRAVIS—A free analyzer for trajectories from molecular simulation
Brehm, M., Thomas, M., Gehrke, S., & Kirchner, B. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005078 · Cited by 770
The peculiar effect of water on ionic liquids and deep eutectic solvents
Ma, C., Laaksonen, A., Liu, C., Lu, X., & Ji, X. (2018) · Chemical Society Reviews · doi:10.1039/c8cs00325d · Cited by 584
Physicochemical properties of deep eutectic solvents: A review
Omar, K. A., & Sadeghi, R. (2022) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2022.119524 · Cited by 521
Metadata
- Authors
- Fetisov, E. O., Harwood, D. B., Kuo, I.-F. W., Warrag, S. E. E., Kroon, M. C., Peters, C. J., & Siepmann, J. I.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-01-05
- Volume
- 122
- Issue
- 3
- Pages
- 1245-1254
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2772319782
- Cited by
- 182
- References
- 7
- FWCI
- 5.83
- Type
- journal article
- Language
- en
- Open access
- hybrid
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