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Cited by 182

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

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Fetisov, Evgenii O., Harwood, David B., Kuo, I-Feng William, Warrag, Samah E. E., Kroon, Maaike C., Peters, Cor J., Siepmann, J. Ilja·2018·The Journal of Physical Chemistry B
DOI 10.1021/acs.jpcb.7b10422
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Abstract

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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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
DOI
10.1021/acs.jpcb.7b10422
OpenAlex
W2772319782
Cited by
182
References
7
FWCI
5.83
Type
journal article
Language
en
Open access
hybrid

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CoChat. (2026). Citation check: First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water. https://app.cochat.ai/papers/10.1021/acs.jpcb.7b10422
The paper
Fetisov, E. O., Harwood, D. B., Kuo, I.-F. W., Warrag, S. E. E., Kroon, M. C., Peters, C. J., & Siepmann, J. I. (2018). First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water. The Journal of Physical Chemistry B. https://doi.org/10.1021/acs.jpcb.7b10422

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.