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Solvation of small molecules in imidazolium ionic liquids: a simulation study
Abstract
Molecular dynamics simulations of a number of small molecules dissolved in dimethylimidazolium chloride at 400 K have been performed. The molecules chosen were water, methanol, dimethyl ether and propane, which have a range of properties from polar and hydrogen-bonding to non-polar. The local structure was analysed through ranked radial distribution functions and three dimensional probability functions, and the interaction energy with the anions and cations determined. The energetics and local structure show that the strongest interactions are hydrogen bonding to the chloride ion for water and methanol, while dimethyl ether and propane interact more strongly with the cation.
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
How Ionic Are Room-Temperature Ionic Liquids? An Indicator of the Physicochemical Properties
Tokuda, H., Tsuzuki, S., Susan, M. A. B. H., Hayamizu, K., & Watanabe, M. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp064159v · Cited by 1,206
Dai, Y., van Spronsen, J., Witkamp, G.-J., Verpoorte, R., & Choi, Y. H. (2013) · Journal of Natural Products · doi:10.1021/np400051w · Cited by 472
Metadata
- Authors
- Hanke, C. G., Atamas, N. A., & Lynden-Bell, R. M.
- Venue
- Green Chemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2002-01-17
- Volume
- 4
- Issue
- 2
- Pages
- 107-111
- ISSN
- 1463-9262 (ISSN-L)
- 1463-9270
- OpenAlex
- W1991010825
- Cited by
- 287
- References
- 1
- FWCI
- 9.32
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hanke, C. G., Atamas, N. A., & Lynden-Bell, R. M. (2002). Solvation of small molecules in imidazolium ionic liquids: a simulation study. Green Chemistry. https://doi.org/10.1039/b109179b
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