Beckmann, Julian BB;
Rauber, Daniel;
Philippi, Frederik;
Goloviznina, Kateryna;
Ward-Williams, Jordan A;
Sederman, Andy J;
Mantle, Mick D;
... Gladden, Lynn F; + view all
(2022)
Molecular Dynamics of Ionic Liquids from Fast-Field Cycling NMR and Molecular Dynamics Simulations.
The Journal of Physical Chemistry B
, 126
pp. 7143-7158.
10.1021/acs.jpcb.2c01372.
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Abstract
Understanding the connection between the molecular structure of ionic liquids and their properties is of paramount importance for practical applications. However, this connection can only be established if a broad range of physicochemical properties on different length and time scales is already available. Even then, the interpretation of the results often remains ambiguous due to the natural limits of experimental approaches. Here we use fast-field cycling (FFC) to access both translational and rotational dynamics of ionic liquids. These combined with a comprehensive physicochemical characterization and MD simulations provide a toolkit to give insight into the mechanisms of molecular mechanics. The FFC results are consistent with the computer simulation and conventional physicochemical approaches. We show that curling of the side chains around the positively charged cationic core is essential for the properties of ether-functionalized ionic liquids, and we demonstrate that neither geometry nor polarity alone are sufficient to explain the macroscopic properties.
| Type: | Article |
|---|---|
| Title: | Molecular Dynamics of Ionic Liquids from Fast-Field Cycling NMR and Molecular Dynamics Simulations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpcb.2c01372 |
| Publisher version: | https://doi.org/10.1021/acs.jpcb.2c01372 |
| Language: | English |
| Additional information: | © 2022 The Authors. Published by American Chemical Society under the terms of the Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/) |
| Keywords: | Anions, Cations, Diffusion, Salts, Solvents |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10155973 |
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