UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Molecular Dynamics of Ionic Liquids from Fast-Field Cycling NMR and Molecular Dynamics Simulations

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. Green open access

[thumbnail of Kay_Molecular Dynamics of Ionic Liquids from Fast-Field Cycling NMR and Molecular Dynamics Simulations_VoR.pdf] Text
Kay_Molecular Dynamics of Ionic Liquids from Fast-Field Cycling NMR and Molecular Dynamics Simulations_VoR.pdf

Download (4MB)

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.ucl.ac.uk/id/eprint/10155973
Downloads since deposit
5Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item