Repository logo
 

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

Published version
Peer-reviewed

Change log

Authors

Beckmann, Julian BB 
Goloviznina, Kateryna  ORCID logo  https://orcid.org/0000-0001-9913-4938
Ward-Williams, Jordan A 

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.

Description

Keywords

Ether, Ionic Liquids, Magnetic Resonance Spectroscopy, Molecular Dynamics Simulation, Molecular Structure

Journal Title

J Phys Chem B

Conference Name

Journal ISSN

1520-6106
1520-5207

Volume Title

126

Publisher

American Chemical Society (ACS)
Sponsorship
Shell (NA)
Imperial College London (NA)
Agence Nationale de la Recherche (ANR-16-IDEX-005)