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

Autor:	Beckmann JBB; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom., Rauber D; Department of Chemistry, Saarland University, Campus B2.2, 66123 Saarbrücken, Germany., Philippi F; Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, London W12 0BZ, United Kingdom., Goloviznina K; Laboratoire de Chimie, École Normale Supérieure de Lyon & CNRS, 69364 Lyon, France., Ward-Williams JA; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom., Sederman AJ; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom., Mantle MD; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom., Pádua A; Laboratoire de Chimie, École Normale Supérieure de Lyon & CNRS, 69364 Lyon, France., Kay CWM; Department of Chemistry, Saarland University, Campus B2.2, 66123 Saarbrücken, Germany.; London Centre for Nanotechnology, University College London, 17-19 Gordon Street, London WC1H 0AH, United Kingdom., Welton T; Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, London W12 0BZ, United Kingdom., Gladden LF; Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry. B [J Phys Chem B] 2022 Sep 22; Vol. 126 (37), pp. 7143-7158. Date of Electronic Publication: 2022 Sep 12.
DOI:	10.1021/acs.jpcb.2c01372
Abstrakt:	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.
Databáze:	MEDLINE
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