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Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate


Pensado, Alfonso S; Brehm, Martin; Thar, Jens; Seitsonen, Ari P; Kirchner, Barbara (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate. ChemPhysChem, 13(7, SI):1845-1853.

Abstract

We present a comprehensive density functional study, using the PerdewBurkeErnzerhof (PBE) functional, to elucidate the effect of including or neglecting the dispersion correction on the structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate. We have investigated the structure of the liquid phase and observed that specific interactions between the anions and cations of the ionic liquid were not accurately represented if the dispersion was neglected. The dynamics of the system is more accurately described if the dispersion correction is taken into account and its omission also leads to an incorrect representation of the hydrogen-bonding dynamics. Finally, the power spectrum is predicted and in good agreement with experimental results. Thus, we conclude that it is possible to represent the structure and dynamics of systems containing ionic liquids accurately using ab initio molecular dynamics and a correction for dispersion.

We present a comprehensive density functional study, using the PerdewBurkeErnzerhof (PBE) functional, to elucidate the effect of including or neglecting the dispersion correction on the structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate. We have investigated the structure of the liquid phase and observed that specific interactions between the anions and cations of the ionic liquid were not accurately represented if the dispersion was neglected. The dynamics of the system is more accurately described if the dispersion correction is taken into account and its omission also leads to an incorrect representation of the hydrogen-bonding dynamics. Finally, the power spectrum is predicted and in good agreement with experimental results. Thus, we conclude that it is possible to represent the structure and dynamics of systems containing ionic liquids accurately using ab initio molecular dynamics and a correction for dispersion.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:May 2012
Deposited On:18 Jan 2013 15:36
Last Modified:05 Apr 2016 15:59
Publisher:Wiley-Blackwell
ISSN:1439-4235
Publisher DOI:https://doi.org/10.1002/cphc.201100917
Other Identification Number:ISI:000303921600026
Permanent URL: https://doi.org/10.5167/uzh-65255

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