A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships.

Autor: Butler SN; Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt, Germany., Müller-Plathe F
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2012 May 14; Vol. 13 (7), pp. 1791-801. Date of Electronic Publication: 2012 Apr 19.
DOI: 10.1002/cphc.201200039
Abstrakt: A computational study into the molecular origin of viscosity in ionic liquids via a combined quantitative structure-property relationship (QSPR) and molecular dynamics (MD) approach is presented. QSPR models are developed for ionic liquids containing the bis[(trifluoromethyl)sulfonyl]imide (TFSI) anion using literature data. The best models thus developed are used to identify persistently well-correlating molecular descriptors for further investigation by MD. By modifying the force field of a simple ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF(6)], the efficacy of the charged partial surface area (CPSA) descriptor is examined. Finally, by building QSPR models from the MD data and calculations derived from the CPSA descriptor, potential routes for improved prediction of ionic liquid viscosity are proposed.
(Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.)
Databáze: MEDLINE
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