Temperature-dependent structure-property modeling of viscosity for ionic liquids
M Barycki and A Sosnowska and A Gajewicz and M Bobrowski and D Wilenska and P Skurski and A Gieldon and C Czaplewski and S Uhl and E Laux and T Journot and L Jeandupeux and H Keppner and T Puzyn, FLUID PHASE EQUILIBRIA, 427, 9-17 (2016).
In this paper we present the methodology for assessing the ionic liquids' viscosity at six temperature points (25, 35, 45, 50, 60 and 70 degrees C), which utilizes only the in silico approach. The main idea of such assessment is based on the "correction equation" describing the correlation between experimentally measured viscosity and theoretically derived density (calculated with use of molecular mechanics), given at 6 different temperature points. The equation allows for recalculating the viscosity of ILs at 25 degrees C to determine the viscosity of ILs at other, higher temperature. Since the equation needs the basic viscosity value (at 25 degrees C) we additionally developed QSPR model that allows predicting it. According to our model, the viscosity of ILs is dependent to the size and branching of the cation and size, shape, symmetry and the vertical electron binding energy of IL's anion. With those novel tools, it is possible to predict the viscosity of new ionic liquids at different temperatures without the need of experimental measurements. (C) 2016 Elsevier B.V. All rights reserved.
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