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Daniela Kerlé

Untersuchung der Löslichkeit von Gasen in Ionischen Flüssigkeiten mit Methoden der Molekulardynamischen Simulation

Universität Rostock, 2013

Abstract: In this work the focus is on the solubility of different gases (eg. CO2, CH4, O2, N2, H2) in Ionic Liquids (1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [CnMIm][NTf2]). Based on molecular dynamics simulations the solubility is determind from solvation free energies with the Widom testparticle technique and the Overlapping-Distribution-Method. The solubility of gases is mainly determined by an entropy-enthalpy compensation effect. With this knowledge a fit function is developed that is able to predict the temperature dependence of the solubility from only one data point.

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