Mixtures of ionic liquids and solvents are of high interest for technological applications. In some applications, solvents are added to ionic liquids to reduce their viscosity or enhance conductivity. In other applications, ionic liquids and organic solvent mixtures are used in extractive separations or as reaction media. Alcohols are often used with ionic liquids because they have similar solvation properties and many ionic liquids are totally miscible in alcohols. Mixtures of alcohols with ionic liquids are quite complex due to hydrogen bonding and van der Waals interactions.In this work we used Monte Carlo simulations to examine the vapor-liquid equilibria of a series of 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([CnMIm][NTf2]) ionic liquids with different alcohols. Only a few experimental datasets for the vapor-liquid equilibria are available. With the Gibbs Ensemble Monte Carlo [1] we are able to do molecular simulations of these systems to gain an understanding on a molecular level of the driving forces for the absorption of alcohols in the liquid phase. Computed mixture properties include the whole isotherms, activity coefficients, excess entropy and enthalpy, and the mixing volume.References:[1] Shi, W. and Maginn, E. J., J. Comput. Chem., 2008  , 29, 2520.

Computational study of the solvation chemistry of alcohols in ionic liquids

248th National Meeting (2014)

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