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Type: Artigo de periódico
Title: UNIQUAC correlation of liquid-liquid equilibrium in systems involving ionic liquids: The DFT-PCM approach. Part II
Author: Santiago, RS
Santos, GR
Aznar, M
Abstract: In this work, new UNIQUAC structural parameters r and q for the ionic liquids were determined by quantum chemistry calculations performed with the Gaussian 03 and GAMESS 7.1 packages, including the density functional theory (DFT) for the optimization of the structures and the polarizable continuum method (PCM) for the calculation of molecular areas and volumes. Data liquid-liquid equilibrium (LLE) of 41 ternary systems involving 15 different ionic liquids, comprising 379 experimental tie-lines, was correlated by the UNIQUAC model for the activity coefficient. The results, expressed by deviations between experimental and calculated compositions, are very satisfactory, with deviation values about 1.93%. (C) 2010 Elsevier B.V. All rights reserved.
Subject: Ionic liquids
Liquid-liquid equilibrium
Quantum calculations
Volume and area parameters
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.fluid.2010.02.013
Date Issue: 2010
Appears in Collections:Unicamp - Artigos e Outros Documentos

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