Solubility of water in fluorocarbons: Experimental and COSMO-RS prediction results
authors Freire, MG; Carvalho, PJ; Santos, LMNBF; Gomes, LR; Marrucho, IM; Coutinho, JAP
nationality International
journal JOURNAL OF CHEMICAL THERMODYNAMICS
author keywords Fluorocarbons; Water; Solubility; Solvation; Thermodynamic functions; COSMO-RS
keywords LIQUID-LIQUID EQUILIBRIUM; PERFLUOROCARBON EMULSIONS; SOLVATION THERMODYNAMICS; INTERFACIAL-TENSION; AGING MECHANISMS; BINARY-MIXTURES; OXYGEN; SYSTEMS; FLUOROCOMPOUNDS; TURBOMOLE
abstract This work aims at providing experimental and theoretical information about the water-perfluorocarbon molecular interactions. For that purpose. experimental solubility results for water in cyclic and aromatic perfluorocarbons (PFCs), over the temperature range between (288.15 and 318.15) K, and at atmospheric pressure. were obtained and are presented. From the experimental solubility dependence on temperature, the partial molar solution and solvation thermodynamic functions such as Gibbs free energy, enthalpy and entropy were determined and are discussed. The process of dissolution of water in PFCs is shown to be spontaneous for cyclic and aromatic compounds. It is demonstrated that the interactions between the non-aromatic PFCs and water are negligible while those between aromatic PFCs and water are favourable. The COSMO-RS predictive capability was explored for the description of the water solubility in PFCs and others substituted fluorocompounds. The COSMO-RS is shown to be a useful model to provide reasonable predictions of the solubility values, as well as to describe their temperature and structural modifications dependence. Moreover, the molar Gibbs free energy and molar enthalpy of solution of water are predicted remarkably well by COSMO-RS while the main deviations appear for the prediction of the molar entropy of solution. (C) 2009 Elsevier Ltd. All rights reserved.
publisher ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
issn 0021-9614
year published 2010
volume 42
issue 2
beginning page 213
ending page 219
digital object identifier (doi) 10.1016/j.jct.2009.08.005
web of science category Thermodynamics; Chemistry, Physical
subject category Thermodynamics; Chemistry
unique article identifier WOS:000272898600009
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journal impact factor 2.888
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