Thermodynamic Modeling of Systems Containing New Solvents

Despite ionic liquids (IL) were first reported a century ago, an increased interest in this class of solvents has been observed more recently. Their application as alternative solvents is mainly due to their attractive properties. Due to the possible combination of cations and anions, the number of different structures is very high, and therefore there is great need to characterize the IL, by studying their thermodynamic and physico-chemical properties with high accuracy. The research carried out consists of experimental measurement of physical and thermodynamic properties (densities, viscosities, refractive indices, temperature transitions, heat capacities, vapor pressures) of pure and mixed IL, which are crucial for Chemical Engineering applications.

Calculation of partition coefficients using molecular dynamics simulations
Calculation of partition coefficients using molecular dynamics simulations
E.J. González, S.B. Bottini, E.A. Macedo. Application of a group contribution equation of state to model the phase behavior of mixtures containing alkanes and ionic liquids. Fluid Phase Equilibria, 387, 32-37, 2015
E.J. González, S.B. Bottini, S. Pereda, E.A. Macedo. Liquid-liquid equilibria of binary systems {benzene+[x-Mim][NTf2] ionic liquid}: Experimental data and thermodynamic modeling using a group contribution equation of state. Fluid Phase Equilibria, 362, 163-169, 2014
A.P. Carneiro, O. Rodríguez, C. Held, G. Sadowski, E. A. Macedo. Density of Mixtures Containing Sugars and Ionic Liquids: Experimental Data and PC-SAFT Modeling. Journal of Chemical and Engineering Data, 59, 2942-2954, 2014
C. Held, G. Sadowski, A. Carneiro, O. Rodríguez, E.A. Macedo. Modeling thermodynamic properties of aqueous single-solute and multi-solute sugar solutions with PC-SAFT. AIChE Journal, 59, 4794-4805, 2013
A.P. Carneiro, C. Held, O. Rodríguez, G. Sadowski, E.A. Macedo. Solubility of sugars and sugar alcohols in ionic liquids: Measurement and PC-SAFT modeling. Journal of Physical Chemistry B, 117, 9980-9995, 2013
F.M. Maia, I. Tsivintzelis, O. Rodriguez, E.A. Macedo, G.M. Kontogeorgis. Equation of state modelling of systems with ionic liquids: Literature review and application with the Cubic Plus Association (CPA) model. Fluid Phase Equilibria, 332, 128-143, 2012