464033 Modeling of Alternative Solvents for Sustainable Processes: Supercritical CO2 and Ionic Liquids

Monday, November 14, 2016: 3:31 PM
Yosemite C (Hilton San Francisco Union Square)
Lourdes F. Vega, Chemical Engineering Department, Gas Research Center. The Petroleum Institute, Abu Dhabi, United Arab Emirates and Felix Llovell, Chemical Engineering and Materials Science Department, Institut Químic de Sarrià. Universitat Ramon Llull., Barcelona, Spain

A great effort has been devoted in recent years to develop “green” processes, searching for lowering their impact in the environment with respect to existing ones. One of the key steps towards the development of sustainable chemical processes is the replacement of traditional solvents by others with lesser environmental impact. In this regard, supercritical fluid technology has allowed significant improvements in several industrial processes, and there are still many opportunities for further applications in new emergent areas. Ionic liquids (ILs) and deep eutectic solvents (DESs also appear as promising alternative solvents for some of the existing processes, as well as emerging ones. Additionally, supercritical CO2 in combination with ILs can be used in continuous green biocatalytic processes. In this manner, CO2 is converted from a residue into an added value compound or into a catalytic co-solvent.

This contribution provides some perspectives on opportunities for new or advanced applications of supercritical fluids and ILs for sustainable processes. The particular choice of the systems is due to the inspiring work of Prof. Cor J. Peters in these areas. After a general overview, we will present some specific applications that have been modeled using an advanced molecular-based equation of state (EoS), the soft-SAFT EoS [1,2]. In particular, several examples on CO2-water mixtures [3], the solubility of supercritical CO2 in fatty acid esters [3], the removal of acid gases by studying the ternary diagram of these mixtures with CO2 and ILs [4], and the application of ILs for biomass deconstruction processes [5] will be characterized.

This work highlights how the molecular modeling can assess the choice of the right solvent in a specific application, a very useful tool when dealing with the design of new sustainable processes.


Partial financial support for this work has been provided by the Catalan government under project 2014-SGR1582. 



[1] F.J. Blas, L.F. Vega, Mol. Phys. 92 (1), 135-150 (1997).

[2] F.J. Blas, L.F. Vega, Ind & Eng. Chem. Res. 37 (2), 660-674 (1998).

[3] F Llovell, LF Vega, J. Supercrit. Fluids 96, 86-95 (2015)

[4] F. Llovell, M.B. Oliveira, J.A.P. Coutinho, L.F. Vega, Catalysis Today 255, 87-96 (2015).

[5] N. Mac Dowell, F. Llovell, N. Sun, J.P. Hallett, A. George, P.A. Hunt, T. Welton, B.A. Simmons, L.F. Vega, J. Phys. Chem. B 118 (23), 6206-6221 (2014).

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