Modelling the physical properties of ionic liquid/metal salt mixtures with the soft-SAFT equation of state: application to carbon monoxide reactive separation

Abstract: In this contribution, a new approach to model the reactive absorption of carbon monoxide (CO) using copper(I)-based salts dissolved in ionic liquids (ILs) is presented. In particular, an accurate molecular-based equation of state, named soft-SAFT, is used to describe the thermophysical properties of binary mixtures of ILs and metallic salts, treating both compounds as independent species and therefore, developing a constant set of molecular parameters for each of them. With this model, it is possible to assess, in a second step, the reactive uptake of the gas species that is able to form complexes with transition metals in IL media under different operating conditions. This task is accomplished by adding specific cross-association interaction sites that simulate the complexation reaction between both compounds. Results obtained are in quantitative agreement with the experimental data for both the physical properties of the binary mixtures and the CO separation performance of the selected IL/metal salt mixtures.

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 Autoría: Zarca G., Ortiz I., Urtiaga A., Llovell F.,

 Congreso: European Symposium on Computer Aided Process Engineering: ESCAPE (27º : 2017 : Barcelona)

Editorial: Elsevier

 Año de publicación: 2017

Nº de páginas: 6

Tipo de publicación: Comunicación a Congreso

DOI: 10.1016/B978-0-444-63965-3.50038-6

ISSN: 1570-7946,2543-1331

Proyecto español: CTQ2015- 66078

Url de la publicación: https://doi.org/10.1016/B978-0-444-63965-3.50038-6