COSMO-based/Aspen Plus process simulation of the aromatic extraction from pyrolysis gasoline using the 1[4empy] [NTf2] + [emim] [DCA]} ionic liquid mixture


The ionic liquids (ILs) have been widely studied as potential replacements of conventional solvents in the extraction of aromatic hydrocarbons from alkanes. However, most of the literature is focused in obtaining liquid liquid equilibria experimental data without studying the complete extraction and IL regeneration process. In this paper, a computer-aided methodology combining COSMO-based molecular simulations and Aspen Plus process simulations has been used to study the extraction process of aromatic hydrocarbons from pyrolysis gasoline employing a binary mixture of 1-ethyl-4-methylpyridinium bis(trifluoromethylsulfonyl)imide ([4empy] [NTf2]) and the 1-ethyl-3-methylimidazolium dicyanamide aemim][DCAD ILs as solvent. An extensive comparison (more than 600 points) between experimental data and the predictions obtained by the COSMO-based thermodynamic model of liquid liquid and vapor liquid equilibria and ILs physical properties was made for validation purposes. Process simulations were performed in three system configurations: with one, two, or three flash distillations in the IL recovery section. The potential advantage of using binary IL-IL mixture as extracting solvent was studied in the whole range of composition. The configuration with three flash distillations and the binary IL -IL mixture with a 75% of [4empy] NTf2 were selected as the optimal conditions to increase aromatic recovery and purity, improving the separation performance respect to the neat ILs.






Larriba, M; de Riva, J; Navarro, P; Moreno, D; Delgado-Mellado, N; Garcia, J; Ferro, VR; Rodriguez, F; Palomar, J

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The authors are grateful to Ministerio de Economia y Competitividad (MINECO) of Spain for financial support of Projects CTQ2014-52288-R and CTQ2014-53655-R and to Comunidad Autonoma de Madrid for the Project S2013/MAE-2800. Noemi Delgado-Mellado also thanks MINECO for awarding them an FPI grant (Reference BES-2015-072855) and Marcos Larriba also thanks MINECO for awarding him a Juan de la Cierva-Formacion Contract (Reference FJCI-2015-25343). Pablo Navarro thanks Fundacao para a Ciencia e a Tecnologia for awarding him a postdoctoral grant (Reference SFRH/BPD/117084/2016). We are very grateful to Centro de Computacion Cientifica de la Universidad Autonoma de Madrid for computational facilities.

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