Journal
FUEL PROCESSING TECHNOLOGY
Volume 92, Issue 1, Pages 39-52Publisher
ELSEVIER
DOI: 10.1016/j.fuproc.2010.08.018
Keywords
COSMO-RS; Ionic liquids; Thiophene; Benzothiophene; Dibenzothiophene; Desulphurization
Funding
- Department of Science and Technology (DST), Government of India [SR/FTP/08-08]
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Ionic Liquids ILs provide an important alternative in removing aromatic sulphur compounds by Liquid-Liquid Extraction (LLE). A total of 28 anions and 6 cations resulting in 168 possible combinations were screened via COSMO-RS (Conductor Like Screening MOdel for Real Solvents). Initially benchmarking was performed to predict the infinite dilution activity coefficients of thiophene in ionic liquids. Comparison with literature values involving 8 ILs with 20 points gave the average root mean square deviation (RMS) to be 11%. Thereafter artificial simulated diesel, aromatic sulphur compound and the cation and anion combination was used to predict the capacity (C) and selectivity (S) at infinite dilution. In general the selectivities were found to decrease in the following order: thiophene (4-24) > benzothiophene (2-12)> dibenzothiophene (1-7). The different hetero atom (N,S,O) and its location in the cation structure strongly influenced the selectivity and capacity at infinite dilution for all the three aromatic sulphur compounds. It was found that the cation without the aromatic ring combined with anions having sterical shielding effect such as [SCN], [CH3SO3], [CH3COO], [Cl], and [Br] proved to be the most favourable IL for desulphurization.[EMMOR][SCN] proved to be the most viable IL for the removal of all the three aromatic sulphur compounds. (C) 2010 Elsevier B.V. All rights reserved.
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