Abstract
Aromatic separation from naphthas with low aromatic content is still a challenging issue. Cyclic carbonates have been recently reported as tunable CO2-derived organic solvents in this field, synergistically reducing CO2 emissions. In this work, an extended database of cyclic carbonates was created. COSMO-RS showed the designer capacity of cyclic carbonates by their functionalization, allowing to cover wide ranges of extractive properties. N-based and cyclic substituents revealed improved selectivities; conversely, cyclic functionalization enhances aromatic distribution ratios. Cyclic carbonates were implemented in a process simulator using COSMO/Aspen methodology, evaluating their aromatic/aliphatic separation performance at process scale to guide the design of these emerging solvents. Moving from molar basis (COSMO) to mass basis (COSMO/Aspen), it was found a reduced number of cyclic carbonates with potential in the studied separation. High purity BTEX fraction is effectively separated with selectivities over 15 and optimized by aromatic distribution ratios, drawing leading cyclic carbonates’ structures.
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