Carbon nanotubes (CNTs) are prominent candidates for the separation of various polar and non-polar liquid mixtures. Numerous studies report the application of CNTs for isolating the binary aqueous liquid mixtures, but very few demonstrate the separation of organic liquid mixtures. Here, we investigate the selective permeation of cosolvents such as ethanol, isopropanol, n-butanol, acetone, and tetrahydrofuran into the CNTs from the binary mixtures of benzene using molecular dynamics simulations. Our findings reveal that extremely small-sized (11,0) CNTs achieve almost 100% cosolvent capture selectivity in all five equimolar binary mixtures. In considerably bigger-sized CNTs such as (20,0), benzene accumulates inside along with the cosolvent, however, forms a well-distinguishable layer close to the interior wall of CNTs analogous to the second layer of a double-walled CNT. The results confirm that the liquid capture and selectivity are governed by the polarity and molecular size of the solvents as well as the CNT diameters.
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