Extraction of cesium ions in presence of ionophore such as dibenzo-18-crown-6 (DB18C6) from organic solvents (i.e chloroform, nitrobenzene, and octanol)-water biphasic system is reported by COSMO-RS (Conductor like Screening Model for Real Solvents) and Molecular dynamics (MD) simulation. High value of selectivity of Cs+-DB18C6 complex was obtained for nitrobenzene (7.03) at 308.15 K. It indicates an excellent extraction efficiency of nitrobenzene for Cs+ ion in presence of DB18C6. Thereafter to understand the mechanism of complexation and the behavior of crown ether ligand, we simulated 10 Cs+NO3- ion pairs and 10 DB18C6 at the preformed organic solvents-water interface. It was observed that the Cs+–DB18C6 complex formed during the simulation diffused at a slower rate as compared to other free species from the interface to bulk IL phase. The radial distribution function (RDF), free energies ,interaction energies and the diffusion coefficient during complexation of Cs+ with DB18C6 were also computed.

Extraction of cesium ion with dibenzo-18-crown-6 from aqueous solutions using organic solvents

254th National Meeting (2017)

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