A molecular dynamics study for the extraction of Cs+ and Na+ ions using dicyclohexano-18-crown-6 with octanol. Issue 14 (22nd September 2017) - Biswas, Rima
ABSTRACT: Molecular dynamics (MD) simulation was conducted to explore the extraction mechanism of Cs + and Na + ions in the octanol–water biphasic system containing the ionophore: dicyclohexano-18-crown-6 (DCH18C6). The rate of phase separation for the Na + NO3 − system was rapid as compared to Cs + NO3 − and mixed metal ion systems. Further, the binding energy during complexation of Na + cation is −55.86 kcal/mol which was found to be more than that of Cs + ion (−31.23 kcal/mol). A large sharp peak height for radial distribution function in both Cs–CE and Na–CE complexes suggests a high stability and a strong interaction. The self-diffusion coefficient of the Cs + –CE complex (0.054 10 −9 m 2 /s) at the octanol–water interface was found to be smaller than that of other species.