A molecular dynamics study for the extraction of Cs+ and Na+ ions using dicyclohexano-18-crown-6 with octanol. Issue 14 (22nd September 2017)

• Record Type: Journal Article
• Authors: Biswas, Rima; Ghosh, Pallab; Ali, Sk. Musharaf; Banerjee, Tamal
• Is Part Of: Separation science and technology. Volume 52:Issue 14(2017)
• Page Start: 2291
• Page End: 2299
• Publication Date: 2017-09-22
• Subjects: Crown ether -- interface -- Cs+ and Na+ extraction -- molecular dynamics -- interaction energy; Separation (Technology) -- Periodicals; 660.284205
• DOI: 10.1080/01496395.2016.1275691
• Languages: English
• ISSNs: 0149-6395

Abstract

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.