A molecular dynamics study for the extraction of Cs⁺ and Na⁺ ions using dicyclohexano-18-crown-6 with octanol

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 m²/s) at the octanol–water interface was found to be smaller than that of other species.

KEYWORDS:

• Crown ether
• interface
• Cs⁺ and Na⁺ extraction
• molecular dynamics
• interaction energy

Supplemental data

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Funding

This work was funded by the Board of Research in Nuclear Sciences (BRNS, Government of India) vide scheme no. 2013/36/30-BRNS/2352, dated 26.11.2013.

Additional information

Funding

This work was funded by the Board of Research in Nuclear Sciences (BRNS, Government of India) vide scheme no. 2013/36/30-BRNS/2352, dated 26.11.2013.