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 х 10⁻⁹m²/s) at the octanol–water interface was found to be smaller than that of other species.