Current Science

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Tri-n-butyl phosphate (TBP) is an important extractant for heavy metal ions. The microscopic structure of TBP/n-octane mixtures as a function of concentration of TBP is examined through atomistic molecular dynamics simulations. A weak association between TBP molecules both in pure TBP as well as in the octane solution is established. In dilute TBP/n-octane solutions, TBP molecules are inhomogeneously distributed. Structural results from simulations are compared with experimental X-ray and neutron scattering data. Features are assigned through calculations of partial structure factors.

Keywords

Atomistic Molecular Dynamics, Heavy Metal Extraction, n-Octane, Structure Factor, Tri-n-Butyl Phosphate.
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