Intermolecular structure in tri-n-butyl phosphate/n-octane mixtures: a molecular dynamics simulation study

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.