Extraction of cadmium by TODGA–dodecane and TBP–dodecane: A comparative study by MD simulation.

Molecular dynamics (MD) simulation of [Cd(II)] along with nitrate ions and water in dodecane was carried out for different nitric acid concentrations. The extraction process using N,N,N’,N’-tetraoctyldiglycolamide (TODGA) and tributyl phosphate (TBP), in biphasic systems, is also simulated at three nitric acid concentrations. In the TBP-based system, the formation of a third phase was observed at 3 M nitric acid concentration. Cd(II) ions form reverse micelles-like clusters with TODGA as an extractant in dodecane. The mass percentage of TODGA in these clusters decreases with increase in the acid concentration while increasing the size of the aggregates at the same time. [ABSTRACT FROM PUBLISHER]