lsei_a_1156420_sm0787.doc (1.31 MB)

Prediction of Solubility Properties from Transfer Energies for Acidic Phosphorus-Containing Rare-Earth Extractants Using Implicit Solvation Model

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journal contribution
posted on 23.03.2016 by Donghai Yu, Ruobing Du, Suhui Zhang, Renjie Lu, Huaying An, Ji-Chang Xiao

The differences of thermodynamics energies from the pure phase to a solution were used to predict the solubility properties of acidic phosphorus–containing rare-earth extractants. Four solvents, namely tributylphosphate, n-dodecane, toluene, and n-octanol were used. The thermodynamic cycle of the implicit solvation model and the structure model with short carbon chains were used. The relationship obtained by simulation of the solubility properties and extractant structures agreed qualitatively with reported experimental results. These results provide guidance for the design of new efficient extractants.