Elucidation of the desalination mechanism of solvent extraction method through molecular modeling studies

Desalination by solvent extraction is a simple and cost-effective technology to replace current ones. Although desalination solvents are continually developed, there is still a lack of understanding of the mechanism. In this study, we elucidate the solvent extraction desalination mechanism at the atomic level using molecular dynamics(MD) simulations. Three organic solvents octylamine(8A), dibutylamine(DBA), and 2-ethylhexylamine(EHA), which all have the same chemical composition but the amine group at different positions, were used. We simulated the desalination process from the brine-and-organic-solvents-mixing step to the brine-separation step. The MD simulations showed that DBA and EHA formed planar clusters while 8A formed gel clusters. By analyzing MD trajectories, we identified two types of water recovery mechanism, in which DBA and EHA clusters selectively absorb water and 8A traps brine by forming a gel structure. The polar interactions between water molecules and solvents are important driving forces for the absorption of water. To explain the desalination performances of DBA and EHA, morphological characteristics and surface polarity of the clusters were measured. It was found that a higher surface polarity facilitates more water absorption. Partial recovery of the salt ions was attributed to the surface polarity of the organic solvent clusters. [Display omitted] •Solvent extraction desalination is a state-of-the-art technology.•Lack of understanding of the solvent extraction desalination mechanism.•Molecular dynamics simulation can describe the desalination at atomic level.•Surface polarity of the solvent clusters determines the water recovery