Lithium Behavior in Salt-water System Explored by Molecular Dynamics Simulation

The molecular dynamics simulation method was adopted to study the transient characteristics of Li + , CO 3 2− , and SO 4 2− in Na + , K + , Li + , Cl − , and SO 4 2− /H 2 O system. The composition of Na + , K + , Li + , Cl − , SO 4 and CO 3 was selected to optimize the initial structural model and conduct dynamic simulation. The mean azimuth shift and diffusion coefficient of Li + , CO 3 2− , and SO 4 2− in the system, the radial distribution function and potential energy between Li + and −OW, SO 4 2 − and −OW as well as CO 3 2 − and −OW, and the dielectric constant of hydrogen bond were expounded and analyzed. At the same time, the Li enrichment behavior in the evaporation process of salt lake brine was analyzed based on the simulated data. The results show that the simulation results are in good agreement with the experimental values, which verifies that, compared with other ions, the crystallization of Li + and SO 4 2− occurs earlier after reaching saturation.