Density functional theory and molecular dynamics simulation data set of sodium sulfate solution structure

The data are based on the ion hydration structure and ion association behavior in Na2SO4 aqueous solution, and the classical molecular dynamics ( MD ) simulation trajectory and density functional theory ( DFT ) data are systematically integrated. The data set generation process is as follows: The simulation system uses Na2SO4 aqueous solution as the research object, and the concentration ( WSR ) range covers 1100 to 20, covering the dilute solution to the saturated concentration region.

MD simulation was performed using the GROMACS software package. The SPC/E standard three-point water model was used for the water molecule model, and the OPLS-AA all-atom force field was used to simulate the interaction between water molecules and ions. Density functional theory calculations were performed using the Gaussian16B software package.