New Salting Effect Theory: Experimental and computational thermodynamics of the volatility of inorganic salts

Investigating the volatility of inorganic salts during distillation is essential for optimizing the distillation process of salt-containing solutions for the purification of electronic-grade chemicals, lithium extraction from salt lakes, and seawater desalination. This study proposes a new theory of the distillation salt effect: when inorganic salts are dissolved in a solid form at atmospheric pressure, they exhibit volatility in that solution. Atmospheric distillation experiments. These experiments confirmed the volatility of the inorganic salts in the solution and provided vapor–liquid equilibrium (VLE) data for each salt’s aqueous solution. Finally, a method for predicting the VLE behavior of inorganic salt solutions was developed using a combination of molecular dynamics (MD) simulations, quantum chemical (QC) calculations, and the conductor-like screening model-Segment Activity Coefficient (COSMO-SAC) model. This method successfully predicted the VLE behavior of LiCl, NaCl, and KCl aqueous solutions at low salt concentrations ( x s  < 0.05), the predicted values aligned well with the experimental data.