Molecular Simulation of Alkaline Earth Halide Salt Solutions in Water and Organic Solvents

Many chemical properties are difficult or dangerous to measure experimentally, yet remain of interest for advancing efficiency in chemical processes. Molecular simulations can predict such properties a priori. Furthermore, they provide physical and chemical details on an atomistic level that cannot be resolved experimentally. In this work, we study all combinations of alkaline earth metal cations and halide anions that are experimentally water soluble using molecular simulations. We determine the densities for all salts in three solvents, namely water, methanol, and ethanol, using molecular models from the literature. Where possible, a comparison with experimental data is made, which is favorable in most cases. Additionally, we calculate the radial distribution function of the three solvent molecules around the ions, revealing a strong structuring of the solution in all cases. In subsequent studies, the employed models can be used to explore other properties, such as activity coefficients and transport properties.