Ab Initio Random Structure Search for Stoichiometric Water-Salt Structures at High Pressure

At ambient conditions, only a limited amount of salt can be dissolved in water. At high pressure, however, the solubility properties of mixtures may change as more tightly packed structures are favored over configurations that have a low internal energy. To investigate this possibility, we apply ab initio random structure search methods to look for stable stoichiometric water-NaCl compounds. The goal of this project is to predict novel structures with density functional theory so that they be made in the laboratory with diamond anvil cell experiments.