Structural analysis of multicomponent LiCl-MgCl2- D2O/H2O solutions

We propose to conduct a neutron scattering investigation of the multicomponent LiCl-MgCl2-D2O/H2O aqueous system. The neutron scattering measurements will provide insights into the hydration shell of ions and the hydrogen bond network as a function of solution composition. Experiments are expected be conducted at the NIMROD (or SANDALS) diffractometer. Assisted by EPSR, the scattering data could provide the hydration structure of Mg2+(H2O)n, Li+(H2O)n and Cl-(H2O)n, also show the contact ion pairs (Mg2+...Cl-, Li+...Cl-) property in these aqueous solutions. These experiments will be complemented by ab initio and classical molecular dynamics simulations of LiCl-MgCl2-D2O/H2O to aid neutron scattering interpretation. This experiment-theory approach will link the atomistic processes to the conditions of solution composition affecting LiCl crystallization. Such knowledge will provide informed-based guidelines for selecting additives in the LiCl-MgCl2-H2O system that promote the separation and purification of LiCl, an important battery raw materials and chemical raw material. Insights gained by this study will also be applicable to the crystallization of other inorganic materials from multicomponent aqueous systems.