Ion Solvation and Water Structure in an Aqueous Sodium Chloride Solution in the Gigapascal Pressure Range.

The structure of a 3 (= mol/kg) NaCl aqueous solution at 1.3 and 1.7 GPa and 300 K, as well as at an ambient condition, is determined by synchrotron X-ray diffraction measurements combined with an empirical potential structure refinement (EPSR) modeling. When the solution is pressurized to the gigapascal pressure range, the ice-like hydrogen-bonded water network at 300 K/0.1 MPa is drastically perturbed to give rise to a simple, liquid-like water molecules arrangement retaining the hydrogen bonds. The coordination number of the chloride ion increases from around 6 at 0.1 MPa to about 16 at 1.7 GPa, accompanied by the extended solvation shells' evolution. On the other hand, the sodium ion's solvation structure does not change significantly with pressure and consists of 6-fold water molecules' coordination. We discuss a structure makers/breakers' concept for the ion solvation concerning the water structure in the gigapascal pressure range.