MOLECULAR DYNAMICS SIMULATION STUDY OF IONIC HYDRATION AND ION ASSOCIATION IN DILUTE AND 1 MOLAL AQUEOUS SODIUM CHLORIDE SOLUTIONS FROM AMBIENT TO SUPERCRITICAL CONDITIONS

Abstract

The increasing demand for accurate equations of state of fluids under extreme conditions and the need for a detailed microscopic picture of aqueous fluids in some areas of geochemistry (e.g., mineral dissolution/precipitation kinetics) potentially make molecular dynamics (MD) simulations a powerful tool for theoretical geochemistry. We present MD simulations of infinitely dilute and 1 molal aqueous NaCl solutions that have been carried out in order to study the systematics of hydration and ion association over a wide range of conditions from ambient to supercritical and compare them to the available experimental data.