INTEGRAL-EQUATION APPROACHES TO STRUCTURE AND THERMODYNAMICS OF AQUEOUS SALT-SOLUTIONS

Results for free energy, entropy, enthalpy and internal energy of solvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric solvation terms which together always contribute significantly to the free energy of hydration of ions.