Abstract
We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium
sulfates at ambient conditions in terms of the relevant radial distributions
functions and the corresponding first-order difference of the sulfur-site neutronweighted
distribution functions generated by isothermal-isobaric molecular
dynamics simulation. We determined of the partial contributions to the neutronweighted
distribution functions, to identify the main peaks, and the effect of the
contact ion-pair configuration on the resulting H ! S coordination number.
Finally, we assessed the extent of the ion-pair formation according to Poirier-
DeLap formalism and highlighted the significant increase of the ion-pair
association exhibited by these salts with cation charge.