Lx. Dang, SOLVATION OF AMMONIUM ION - A MOLECULAR-DYNAMICS SIMULATION WITH NONADDITIVE POTENTIALS, Chemical physics letters, 213(5-6), 1993, pp. 541-546
Detailed solvation properties of an ammonium ion in polarizable water
as a function of the number of water molecules are studied. Extensive
molecular dynamics simulations are carried out to compute successive b
inding enthalpies of the ionic clusters, solvation enthalpies, and str
uctural properties of aqueous ionic solutions. The results of these si
mulations indicate that water molecules in the first hydration shell a
re tetrahedrally coordinated to the ammonium ion. The distribution of
the static orientation of water dipole moments is calculated and found
to be rather broad when compared to corresponding results obtained fo
r simulations that use spherical cations.