Liem X. Dang, Julia E. Rice, et al.
JACS
We present the results of simulations using water-water and water-ion models that include explicit nonadditive polarization energies. The water-water potential has been adjusted to fit the experimental water density and potential energy. The resulting potential is used in a simulation of liquid water. In addition to the density and potential energy, the model also fits the experimental radial-distribution functions and the diffusion coefficient well. Water-ion parameters are derived similarly and include, in addition to polarization nonadditivity, three-body exchange repulsion. The model is then used to compute the energy of ion-water clusters. The agreement with experimental energies of cluster formation is very good. © 1990, American Chemical Society. All rights reserved.
Liem X. Dang, Julia E. Rice, et al.
JACS
Liem X. Dang, Julia E. Rice, et al.
The Journal of Chemical Physics
David C. Spellmeyer, Peter D. J. Grootenhuis, et al.
Journal of Physical Chemistry