Monte Carlo studies of the structure of dilute aqueous sclutions of
Li+, Na+, K+, F-,
and Cl-.
Abstract:
Monte Carlo-Metropolis statistical thermodynamic computer simulations are reported for dilute aqueous
solutions of Li+, Na+, K+, F-, and Cl-.
The calculations are carried out on systems consisting of one ion
and 215 water molecules at 25°C and experimental densities. The condensed phase environment is modeled
using periodic boundary conditions. The configurational energies are developed under the assumption of
pairwise additivity by means of potential functions representative of nonempirical quantum mechanical
calculations of the ion-water and water-water energies. The internal energies, radial distribution functions,
and related thermodynamic properties are calculated for each system. The structure of the local solution
environment around each dissolved ion is analyzed in terms of quasicomponent distribution functions. The
results are compared with analogous calculations on a smaller system to estimate the effect of long-range
forces in the ion-water potential function on the calculated results.