Monte Carlo studies of the structure of dilute aqueous sclutions of Li+, Na+, K+, F−, and Cl−

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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.

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