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Gas Phase Cluster Formation of Sodium Chloride and Water: Monte Carlo Simulations

Abstract Monte Carlo simulations of a system of 200 water and 24 NaCl molecules at 6 different densities in the range from 0.003 g/cm3 to 0.999 g,/cm3 and T = 125 °C and 225 CC were performed to obtain some insight into cluster formation which should precede and determine the formation of aerosol structures and has possibly played some role in prebiotic atmosphere chemistry. Solute hydration occurs already at very low concentrations mainly in the form of hydrated molecules ("contact ion pairs"). At higher densities larger cluster structures are observed, leading rather continuously to the structure of the supersaturated 7.1 M NaCl solution at the same temperature. Radial distribution functions, coordination numbers and particle interaction energies are discussed with respect to the simulation parameters density and temperature