Abstract
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom model for methanol are combined with the force field for ions by Dang [J. Amer. Chem. Soc., 1995, 117, 6954] to describe the entire system. Our principal focus is to study the effects of two variables, namely, the solvent composition and ion concentrations on the solution's density, on the structural properties, self-diffusion coefficients of the species and the dielectric constant. Moreover, we performed a detailed analysis of the first coordination numbers of the species. Trends of the behaviour of the average number of hydrogen bonds between solvent molecules are evaluated.
Highlights
Theoretical studies of ionic solutes in water have generated an enormous amount of literature during the recent decades
We begin with the description of the effect of the density of solutions on the solvent composition and on the ion concentration
The simulation results are compared with the experimental data for sodium chloride aqueous solutions and with the data reported by Takenaka and Takemura [39] for solutions involving a solvent of two species, water and methanol
Summary
Theoretical studies of ionic solutes in water have generated an enormous amount of literature during the recent decades. Less studies have been devoted to the properties of ionic solutes, even simple salts, in combined solvents that include water and an organic component These systems exhibit a wide range of physicochemical phenomena. The addition of ionic species to each of the above mentioned combined, e.g., two-component, solvents results in complex systems with peculiar structural, thermodynamic, dynamic and dielectric properties dependent on the ion concentration, on the type of co-solvent, and on the solvent composition, besides temperature and pressure. The principal objective of the present work, as a part of an ampler project, is to investigate the microscopic structure and other properties of sodium chloride ionic solutions at different ion concentrations with water-methanol mixed solvent in the entire range of compositions. More precise and profound insights into the thermodynamics of this type of solutions, the analyses of an ampler set of dynamic and dielectric properties, require additional explorations
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