A series of constant-temperature/constant-pressure molecular
dynamics simulations of aqueous NaCl solutions
at different salt concentrations is carried out to investigate the
structure and the dynamical properties. The
simulations were performed with the number of molecules ranging from
256 to 2000. The simulations cover
several nanoseconds to ensure the convergence of the results and to
enable a proper determination of ion−ion radial distribution functions. The flexible SPC water model is
used as the solvent, while the ions are
treated as charged Lennard-Jones particles. Only a weak influence
of the salt concentration is found on the
ion−ion pair correlation functions. The structures of the
hydrated shells around ion pairs are studied using
three-body correlation functions. The self-diffusion and
interdiffusion coefficients are found to decrease
with an increase of salt concentration. Molar conductivities are
calculated at different salt concentrations.
The residence times of water molecules in the hydration shells as
well as the residence times of contact and
solvent-separated ion configurations are determined.
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