A molecular dynamics study of an aqueous LiI solution between Lennard-Jones walls

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Abstract
An MD simulation of a 2.2 m aqueous LiI solution between 12‐6 Lennard‐Jones walls has been performed which extended over 19 ps at an average temperature of 283 K. The basic tetragonal cell contained 200 ST2 water molecules and eight ions of each kind described as Lennard‐Jones spheres with an elementary charge at the center. The effect of the walls on the hydration shell of the ions is investigated by means of ion–water radial distribution functions. Anisotropic water pair correlation functions are reported in order to show specific structural features near the walls. Changes in translational and rotational motions of the water molecules near the walls are discussed by means of velocity and angular velocity autocorrelation functions and their spectral densities, respectively.