Abstract
ABSTRACTWe present the result of molecular dynamics (MD) simulations to calculate the ionic mobilities μ of Na+ and Cl− ions in SPC/E water at 25°C using reaction field correction, simple truncation, and Ewald sums employing the Gear’s fifth order predictor–corrector and velocity Verlet algorithms. The static and dynamic properties of the Na+-water and Cl−-water systems are analysed and compared in terms of energetics, radial distribution functions, hydration numbers, residence times, and water diffusion to explain the behaviour of the ionic mobilities μ of Na+ and Cl− obtained from our MD simulations.
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