Solvated ion dynamics in the water-formamide mixtures using molecular dynamics simulations

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Abstract
Molecular dynamics computer simulations have been performed for Na+-water-formamide mixtures over the whole concentration range of the mixed solvent. It is shown that the Na+ cation is preferentially solvated by formamide even if only small amounts of formamide are present in the mixture. Specific cation solvent shell formation leads to a drastic change of the ion microdynamics in the mixture compared to pure solvents. A possibility of extension of the molecular theory of limiting ionic mobility to mixed solvents was tested and could not be confirmed by the simulation.