Density functional theory based molecular-dynamics study of aqueous iodide solvation.

J M Heuft; E J Meijer

doi:10.1063/1.2013209

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Density functional theory based molecular-dynamics study of aqueous iodide solvation.

J M Heuft·E J Meijer

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Abstract

We study the solvation of iodide in water using density functional theory based molecular-dynamics simulations. Detailed analysis of the structural and dynamical properties of the first solvation shell is presented, showing a disruptive influence of the ion on the local water structure. Iodide-water hydrogen bonding is weak, compared to water-water hydrogen bonds. This effective repulsive ion-water interaction leads to the formation of a quite unstructured solvation shell. The dynamics of water molecules surrounding the iodide is relatively fast. The intramolecular structural and electronical properties of water molecules around the ion are not affected.

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Chemistry, Physical Chlorides Computer Simulation Electrons Fluorides Hydrogen Hydrogen Bonding Iodides Ions Models, Chemical Molecular Conformation Software Solvents Thermodynamics Water Journal Article Research Support, Non-U.S. Gov't

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J M Heuft, E J Meijer. 2005-09-01. Density functional theory based molecular-dynamics study of aqueous iodide solvation.. https://doi.org/10.1063/1.2013209

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