Solvation Structure of Ions in Water
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Molecular dynamics simulations of ions in water are reported for solutions of varying solute concentration at ambient conditions for six cations and four anions in 10 solutes. The solutes were selected to show trends in properties as the size and charge density of the ions change. The emphasis is on how the structure of water is modified by the presence of the ions and how many water molecules are present in the first solvation shell of the ions.
Keywordsanion cation molecular dynamics potential functions solvation water
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