A study of the additivity of interactions in cation-water systems |
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| Institution: | 1. Vajra Instruments, Lincoln, NE 68588, United States;2. Department of Chemical and Biomolecular Engineering, University of Nebraska, Lincoln, NE 68588, United States;1. Department of Engineering Sciences, The Ångström Laboratory, Uppsala University, P.O. Box 534, Uppsala SE-751 21, Sweden;2. Department of Chemistry, The Ångström Laboratory, Uppsala University, P.O. Box 534, Uppsala SE-751 21, Sweden |
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| Abstract: | The mono- to tetra-hydrates and hexahydrates of Na+, Mg2+ and Al3+ have been taken as examples to investigate to what extend the interactions in water-metal complexes can be replaced by sums of water-water and water-ion two-body interactions. It is found that the quality of the approximation of pairwise additivity of the interaction energies decreases with increasing charge of the ion and also with the number of water molecules in the hydrates. For cations with a charge of more than two the pair approximation can be expected to significantly influence the results of computer simulations of electrolyte solutions. |
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