An Investigation of the Structure of Aqueous Electrolyte Solutions by Statistical Geometry
نویسنده
چکیده
Statistical geometry is employed for a quantitative description of deviations from regular octahedrality of water around monovalent ions and from regular tetrahedrality of solvent water around water molecules. For these deviations a new criterion is presented by taking into account octahedral and tetrahedral spatial symmetry groups. A geometrical definition of structure making and structure breaking is proposed and illustrated on the basis of molecular dynamics simulations of 2.2 molal aqueous KCl and Lil solutions with the flexible BJH model of water.
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