Abstract
Molecular dynamics (MD) simulations of aqueous ionic solutions have been performed in orderto identify intermediate-range order (IRO), that is, spatial correlation between species beyondnearest-neighbour distances. The effect of increasing concentration and cation charge(M+,M2+,and M3+) on IRO is systematically investigated. Spatial correlation betweencations at relatively long range is probed in both real space at about10.0 Å by radial distribution functions, and in reciprocal space at about0.8 Å−1 by static structure factors. Well defined correlation between cations with elevated charge atthis distance has been observed, that is in full agreement with the quasi-close-packingmodel proposed on the basis of x-ray diffraction measurements on ionic solutions. Timecorrelation functions of density fluctuation at different wavevectors have been calculated.These correlation functions indicate that the timescale of structural relaxation in thespatial range typical of IRO is very slow in the case of concentrated solutions containingM2+ orM3+ cations.
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