Detailed microscopic study of 1 M aqueous NaCl solution by computer simulations

Structural and dynamics properties of aqueous NaCl 1M solution were studied from molecular dynamics simulation data obtained with 2117 rigid water mol ecules, 40 Na+ and 40 Cl- at 293K. The stability of the local structures fo rmed by ion pairs was determined first by their life times: 0.13, 0.14 and 0.27 ps for, respectively, negatively charged, neutral and positively charg ed ion pairs; The non-neutral pairs are stabilized by, at least, one counte rion. The nature of the peaks and bumps of the ion-ion radial distribution functions can be recovered from structural analysis so that it is possible to conclude that large ionic clusters stabilized by hydration molecules can be formed in electrolyte solutions. Self-diffusion coefficient analyses re inforced the clusters' formation. (C) 2000 Elsevier Science B.V. All rights reserved.