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

✍ Scribed by Léo Degrève; Fernando Luís B da Silva

• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 704 KB
• Volume: 87
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/s0167-7322(00)00122-7

✦ Synopsis

Structural and dynamics properties of aqueous NaCl 1M solution were studied from molecular dynamics simulation data obtained with 2117 rigid water molecules, 40 Na + and 40 CI-at 293K. The stability of the local structures formed 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 charged ion pairs. The non-neutral pairs are stabilized by, at least, one counterion. 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 reinforced the clusters' formation.