Effective Interaction Potentials for Alkali and Alkaline Earth Metal Ions in SPC/E Water and Polarization Model of Hydrated Ions

• Published in: The journal of physical chemistry. B 2006-06, Vol.110 (22), p.10888-10895
• Main Author: Gavryushov, Sergei
• Format: Article
• Language: English
• Subjects: Ions; Metals, Alkaline Earth - chemistry; Models, Chemical; Water
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp056872a

In the first paper (J. Phys. Chem. B, 2006, 110, 10878), effective ion−ion potentials in SPC/E water were obtained for Me−Me, Me−Cl-, and Cl-−Cl- pairs, where Me is Li+, Na+, K+, Mg2+, Ca2+, Sr2+, and Ba2+ cations. In this second part of the study of effective interionic potentials, ion−ion distribution functions obtained from implicit-water Monte Carlo simulations of electrolyte solution with these potentials have been explored. This analysis verifies the range of applicability of the primitive model of electrolyte. It is shown that this approximation can be applied to monovalent electrolyte solutions in a wide range of concentrations, whereas the nature of ion−ion interactions is notably different for 2:1 electrolytes. An improved model of ions is discussed. The model includes approximations of the ion hydration shell polarization and specific short-range ion−ion interaction. It allows approximation of the potential of mean force acting on ions in strong electric fields of highly charged macromolecules and bilayers.