Electrostatic and Packing Contributions to the Structure of Water and Aqueous Electrolyte Solutions

Abstract

Abstract The role of electrostatic and packing contributions to the structure of water and aqueous electrolyte solutions has been investigated by the comparison of results of Molecular Dynamics simulations with those of analytical calculations for the corresponding Lennard-Jones systems. It is demonstrated that the electrostatic interactions play a dominant role in determining the characteristic data of the various radial distribution functions in the solutions, although their relative importance decreases with increasing pressure, temperature, and ionic concentration. It is proposed that for the analytical treatment of hydrogen bonded liquids the total potential should be subdivided into three regions - short range repulsion, potential minimum, long range electrostatic interactions - and a different theoretical approach should be employed for each region