Computer simulations of highly-concentrated aqueous solutions of ionic salts: modeling of the pre-crystallization phases

Michal Zapalowski; Witold M. Bartczak

doi:10.1117/12.280709

14 July 1997 Computer simulations of highly-concentrated aqueous solutions of ionic salts: modeling of the pre-crystallization phases

Michal Zapalowski, Witold M. Bartczak

Author Affiliations +

Proceedings Volume 3178, Solid State Crystals: Growth and Characterization; (1997) https://doi.org/10.1117/12.280709
Event: XII Conference on Solid State Crystals: Materials Science and Applications, 1996, Zakopane, Poland

Abstract

The computer simulation method has been applied to study the structure of aqueous solutions of simple ionic salts in the region of very high concentrations. Most of the calculations were performed using different versions of the molecular dynamics method for sodium chloride, lithium chloride and sodium hydroxide solutions. The concentrations ranged from 0.5 M to saturated solutions, in some cases as much as 20 M. The structures of hydration shells of the ions were analyzed using such tools as radial distribution functions, Voronoi tessellations, O'Keeffe coordination numbers, etc. Particularly careful analysis was applied to the topological properties of the ionic structures in solution. Ruff's theory of ionic quasi-lattices in concentrated solutions was investigated for LiCl, NaCl, NaOH and MgCl₂ solutions. The distributions of the number of faces of the Voronoi polyhedra were calculated for the ionic substructures in the configurations produced by the molecular dynamics simulation. The increase of the salt concentration causes evolution of these distributions towards appearance of predominant geometries of the Voronoi polyhedra, what is reflected by the appearance of the peaks at certain numbers of faces of the polyhedra. This provides a proof for existence of the ordered structures of ions in the solution.

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Michal Zapalowski and Witold M. Bartczak "Computer simulations of highly-concentrated aqueous solutions of ionic salts: modeling of the pre-crystallization phases", Proc. SPIE 3178, Solid State Crystals: Growth and Characterization, (14 July 1997); https://doi.org/10.1117/12.280709

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