Results
Title

Monte Carlo simulation study of the structure of calcium and potassium chlorides ternary solutions.

Authors

Rjiba, Abdelkarim; Hog, Sahbi El; Bouazizi, Salah; Jelassi, Jawhar; Dorbez-Sridi, Rachida

Abstract

Monte Carlo simulations were conducted on pure water and aqueous calciumand potassium chloride ternary solutions at different salts concentrations. To assess the local order within the solutions, the Monte Carlo simulations utilised the Madrid-2019 force field, usingtheTIP4P/2005 water model and scaled charges. The results demonstrate that as the salt concentrations increase, there is a notable decrease in the contribution of the structured tetrahedral arrangement of water molecules, favouring an unstructured configuration instead. The use of the nearest neighbour approach, provided unambiguous information regarding the radial and orientation characteristics of the unstructured configuration of water. Structures of the solvation shells around ions are also studied. The Monte Carlo simulations indicate that as the salt concentration increases, the hydration number around the cation decreases. This effect is likely due to the occasional substitution of some water molecules in the first hydration shell by chlorine ions.

Subjects

MONTE Carlo method; POTASSIUM chloride; IONIC solutions; CALCIUM chloride; SOLVATION

Publication

Physics & Chemistry of Liquids, 2025, Vol 63, Issue 1, p55

ISSN

0031-9104

Publication type

Academic Journal

DOI

10.1080/00319104.2024.2353114