NaCl salt effect on water structure: a Monte Carlo simulation study

ABSTRACT

Monte Carlo simulations and the nearest neighbour approach have been employed in the present study to investigate the effect of NaCl salt on the local structure of water at ambient conditions. The calculations are performed at increasing concentration of NaCl starting from C = 0.5 m up to 6 m. We investigate the influence of ions on the tetrahedral structure and the hydrogen-bonded network of water. The analysis shows that increasing salt concentration results in a reduction of the tetrahedral arrangement of water in favour of a non-tetrahedral arrangement. The use of the nearest neighbour approach allows us to determinate the origin and angular characteristics of this non-tetrahedral structure. Moreover it is demonstrated that compared to Na⁺, Cl⁻ ion has a larger effect on the tetrahedral structure of water.

KEYWORDS:

• Monte Carlo simulation
• nearest neighbour approach
• NaCl solution

Disclosure statement

No potential conflict of interest was reported by the author(s).