Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics

The properties of an aqueous solution of NaNO 2 were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the ion with water molecules. It was shown that the first hydration shell around the ion has a radius of at least 3.8 Å, and the...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2022-07, Vol.96 (7), p.1439-1444
Main Author: Tararushkin, E. V.
Format: Article
Language:English
Subjects:
Aqueous solutions
Bonding strength
Chemistry
Chemistry and Materials Science
Diffusion coefficient
Hydrogen bonds
In Memory of G.a. Martynov
Molecular dynamics
Parameterization
Physical Chemistry
Self diffusion
Sodium nitrite
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Summary:The properties of an aqueous solution of NaNO 2 were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the ion with water molecules. It was shown that the first hydration shell around the ion has a radius of at least 3.8 Å, and the weakest hydrogen bonds formed between the H 2 O molecules and the nitrogen atom of the ion. Because of weaker hydrogen bonds, the orientational relaxation times of ions in solution are shorter than those of H 2 O molecules. The self-diffusion coefficient of is greater than that of Na + , which agrees with the experimental data. The vibrational properties of the hydrated ion, studied using the power spectrum of atomic vibrations, showed insignificant deviations from the experimental data.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024422070305