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

EV Tararushkin, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 1439-1444 (2022).

DOI: 10.1134/S0036024422070305

The properties of an aqueous solution of NaNO2 were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the NO2- ion with water molecules. It was shown that the first hydration shell around the NO2- ion has a radius of at least 3.8 angstrom, and the weakest hydrogen bonds formed between the H2O molecules and the nitrogen atom of the NO2- ion. Because of weaker hydrogen bonds, the orientational relaxation times of NO2- ions in solution are shorter than those of H2O molecules. The self-diffusion coefficient of NO2- is greater than that of Na+, which agrees with the experimental data. The vibrational properties of the hydrated NO2- ion, studied using the power spectrum of atomic vibrations, showed insignificant deviations from the experimental data.

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