High Temperature, 2012, Vol. 50, No. 2, pp. 204–213. Original Russian Text © A.E. Galashev, 2012, published in Teplofizika Vysokikh Temperatur, 2012, Vol. 50, No. 2, pp. 222–232.

Molecular Dynamics Simulation of Adsorption of Ozone and Nitrate Ions by Water Clusters

A. E. Galashev

Abstract—Coadsorption of ozone molecules and nitrate ions by water clusters was studied by the molecular dynamics technique. The maximum value of an average O–H⋅⋅⋅O bond length in a water carcass is realized at the minimum specific number of such bonds when the ratio of adsorbed ozone molecules to nitrate ions captured by a cluster is two. IR absorption and reflection spectra were reshaped significantly, and new peaks appeared at Raman spectra due to the addition of ozone and nitrate ions to the disperse water system. After ozone and nitrate ions were captured, the average (in frequency) IR reflection coefficient of the water disperse system increased drastically and the absorption coefficient fell.

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