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Computer Simulation of the Stability of Water Clusters Containing Nitrogen Oxide Molecules
Computer Simulation of the Stability of Water Clusters
Containing Nitrogen Oxide Molecules

Colloid Journal, Vol. 66, No. 5, 2004, pp. 523–530. Translated from Kolloidnyi Zhurnal, Vol. 66, No. 5, 2004, pp. 588–596. Original Russian Text Copyright © 2004 by Galashev, Chukanov.

A. E. Galashev and V. N. Chukanov

Abstract—The stability of water clusters containing nitrogen oxide molecules is studied by the molecular
dynamics method. The composition and size of thermodynamically stable heteroclusters are determined. The
inclusion of two molecules of nitrogen oxide into aggregates containing seven or more water molecule increases
the cluster stability. The correlation between the stability of heteroclusters and the ratio of self-diffusion coefficients of molecules of different kinds is observed. The real part of the cluster permittivity is maximal in the
vicinity of the frequency of 200 cm–1. The inclusion of nitrogen oxide molecules into water clusters increases
the characteristic frequency of dielectric relaxation. In general, heteroclusters are more stable with respect to
perturbations caused by an external electric field than pure clusters with the same number of water molecules.
The clusterization of water vapors accompanied by absorption of polar molecules of impurity favors a decrease
in the greenhouse effect.

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