Computer Simulation of Oxygen and Nitrate Ion Absorption by Water Clusters
A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova, A. A. Galasheva, and A. N. Novruzov
Abstract—Using the molecular dynamics method, the joint absorption of oxygen and nitrate ions by water clusters is studied in terms of the polarizable model of flexible molecules. Significant fluctuations are observed in the number of hydrogen bonds in the clusters during the addition of ions to water–oxygen aggregates. Dielectric permittivity noticeably changes upon the addition of O2 molecules to water clusters and nitrate ions to oxygen-containing water clusters. After the absorption of oxygen molecules and nitrate ions, water clusters markedly lose the ability to IR absorption. The Raman spectrum of a medium formed from disperse aqueous system, oxygen, and nitrate ions displays a greater number of bands than the spectrum of a system of pure water clusters.