Molecular dynamics calculation of infra-red spectra of ultra-dispersed atmospheric moisture
Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)
Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham
Affiliations: Institute of Industrial Ecology, Ural Division, Russian Academy of Sciences, Sofia Kovalevskaya Str., 20a, Yekaterinburg, 620219 Russia
Abstract: The absorption and scattering of IR radiation by aqueous ultradisperse systems that absorb nitrogen, oxygen, or argon are studied with the molecular dynamics method on the basis of a flexible molecule model. After nitrogen or argon is captured by an aqueous disperse system, the absorption of the IR radiation by this system increases owing to the enhancement of intramolecular vibrations. It is demonstrated that the integral intensity of absorption of IR radiation decays after water clusters adsorb oxygen. As the nitrogen concentration in a system of water clusters rises, the power of IR radiation emitted by the system increases significantly. The attachment of molecular oxygen by clusters leads to decay of the power of their IR radiation, while the capture of atomic oxygen, on the contrary, is accompanied by an increase in the rate of dissipation of energy accumulated by water aggregates. The power of radiation generated by cluster systems at the expense of thermal energy increases considerably when there is one adsorbed argon atom per cluster and decreases with a twofold increase in the number of argon atoms in clusters.
Keywords: Absorption, infra-red spectra, argon, nitrogen, oxygen, power of radiation, water clusters
