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Molecular-Dynamic Calculation of Spectral Characteristics of Absorption of Infrared Radiation by (H2O)j and (CH4)i(H2O)n Clusters
Molecular-Dynamic Calculation of Spectral Characteristics
of Absorption of Infrared Radiation by (H2O)j and (CH4)i(H2O)n Clusters


High Temperature. Vol. 44, No. 3, 2006, pp. 364–372. Translated from Teplofizika Vysokikh Temperatur, Vol. 44, No. 3, 2006, pp. 370–377. Original Russian Text Copyright © 2006 by A. E. Galashev, V. N. Chukanov, A. N. Novruzov, and O. A. Galasheva.

A. E. Galashev, V. N. Chukanov, A. N. Novruzov, and O. A. Novruzova


Abstract—The method of molecular dynamics is used to investigate the stability and physical properties of
(CH4)i(H2O)n clusters. The possibility of methane molecules being absorbed by clusters containing ten and
twenty water molecules is demonstrated. Such clusters retain the thermodynamic stability when the number
of CH4 molecules they absorbed does not exceed six. The frequency dispersion of complex permittivity of
(CH4)i(H2O)n aggregates reflects the resonant behavior of polarizability depending on the applied electric
field. The dependence of the absorption coefficient α on the frequency of infrared radiation varies significantly
after even one CH4 molecule is absorbed by water clusters. The maximal value of α for water aggregates
which absorbed CH4 molecules is much lower than the respective value for pure water clusters of
appropriate size.


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