Computer Study of the Absorption of Ethane by Aqueous
Ultradispersed Medium: IR Spectra
A. N. Novruzov, O. R. Rakhmanova, and A. E. Galashev
Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences,
ul. S. Kovalevskoi 20a, Yekaterinburg, 620219 Russia
Received March 23, 2007
AbstractAbsorption of ethane molecules by water clusters containing 1020 molecules is studied by the
molecular dynamics method. The (H2O)n (I), C2H6(H2O)n (II), and (C2H6)2(H2O)n (III) cluster systems are
composed on the basis of specific statistical weights. Spectral characteristics of system and single clusters are
determined in the frequency range of 0
1000 cm
1. In this frequency range, both real and imaginary parts
of dielectric permittivity decrease monotonically after the absorption of C2H6 molecules by an aqueous ultradis-
persed system. Integral coefficient of IR absorption increases, while average (over frequency) reflection coeffi-
cient decreases after the absorption of ethane molecules. The intensity of IR scattering by the systems of clus-
ters containing C2H6 molecules lowers. Maximal values of radiation power for water clusters with various sizes
are balanced with the capture of ethane molecules by the clusters, whereas oscillations in the size dependence
of the density of electrons that are active with respect to IR radiation decrease.
DOI: 10.1134/S1061933X08010092
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