Molecular-dynamic calculation of spectral characteristics of absorption of infrared radiation by (H2O)j and (CH4)i(H2O)n clusters

Abstract

The method of molecular dynamics is used to investigate the stability and physical properties of (CH 4 ) i (H 2 O) 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 CH 4 molecules they absorbed does not exceed six. The frequency dispersion of complex permittivity of (CH 4 ) i (H 2 O) 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 CH 4 molecule is absorbed by water clusters. The maximal value of α for water aggregates which absorbed CH 4 molecules is much lower than the respective value for pure water clusters of appropriate size.

10.1007/s11176-008-1014-1

“…In the case of uptake of methane molecules by water clusters, I tot decreased down to formation of a transparency window in the frequency range 540 < w < 800 cm 31 [37]. The spectrum a(w) for bulk water has two maxima at 200 and 700 cm 31 .…”

Climatic Effect of the Greenhouse Gases Clusterization

“…Investigation of clusterization of the GHG was executed in works (Galashev et al, 2006a(Galashev et al, , 2006bNovruzov et al, 2006;Galasheva et al, 2007;Chukanov & Galashev, 2008;Galashev, 2011). …”

IR and Raman spectra of a water-methane disperse system. Computer experiment

“…To date, the main attention has been focused on studying the properties of extended liquid solutions and hydrates of methane (water ices containing large amounts of methane) and few works have dealt with the cluster hydrophobic effect in the atmosphere [12][13][14]. Small water clusters composed of 10 and 20 mol ecules have been considered in those studies.…”