Atomistic simulations of methane interactions with an atmospheric moisture.

Methane is an extremely effective absorber of radiation, i.e., it is a relatively potent greenhouse gas, and the increased concentration of methane in the atmosphere must influence earth's radiation balance. The adsorption of one to six methane molecules by water clusters is studied by the method of molecular dynamics under near-atmospheric conditions. The capture of methane molecules by water clusters produces an increase in the integrated intensity of IR absorbance and the reflection coefficient. The Raman spectrum of the system is considerably depleted due to the addition of methane molecules to the disperse water system. The observed emission power of a dispersed aqueous system with adsorbed methane molecules has appreciably increased relative to the analogous characteristics of the pure water cluster system. The Voronoi polyhedra and simplified ones constructed within the framework of molecular-dynamic model of clusters are used for the analysis of the structure changes occurring with increasing the number of adsorbed CH4 molecules.