Investigation of interaction of molecules of inorganic gases with surface of copper-containing polyacrylonitrile

Abstract

The possibility of adsorption of inorganic gases onto the surface of copper-containing polyacrylonitrile (PAN) films was studied by molecular modeling and quantum chemical calculations. For this, the model of a copper-containing PAN cluster was obtained by these methods, which interacted with the adsorbed gas molecule. Based on the results of the simulation, it was established that when adsorbing gas molecules, intermolecular bonds arise between them and the surface of a cluster of copper-containing PAN. A high probability of adsorption on the surface of copper-containing PAN is manifested in chlorine, hydrogen sulfide, and carbon dioxide molecules. Low probability of adsorption - for molecules of ozone and nitrogen dioxideIntroduction