Molecular Modeling and Quantum Chemical Calculations of Interaction of Gas Pollutants with Polyacrylonitrile

Resumo

The possibility of adsorption of pollutant gas molecules on the surface of polyacrylonitrile subjected to thermal treatment at 300–600°С was studied theoretically. The theoretical modeling was performed by quantum chemical calculations and molecular modeling. The results of modeling showed that annealed polyacrylonitrile exhibits gas sensitivity in reactions with chlorine and nitrogen dioxide.