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.
Russian Journal of Physical Chemistry B – Springer Journals
Published: May 29, 2018
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