Mathematical modeling of the process of interaction of sulfur dioxide with pyrolyzed polyacrylonitrile

The paper presents a study of the interaction of sulfur dioxide with a polymer-pyrolyzed polyacrylonitrile (PPAN). The possibility of using PPAN as an element of an electronic sensor device for recording the presence and identification of sulfur dioxide in the atmosphere is shown. The results of the established geometric and electron-energy characteristics of the polymer interacting with gas are described. Theoretical calculations were performed using the molecular cluster model and the quantum-chemical MNDO method.