Investigation of the interaction of potassium atoms with polymers

The article examines the effect of potassium atoms on the structural, mechanical, thermal and electrical properties of polymers. Theoretical calculations were carried out on the example of a polymer - pyrolyzed polyacrylonitrile and the process of interaction of a polymer matrix with a potassium atom was demonstrated. The process of introducing an atom into the polymer structure through various surface defects is described, it is determined that the atoms entering the perimeter of the defect affect the value of the energy barrier that occurs when a potassium atom passes through the polymer layer. Calculations were performed within the framework of the molecular cluster model using the PM6 method.