Modeling of the Effect of Halogen Ions Adsorbed on the Surface of a Reactor in a Complex with Water Molecules upon the Chain Oxidation of Propane

Abstract

The influence of polar particle centers, in particular, halogen ions adsorbed on the surface of a reactor, and water molecules present in pores and microcracks on the reactor surface on the low-temperature oxidation of hydrogen and organic compounds was simulated. Within the framework of a proposed model, it was shown by appropriate calculations that the presence of the above particles in the near-surface layer promotes the conversion of H2O2 molecules (an intermediate product of the oxidation of hydrogen and organic compounds) into ozone molecules. The presence of ozone molecules in the reaction system can cause changes in the reaction mechanism and thermal regime of the occurring chain process, in particular, the appearance of a pulsation process mode or burst of radiation in the reactor due to abrupt temperature fluctuations. The experimentally observed pulsation changes in the radiation of the reaction medium during the oxidation of propane under conditions of increasing the reactor pressure were explained.