Reactivity Indices of Polyaromatic Hydrocarbons for the Radical Reactions of Coke Layer Formation on the Visbreaking of Hydrocarbon Raw Materials

摘要

The results of the calculation of the reactivity descriptors of structurally different polyaromatic hydrocarbons (PAHs), which act as starting compounds in condensation and polymerization reactions and the subsequent formation of coke occurring on the heating of hydrocarbon raw materials in the course of visbreaking in tube furnaces are presented. The activation energies and preexponential factors of chemical reactions of hydrogen atom removal from PAH molecules, which simulate the local environment of a coke layer, as a result of their interaction with the radical CH3 were calculated using quantum chemical methods.