Solid Fuel Chemistry

, Volume 52, Issue 6, pp 382–386 | Cite as

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

  • P. O. Gus’kovEmail author
  • A. N. Ryzhov
  • F. G. Zhagfarov
  • E. A. Smolenskii
  • A. L. Lapidus


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.


visbreaking coke formation polyaromatic hydrocarbons Fukui functions 



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Copyright information

© Allerton Press, Inc. 2018

Authors and Affiliations

  • P. O. Gus’kov
    • 1
    Email author
  • A. N. Ryzhov
    • 2
  • F. G. Zhagfarov
    • 2
    • 3
  • E. A. Smolenskii
    • 2
  • A. L. Lapidus
    • 2
    • 3
  1. 1.OOO NPK Kedr-89MoscowRussia
  2. 2.Zelinsky Institute of Organic Chemistry, Russian Academy of SciencesMoscowRussia
  3. 3.Gubkin Russian State University of Oil and GasMoscowRussia

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