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

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Abstract

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.

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Notes

  1. BMK is the Boese and Martin functional used in DFT for the exact calculation of the thermochemical characteristics of reactions [7].

  2. B3LYP is a three-parameter hybrid exchange-correlation functional [8].

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Authors and Affiliations

  1. OOO NPK Kedr-89, 105071, Moscow, Russia

    P. O. Gus’kov

  2. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russia

    A. N. Ryzhov, F. G. Zhagfarov, E. A. Smolenskii & A. L. Lapidus

  3. Gubkin Russian State University of Oil and Gas, 119991, Moscow, Russia

    F. G. Zhagfarov & A. L. Lapidus

Authors
  1. P. O. Gus’kov
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  2. A. N. Ryzhov
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  3. F. G. Zhagfarov
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  4. E. A. Smolenskii
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  5. A. L. Lapidus
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Correspondence to P. O. Gus’kov.

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Translated by V. Makhlyarchuk

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Gus’kov, P.O., Ryzhov, A.N., Zhagfarov, F.G. et al. Reactivity Indices of Polyaromatic Hydrocarbons for the Radical Reactions of Coke Layer Formation on the Visbreaking of Hydrocarbon Raw Materials. Solid Fuel Chem. 52, 382–386 (2018). https://doi.org/10.3103/S0361521918060022

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  • DOI: https://doi.org/10.3103/S0361521918060022

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