Abstract
The relationships in formation of the hydrocarbon composition of the hydrogenizate fraction in polyethylene and petroleum tar hydroconversion were studied. The catalytic hydroconversion of tar, polyethylene, and their blend was performed at 450°С and a pressure of 7 MPa in the presence of nanosized MoS2 catalyst. A synergistic effect in hydroconversion of a polyethylene–tar blend was revealed. The composition of hydrogenizate fractions was substantiated using the results of quantum-chemical and thermodynamic calculations of structures simulating the hydroconversion products of tar, polyethylene, and their blend. Procedures were suggested for calculating the structural parameters (total number of atoms, total number of all types (single, double, triple) of chemical bonds, structure unsaturation parameter) of fractions of liquid hydroconversion products, based on the elemental composition data. A classifier systematizing the hydrogenizate fraction components and allowing prediction of some physical properties of the fractions (density, solubility) from the degree of structure unsaturation was constructed.
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Notes
GAMESS v.7.1. http://classic.chem.msu.su/gran/gamess/index.html.
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The study was performed within the framework of the government assignment for the Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences.
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Kh.M. Kadiev is a member of the Editorial Board of Nanogeterogennyi Kataliz journal. The authors declare no conflict of interest requiring disclosure in this article.
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Gyulmaliev, A.M., Batov, A.E., Zekel, L.A. et al. Structure and Chemical Features of Products of Polyethylene and Petroleum Tar Hydroconversion. Pet. Chem. 62, 1357–1365 (2022). https://doi.org/10.1134/S0965544122110056
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DOI: https://doi.org/10.1134/S0965544122110056