Study on the generation law of products during heavy oil pyrolysis and gasification process

Y Han and JJ Shan and JL Xu and QF Liang and ZH Dai and FC Wang, PETROLEUM SCIENCE AND TECHNOLOGY (2025).

DOI: 10.1080/10916466.2025.2594722

The gasification of refinery tail oil into syngas represents an efficient valorization strategy for petroleum residues. Therefore, this study focuses on tail oil as the research subject, employing ReaxFF molecular dynamics (MD) simulations to investigate the pyrolysis and gasification reaction mechanisms, aiming to enhance gasification efficiency. The results indicate that C2H4 is the main pyrolysis product, showing bimodal temperature dependence, while heating and oxygen accelerate fuel decomposition. H2O addition suppresses CO2 and hastens C2H4 breakdown. The pyrolysis and gasification of linear and branched alkanes initially undergo C-C bond cleavage to form hydrocarbon radicals, followed by multiple beta-scission reactions yielding smaller molecules. And branched alkanes yielding more complex intermediates due to weaker tertiary C-H bonds. Cycloalkanes decompose via side-chain dehydrogenation or direct ring opening, the latter forming larger radicals and more alkenes/alkynes. In gasification, cycloalkyl groups react with O2 to produce alkyl peroxy radicals, then cycloalkenes and center dot HO2via elimination.

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