Modelling asphaltene reaction pathways. Intrinsic chemistry

M. Neurock, C. Libanati, M. T. Klein

Research output: Contribution to journalConference articlepeer-review

14 Scopus citations


Asphaltene hydroprocessing reaction pathways were studied using a chemical modelling approach. A generic asphaltene feed, containing 10,000 asphaltene molecules, was constructed stochastically from cumulative probability distribution functions representing asphaltene structural attributes, i.e., number of aromatic rings, number of aliphatic side chains, etc. Thermolysis pathways and kinetics of alkylaromatics and alkylnaphthenics and hydrogenation/dehydrogenation pathways and kinetics of polycyclic aromatics provided the transition (pathways) and the transition probabilities (kinetics) for asphaltene moieties. Hydrogenation kinetics correlated with the π-electron density; molecular orbital calculations thus allowed estimation of rate constants. Monte Carlo simulation of the hydroprocessing of each molecule provided overall reaction kinetics.

Original languageEnglish (US)
Pages (from-to)7-14
Number of pages8
JournalAIChE Symposium Series
Issue number273
StatePublished - Dec 1 1989
EventFundamentals of Resid Upgrading - Papers presented at the 1988 AIChE Annual Meeting - Washington, DC, USA
Duration: Nov 27 1988Dec 2 1988


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