Molecular reaction modelling of the thermal pathways and kinetics of heavy hydrocarbon systems

Matthew Neurock, Michael T. Klein

Research output: Contribution to journalConference articlepeer-review

5 Scopus citations

Abstract

A Monte Carlo reaction methodology for simulating the kinetics of complex hydrocarbon mixtures is presented. In this approach, a large ensemble of molecular components representative of the feedstock is constructed. Each of these components is reacted concurrently based on a stochastic kinetic formalism. The result is the temporal following of molecular intermediates and products as well as the determination of molecular properties. This information is also fashioned into average global information such as solubility and boiling point lumped fractions which is then compared with experimental measurements.

Original languageEnglish (US)
Pages (from-to)700-704
Number of pages5
JournalAmerican Chemical Society, Division of Petroleum Chemistry, Preprints
Volume40
Issue number4
StatePublished - Aug 1995
EventProceedings of the 210th National Meeting of the American Chemical Society - Chicago, IL, USA
Duration: Aug 20 1995Aug 25 1995

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