Monte carlo simulation of complex reaction systems: molecular structure and reactivity in modelling heavy oils

Matthew Neurock, Cristian Libanati, Abhash Nigam, Michael T. Klein

Research output: Contribution to journalArticlepeer-review

84 Scopus citations

Abstract

The problem of asphaltene precipitation during their thermolysis in a hypothetical inert oil motivated development of a stochastic model of asphaltene structure, reactions, and product identification. This amounted to stochastic construction of 10,000 asphaltene molecules as a representation of those found in a real resid. The reactions of each molecule, deduced from related model compound reaction pathways and kinetics, provided the reaction of the asphaltene representation after Monte Carlo simulation. A regular solution theory based thermodynamic model assembled the 10,000+ product molecules into global solubility-based product fractions. The simulation data were in good agreement with laboratory data for an off-shore California crude-derived asphaltene.

Original languageEnglish (US)
Pages (from-to)2083-2088
Number of pages6
JournalChemical Engineering Science
Volume45
Issue number8
DOIs
StatePublished - 1990

Keywords

  • Asphaltene Reactions
  • Lumping
  • Monte Carlo Simulation
  • Stochastic Modelling

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