Asphaltene reaction pathways: A chemical modelling analysis

Phillip E. Savage, Matthew Neurock, Michael T. Klein

Research output: Contribution to conferencePaperpeer-review

1 Scopus citations


Chemical Modeling is articulated as a methodology for interfacing fundamental and applied research into the constitution and reactivity of petroleum asphaltenes. Information derived from many sources (principally, though, elemental and NMR analyses) were used to construct probability density functions for key aspects of asphaltene structure. These enabled Monte Carlo simulation of 10,000 prototype unit sheets, whose ensemble average conformed with the distribution and averages of the structural probability density functions. Asphaltene reactions, thus mathematically equivalent to changes in the probability density functions, were modeled in terms of model-compound-based reaction pathways and kinetics. This Chemical Modeling was thus a priori with respect to asphaltene pyrolysis kinetics. Its prediction of the temporal variation of the yields of solubility-based product fractions from simulated pyrolyses were in good accord with experimental results.

Original languageEnglish (US)
Pages44E 29p
StatePublished - 1988
EventPreprint - American Institute of Chemical Engineers - New Orleans, LA, USA
Duration: Mar 6 1988Mar 10 1988


OtherPreprint - American Institute of Chemical Engineers
CityNew Orleans, LA, USA

All Science Journal Classification (ASJC) codes

  • General Engineering


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