Representation of the molecular structure of petroleum resid through characterization and Monte Carlo modelling

Daniel M. Trauth, Scott M. Stark, Thomas F. Petti, Matthew Neurock, Muzaffer Yasar, Michael T. Klein

Research output: Contribution to journalConference articlepeer-review

2 Scopus citations

Abstract

Developments in the modelling of complex petroleum feedstocks have evolved with advances in analytical chemistry and computational speed. Advances in analytical chemistry, which make possible the estimation of molecular species in gas oil and light fractions, have enabled the formulation of reaction models in molecular terms. Likewise, advances in computational chemistry have enabled the practical solution of molecular models. The formulation of molecular models of resid upgrading faces especially severe challenges, however, because of the indirect glimpse of molecular structure provided by analytical chemistry and the computational power required for a feedstock of such a high degree of complexity. This motivated the present statistical approach aimed at the estimation of a resid structure representation through Monte Carlo methods.

Original languageEnglish (US)
Pages (from-to)434-439
Number of pages6
JournalAmerican Chemical Society, Division of Petroleum Chemistry, Preprints
Volume38
Issue number2
StatePublished - Mar 1 1993
EventSymposium on Resid Upgrading presented at the 205th National Meeting of the American Chemical Society - Denver, CO, USA
Duration: Mar 28 1993Apr 2 1993

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