Mechanistic modeling of lubricant degradation. 2. the autoxidation of decane and octane

Jim Pfaendtner, Linda J. Broadbelt

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


Automated mechanism generation was used to study the condensed-phase oxidation of decane and octane as a means to gain insights into the degradation of lubricating oils. Part 1 of this series established a library of structure-reactivity relationships that enables the estimation of all kinetic data required for solving large reaction mechanisms that model lubricant degradation. Specific reaction rules are proposed that enable automated mechanism generation to be used, for the first time, to study condensed-phase free-radical oxidation of large substrates. Models of decane oxidation were generated, and good agreement with available experimental data was achieved. The optimized parameters were then used to generate predictive models of octane autoxidation.

Original languageEnglish (US)
Pages (from-to)2897-2904
Number of pages8
JournalIndustrial and Engineering Chemistry Research
Issue number9
StatePublished - May 7 2008

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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