Abstract
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. First, a library of structure-reactivity relationships was established 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 language | English (US) |
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| Title of host publication | American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers |
| State | Published - Dec 1 2008 |
| Event | 235th National Meeting of the American Chemical Society, ACS 2008 - New Orleans, LA, United States Duration: Apr 6 2008 → Apr 10 2008 |
Other
| Other | 235th National Meeting of the American Chemical Society, ACS 2008 |
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| Country/Territory | United States |
| City | New Orleans, LA |
| Period | 4/6/08 → 4/10/08 |
ASJC Scopus subject areas
- Chemistry(all)
- Chemical Engineering(all)