Abstract
AbstractQuantum chemical Gaussian‐3 (G3), and complete basis set (CBS) composite energy methods are applied to investigate tert‐butyl radical decomposition reaction kinetics and energetics. The available experimental thermodynamic and kinetic data are employed to assess the accuracy of these calculations. The CBS method proves to have good agreement with the experimental data, indicating it is a good method for studying other hydrocarbon cracking reactions involving large species. A kinetic model of the reaction with pressure and temperature effects is also proposed. For P ≤ P0, k [s−1] = (3.93 × 1012) × P0.35 × e(−17878.5/T); for P > P0, k [s−1] = (2.0 × 1013) × e(−18096.0/T), where P is in units of kPa, T in units of Kelvin, and P0 = (1.04 × 102) × e(−621.43/T). The advantage of this simple kinetic model is that it can be easily applied to different reaction conditions without performing additional costly calculations. © 2006 American Institute of Chemical Engineers AIChE J, 2006
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
