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Modeling Study On The Neopentyl+ O2 Reaction System And Experimental And Modeling Study On Mtbe Pyrolysis And Oxidation, Ru Wei
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A modeling study on neopentyl radical + O2 reaction system is conducted in this study. Thermodynamic parameters on all species and important transition states are calculated. A thermochemical kinetic analysis is performed.
Thermodynamic parameters are estimated using group additivity with HBI groups. Transition state energies are evaluated from experimental and theoretical data in the literature, combined with elementary reaction modeling to account for temperature effects. Transition state structures, vibration frequencies and entropies are determined from semi-empirical calculations, MOPAC PM3. Kinetics are analyzed with quantum RRK theory for k(E) coupled with modified strong collision analysis of Gilbert et al for …