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1999

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Oxides.

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Oxidation Of Dimethyl-Ether And Ethylene In The Atmosphere And Combustion Environment And Thermodynamic Studies On Hydrofluorocarbons Using Ab Initio Calculation Methods, Takahiro Yamada Jan 1999

Oxidation Of Dimethyl-Ether And Ethylene In The Atmosphere And Combustion Environment And Thermodynamic Studies On Hydrofluorocarbons Using Ab Initio Calculation Methods, Takahiro Yamada

Dissertations

Reaction pathways and kinetics are analyzed on CH3OC·H2 unimolecular decay and on the complete CH3OC·H2 + O2 reaction system using thermodynamic properties (ΔHf°298, S°298, and C(T) 300≤T/K≤1500) derived by two ab initio calculation methods, CBS-q and G2. These are used to determine thermodynamic properties of reactants, intermediate radicals and transition state (TS) compounds. Quantum Rice-Ramsperger-Kassel (QRRK) analysis is used to calculate energy dependent rate constants, k(E), and master equation is used to account for collisional stabilization. Comparison of calculated fall-off with experiment indicates that the CBS-q and …

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