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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
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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 …