Abstract
The kinetics of ROO and OOQOOH radicals play an important role in simulating the ignition behavior of fuel during low-temperature combustion. Diethyl ether (DEE) was chosen in the present work because of its typical and representative character. In this work, we use the multi-structural torsional (MS-T) and multi-structural local quansi-harmonic (MS-LQH) methods to deal with multiple conformations and coupled torsion for structures of reactant, transition state and products, and use the multi-structure variational transition state theory (MS-VTST) to perform dynamic calculations for hydrogen shift isomerizations. Our results indicate that the multistructural anharmonicity effect plays a crucial role in determining the accuracy of the thermodynamic and kinetic quantities. Morever, the kinetics calculations indicate that rate constants for intramolecular hydrogen abstraction in the first oxidation mechanism (ROO → QOOH) and the second oxidation mechanism (OOQOOH → Products) exhibits different feature. This work will be helpful for understanding the oxidation mechanism of diethyl ether combustion.
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