Theoretical Study on the H-Transfer Reaction Combining with Dissociation for the Typical Intermediates of Secondary O2-Addition for Propyl Ethers
Low-temperature combustion is a promising efficient and clean combustion technology.One of the key problems is constructing reliable chemical kinetic mechanism of low-temperature oxidation for practical fuels.Propyl ethers,a renewable clean fuel,have great potential in low-temperature combustion.However,there is a shortage of its low-temperature chemical kinetics studies.This work investigated three typical reactions of secondary O2-addition intermediates related to n-/iso-propyl ethers,denoting as OOQOOH,forming ketohydroperoxides plus OH,based on quantum chemistry and transition state theory.Potential energy surfaces,thermodynamic data and rate constants were obtained and refined using the multi-structure method.It was shown that the multi-structure torsional anharmonicity exerts notable influences on thermodynamic data and rate constants,which can be further used to improve the low-temperature chemical mechanism of propyl ethers.
secondary O2-addition reactionpotential energy surfacepropyl etherrate constantquantum chemistry
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维普
