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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Role of O _2 + QOOH in low-temperature ignition of propane. 1. temperature and pressure dependent rate coefficients
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Role of O _2 + QOOH in low-temperature ignition of propane. 1. temperature and pressure dependent rate coefficients

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The kinetics of the reaction of molecular oxygen with hydroperoxyalkyl radicals have been studied theoretically. These reactions, often referred to as second O _2 addition, or O _2 + QOOH reactions, are believed to be responsible for low-temperature chain branching in hydrocarbon oxidation. The O _2 + propyl system was chosen as a model system. High-level ab initio calculations of the C _3H _7O _2 and C _3H _7O _4 potential energy surfaces are coupled with RRKM master equation methods to compute the temperature and pressure dependence of the rate coefficients. Variable reaction coordinate transition-state theory is used to characterize the barrierless transition states for the O _2 + QOOH addition reactions as well as subsequent C _3H _6O _3 dissociation reactions. A simple kinetic mechanism is developed to illustrate the conditions under which the second O _2 addition increases the number of radicals. The sequential reactions O _2 + QOOH → OOQOOH → OH + keto-hydroperoxide → OH + OH + oxy-radical and the corresponding formally direct (or well skipping) reaction O _2 + QOOH → OH + OH + oxy-radical increase the total number of radicals. Chain branching through this reaction is maximized in the temperature range 600-900 K for pressures between 0.1 and 10 atm. The results confirm that n-propyl is the smallest alkyl radical to exhibit the low-temperature combustion properties of larger alkyl radicals, but n-butyl is perhaps a truer combustion archetype.

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