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This paper describes how automatically generated detailed kinetic mechanisms are obtained for the oxidation of alkanes and how these models could lead to a better understanding of autoignition and cool flame risks at elevated conditions. Examples of prediction of the occurrence of different autoignition phenomena, such as cool flames or two-stage ignitions are presented depending on the condition of pressure, temperature and mixture composition. Three compounds are treated, a light alkane, propane, and two heavier ones, n-heptane and n-decane.
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the main rout
A new steady-state kinetic model of ammonia decomposition is presented and analyzed regarding the electronic properties of metal catalysts. The model is based on the classical Temkin-Ertl mechanism and modified in accordance with Wolkenstein electron
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and phase transi
Regression testing is an important phase to deliver software with quality. However, flaky tests hamper the evaluation of test results and can increase costs. This is because a flaky test may pass or fail non-deterministically and to identify properly
We estimate rates for the dissociative recombination (DR) of NO$_2^+$ + e$^-$. Although accurate excited state potential energy curves for the excited states of the neutral are not available, we estimate that the 1 $^2${Phi}$_g$ and the 1 $^2${Pi}$_g