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Elementary reaction
About: Elementary reaction is a research topic. Over the lifetime, 2972 publications have been published within this topic receiving 76110 citations.
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TL;DR: In this paper, the reaction kinetics of methanol and ethanol oxidation in supercritical water at 520-530°C and 24.7-MPa were investigated both experimentally and by computational simulation.
Abstract: Reaction kinetics of methanol and ethanol oxidation in supercritical water at 520–530 °C and 24.7 MPa were investigated both experimentally and by computational simulation. Furthermore, studies were performed on the oxidation of the two alcohols in binary mixtures. For the methanol system, experimental data showed that the methanol conversion decreased with increasing initial methanol concentration in the low concentration range (from 6.48 × 10−6 to 3.94 × 10−5 mol/l), whereas the conversion increased for initial concentrations in the high concentration range (from 2.23 × 10−4 to 1.55 × 10−3 mol/l). Kinetic analyses based on the elementary reaction model showed that production of OH from the reaction of H2O with HO2 seemed to play an important role at the low methanol concentrations and that the characteristic dependence of methanol conversion on initial methanol concentration was due to the very high concentration of H2O in supercritical water oxidation of methanol. For the binary system, it was found that methanol conversion was accelerated by ethanol addition whereas ethanol oxidation was slightly retarded by the presence of methanol. Calculation with an elementary reaction model could reproduce the phenomenological mutual effects of alcohols with respect to reaction rates, and it was found that the acceleration/retardation effect of conversions could be well characterized by the time profile of OH radical, rather than HO2 radical.
37 citations
TL;DR: In this article, two structural models for lignite and O 2 -lignite systems were constructed to investigate the impact of O 2 atmosphere on the sulfur transformation in the Lignite oxidation process.
37 citations
TL;DR: The results about initial steps indicate that hydroxyl radical is most likely to be added to the ortho-carbon atom among additional reactions, while H atoms in methyl group are the most favorable to be abstracted by the OH radical.
37 citations
TL;DR: Study of the dependence on stereodynamical factors of the mechanism and reactivity of the F+H2 reaction at low and ultralow collision energies reveals that even the simplest of reactant polarization schemes allows for fine, product state-selective control of differential and integral cross sections.
Abstract: This article uses theoretical methods to study the dependence on stereodynamical factors of the mechanism and reactivity of the F+H2 reaction at low and ultralow collision energies. The impact of polarization of the H2 reactant on total and state-to-state integral and differential cross sections is analyzed. This leads to detailed pictures of the reaction mechanism in the cold and ultracold regimes, accounting, in particular, for distinctions associated with the various product states and scattering angles. The extent to which selection of reactant polarization allows for external control of the reactivity and reaction mechanism is assessed. This reveals that even the simplest of reactant polarization schemes allows for fine, product state-selective control of differential and (for reactions involving more than a single, zero orbital angular momentum partial wave) integral cross sections.
37 citations
01 Oct 1986
TL;DR: The rate coefficient of the reaction CH3 + H2 → CH4 + H was determined at high temperatures behind incident shock waves by time-resolved measurements of the absorption of the methyl radical at 216.5 nm as discussed by the authors.
Abstract: The rate coefficient of the reaction CH3 + H2 → CH4 + H was determined at high temperatures behind incident shock waves by time-resolved measurements of the absorption of the methyl radical at 216.5 nm. The resulting Arrhenius expression k3 = 1013.3±0.1 exp(−(7200 ± 400) K/T) cm3 mol−1 s−1 is in good agreement with earlier indirect measurements. Several methyl radical sources are compared.
37 citations