Topic
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 article, the thermochemistry and reaction mechanisms of nitromethane initiation are modeled using detailed chemical kinetics, and the ignition delay times range from several nanoseconds to tens of microseconds.
Abstract: The thermochemistry and reaction mechanisms of nitromethane initiation are modeled using detailed chemical kinetics. Initial conditions correspond to gaseous nitromethane at atmospheric and liquid-like densities and initial temperatures between 1100 and 2000 K. Global reactions as well as elementary reactions are identified for each of the two stages of ignition. The chemical steps to convert the nitro group to N 2 involve a complex set of elementary reactions. The time-dependence of the ignition steps (ignition delay times) as a function of temperature and pressure is used to determine effective activation energies and pressure dependencies to ignition. The ignition delay times range from several nanoseconds to tens of microseconds. At atmospheric conditions, the delay times for both ignition stages are in excellent agreement with observed experimental data. At the high densities, the ignition times at these elevated temperatures appear to be dominated by the same reaction mechanism that occurs for atmospheric gaseous nitromethane initiation. This is to be contrasted with lower temperature, condensed-phase ignition studies where it appears that solvent-assisted reactions dominate.
20 citations
TL;DR: Density functional theory (DFT) calculations were employed to explore the reaction mechanism of methane conversion over Ca2Fe2O5 oxygen carrier in chemical looping hydrogen production as discussed by the authors, and the elementary reaction steps, including CH4 activation, CO and CO2 formation, H2 and H2O generation, and oxygen diffusion, were investigated to propose the reaction network.
20 citations
TL;DR: In this paper, the experimental results were in favor of similar mechanisms of CC bond formation for both chain growth in Fischer-Tropsch syntheses and olefin homologation.
20 citations
TL;DR: In this paper, a detailed chemical kinetic mechanism describing the combustion of CH2Cl2 under fuel-rich conditions has been developed and tested, which involves the participation of 82 stable and radical species in 680 reversible elementary reactions.
Abstract: A detailed chemical kinetic mechanism describing the combustion of CH2Cl2 under fuel-rich conditions has been developed and tested. The mechanism involves the participation of 82 stable and radical species in 680 reversible elementary reactions and provides a reasonable prediction of species concentration profiles measured previously in atmospheric-pressure, premixed, one-dimensional laminar flat-flames of CH2Cl2/CH4/O2/Ar mixtures (Qun and Senkan 1990). For the case of major species, the agreement between the model and experimental data was good. However, for minor combustion intermediates, the agreement was satisfactory considering the originality of the reaction mechanism. The major reaction pathways responsible for the formation and destruction of the reactants, intermediates and products have been identified via the calculation of reaction rates.
20 citations
TL;DR: In this article, the authors use generating functions to analyze the kinetics of the reaction $A+B\ensuremath{\rightarrow}(1+\enuremath{-}1l~\ensuremath{\epsilon}l0$ and $B$ particles that are traps or "sources", respectively.
Abstract: We use generating functions to analyze the kinetics of the reaction $A+B\ensuremath{\rightarrow}(1+\ensuremath{\epsilon})A+B$ where $\ensuremath{-}1l~\ensuremath{\epsilon}l0$ and $\ensuremath{\epsilon}g0$ correspond, respectively, to $B$ particles that are traps or "sources." For an arbitrary configuration and strengths of static $B$'s and mobile $A$'s, an exact formal expression for the kinetics of the reaction is derived. This solution yields either exponential growth, power-law growth or decay, or no growth asymptotically, depending on the configuration and strength of the $B$'s.
20 citations