Journal ArticleDOI
The spin-conserved reaction CH+N2→H+NCN: A major pathway to prompt no studied by quantum/statistical theory calculations and kinetic modeling of rate constant
Lyudmila V. Moskaleva,Ming-Chang Lin +1 more
- Vol. 28, Iss: 2, pp 2393-2401
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TLDR
In this article, a new spinconserved path for the CH(2H)+N2 reaction at temperatures relevant to prompt NO formation has been theoretically investigated by means of ab initio MO calculations at the G2M level of theory.Abstract:
A new spin-conserved path for the CH(2H)+N2 reaction at temperatures relevant to prompt NO formation has been theoretically investigated by means of ab initio MO calculations at the G2M level of theory. The result of the calculation reveals that the CH(2H)+N2 reaction takes place primarily via the ground electronic doublet potential energy surface, producing H+NCN instead of the commonly assumed, spin-forbidden HCN+N(4S) products. The overall rate constant for NCN production has been computed by a multichamel canonical variational Rice-Ramsperger-Kassel-Marcus theory calculation for the temperature range 1500–4000 K at 0.5–2 atm pressure: k3=2.22×107 T1.48 exp (−11760/T) cm3/(mol·s). The theoretically predicted rate constant was found to be in good agreement with high-temperature shock tube data kinetically modeled with the new mechahism that includes NCN reactions. In addition, k, was also found to be consistent with the apparent rate constants previously modeled for prompt NO formation in several flamer studies.read more
Citations
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Journal ArticleDOI
Fuel nitrogen conversion in solid fuel fired systems
TL;DR: In this article, the effect of fuel characteristics, devolatilization conditions and combustion mode on the oxidation selectivity towards NO and N 2 is evaluated and even under idealized conditions, such as a laminar pulverized-fuel flame, the governing mechanisms for fuel nitrogen conversion are not completely understood.
Journal ArticleDOI
Modeling nitrogen chemistry in combustion
TL;DR: In this paper, a review of the current understanding of the mechanisms that are responsible for combustion-generated nitrogen-containing air pollutants is discussed, along with the chemistry of NO removal processes such as reburning and selective non-catalytic reduction of NO.
Journal ArticleDOI
Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism
TL;DR: In this paper, a detailed reaction mechanism for small hydrocarbons combustion with possibly full implementation of available kinetic data related to the prompt NO route via NCN was presented, which can accurately predict the NO formation in lean and rich flames of methane, ethylene, ethane and propane.
Journal ArticleDOI
Unravelling combustion mechanisms through a quantitative understanding of elementary reactions
TL;DR: A review of the role of reaction kinetics in combustion chemistry traces the historical evolution and present state of qualitative and quantitative understanding of a number of reaction systems, starting from the H2-O2 system, in particular from the reaction between H and O2, mechanisms and key reactions for soot formation, for the appearance of NOx, and for processes of peroxy radicals in hydrocarbon oxidation are illustrated as mentioned in this paper.
Journal ArticleDOI
Applications of quantitative laser sensors to kinetics, propulsion and practical energy systems
TL;DR: In this article, the authors highlight three areas where quantitative sensing based on laser absorption has had strong influence: chemical kinetics, propulsion, and practical energy systems, and provide an overview of the current power and future potential of these modern diagnostic tools.
References
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Gaussian-2 theory for molecular energies of first- and second-row compounds
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Journal ArticleDOI
Mechanism and modeling of nitrogen chemistry in combustion
James A. Miller,Craig T. Bowman +1 more
TL;DR: In this article, the mechanisms and rate parameters for the gas-phase reactions of nitrogen compounds that are applicable to combustion-generated air pollution are discussed and illustrated by comparison of results from detailed kinetics calculations with experimental data.