Combustion Chemistry of Nitrogen

Dean, Anthony M.; Bozzelli, Joseph W.

doi:10.1007/978-1-4612-1310-9_2

Cited by 218 publications

(345 citation statements)

References 298 publications

(400 reference statements)

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“…In cases where no data exist, the activation energy, E A , is estimated using the Evans-Polanyi relationship, which states that the difference in E A between reactions of a similar type is proportional to the difference between the enthalpy changes associated with each reaction. Parameters for the Evans-Polanyi relationship are obtained from Dean & Bozzelli (1999), or from fits using similar reactions, indicated in Table 3. Where the enthalpy change of reaction is unknown, the activation energy of a similar reaction is used directly.…”

Section: Chemistrymentioning

confidence: 99%

A Three-Phase Chemical Model of Hot Cores: The Formation of Glycine

Garrod

2013

ApJ

381

692

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A new chemical model is presented that simulates fully coupled gas-phase, grain-surface, and bulk-ice chemistry in hot cores. Glycine (NH 2 CH 2 COOH), the simplest amino acid, and related molecules such as glycinal, propionic acid, and propanal, are included in the chemical network. Glycine is found to form in moderate abundance within and upon dust-grain ices via three radical-addition mechanisms, with no single mechanism strongly dominant. Glycine production in the ice occurs over temperatures ∼40-120 K. Peak gas-phase glycine fractional abundances lie in the range 8 × 10 −11 -8 × 10 −9 , occurring at ∼200 K, the evaporation temperature of glycine. A gas-phase mechanism for glycine production is tested and found insignificant, even under optimal conditions. A new spectroscopic radiative-transfer model is used, allowing the translation and comparison of the chemical-model results with observations of specific sources. Comparison with the nearby hot-core source NGC 6334 IRS1 shows excellent agreement with integrated line intensities of observed species, including methyl formate. The results for glycine are consistent with the current lack of a detection of this molecule toward other sources; the high evaporation temperature of glycine renders the emission region extremely compact. Glycine detection with ALMA is predicted to be highly plausible, for bright, nearby sources with narrow emission lines. Photodissociation of water and subsequent hydrogen abstraction from organic molecules by OH, and NH 2 , are crucial to the buildup of complex organic species in the ice. The inclusion of alternative branches within the network of radical-addition reactions appears important to the abundances of hot-core molecules; less favorable branching ratios may remedy the anomalously high abundance of glycolaldehyde predicted by this and previous models.

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Section: Chemistrymentioning

confidence: 99%

A Three-Phase Chemical Model of Hot Cores: The Formation of Glycine

Garrod

2013

ApJ

381

692

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“…Bozzelli [61]. This subset was updated with recent data on the reaction of CH 3 NH 2 with OH [62,63].…”

Section: Reaction Mechanismmentioning

confidence: 99%

“…The full mechanism and transport data are available as Supplementary Material 2 and 3, respectively. Due to the scarcity of reliable rate constants in the literature for reactions of C 2 -hydrocarbon amines, these subsets had to be established from analogy with reaction sets for other species, i.e., C 1 /C 2 -hydrocarbons [56], methylamine [13,61], ethanol [64], and propane [65], or via quantum chemistry. Unfortunately, the detailed mechanisms for CH 3 NH 2 , C 2 H 5 OH, and C 3 H 8 contain a significant number of reactions for which no experimental data have been reported and only rough estimates or QRRK estimates are available.…”

Section: Reaction Mechanismmentioning

confidence: 99%

Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels

Lucassen

Zhang

Warkentin

et al. 2012

Combustion and Flame

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Laminar premixed flames of the two smallest isomeric amines, dimethylamine and ethylamine, were investigated under one-dimensional low-pressure (40 mbar) conditions with the aim to elucidate pathways that may contribute to fuel-nitrogen conversion in the combustion of biomass. For this, identical flames of both fuels diluted with 25% Ar were 2 studied for three different stoichiometries (Φ=0.8, 1.0, and 1.3) using in situ molecular-beam mass spectrometry (MBMS). Quantitative mole fractions of reactants, products and numerous stable and reactive intermediates were determined by electron ionization (EI) MBMS with high mass resolution to separate overlapping features from species with different heavy elements by exact mass. Species assignment was assisted by using single-photon vacuum- We attempted to analyze the major pathways in the two flames with a detailed combustion model developed for this purpose. For this, thermochemical values for a number of intermediates had to be determined from quantum chemistry calculations. Also, specific sets of reactions were incorporated for the two fuels. While many trends seen in the experiments can be successfully reproduced by the simulations, additional efforts may be needed to reliably describe the fuel-nitrogen chemistry in the combustion of biomass-related model fuels with amine functions.

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“…Also addition is possible (R1) [15], but the formed adduct dissociates rapidly back to reactants. In the absence of direct measurements of k 2b and k 3b , we have applied estimates for the reverse steps by analogy to the corresponding reactions of CH 3 [22]. After initiation, the major oxidation path for C 2 [23], were drawn from Rasmussen et al [13].…”

Section: Chemical Kinetic Modelmentioning

confidence: 99%

“…Under these conditions, stabilization of nitrosoethylene (C 2 H 3 NO) might be expected, and presumably the fate of this component is important for forming reduced nitrogen species under the current conditions. We have included a full reaction subset for C 2 H 3 NO, with rate constants estimated by analogy to the corresponding reactions of CH 3 NO [22]. However, with the current thermochemistry for C 2 H 3 NO (Table 1), the thermal stability of this component is too low to facilitate reaction with other species.…”

Section: Chemical Kinetic Modelmentioning

confidence: 99%

High pressure oxidation of C2H4/NO mixtures

Giménez-López

Alzueta

Rasmussen

et al. 2011

Proceedings of the Combustion Institute

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An experimental and kinetic modeling study of the interaction between C 2 H 4 and NO has been performed under flow reactor conditions in the intermediate temperature range (600-900 K), high pressure (60 bar), and for stoichiometries ranging from reducing to oxidizing conditions. The main reaction pathways of the C 2 H 4 /O 2 /NO x conversion, the capacity of C 2 H 4 to remove NO, and the influence of the presence of NO x on the C 2 H 4 oxidation are analyzed. Compared to the C 2 H 4 /O 2 system, the presence of NO x shifts the onset of reaction 75-150 K to lower temperatures. The mechanism of sensitization involves the reaction HOCH 2 CH 2 OO + NO → CH 2 OH + CH 2 O + NO 2 , which pushes a complex system of partial equilibria towards products. This is a confirmation of the findings of Doughty et al. [Proc. Combust. Inst. 26 (1996) 589-596] for a similar system at atmospheric pressure. Under reducing conditions and temperatures above 700 K, a significant fraction of the NO x is removed. This removal is partly explained by the reaction C 2 H 3 + NO → HCN + CH 2 O. However, a second removal mechanism is active in the 700-850 K range, which is not captured by the chemical kinetic model. With the present thermochemistry and kinetics, neither formation of nitro-hydrocarbons

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Combustion Chemistry of Nitrogen

Cited by 218 publications

References 298 publications

A Three-Phase Chemical Model of Hot Cores: The Formation of Glycine

A Three-Phase Chemical Model of Hot Cores: The Formation of Glycine

Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels

High pressure oxidation of C2H4/NO mixtures

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