Pyridine conversion in a flow reactor and its interaction with nitric oxide

Alzueta, María U.; Tena, Ángel Luis de Val; Bilbao, Rafael

doi:10.1080/00102200290021470

Cited by 23 publications

(22 citation statements)

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“…The values for the rate constants agree reasonably or fairly well with the values reported in other works [29][30][31][32] and with the fact that the channel corresponding to reaction (11) should be faster than the channel of reaction (12), as was found by the same authors.…”

Section: Reaction Mechanismsupporting

confidence: 86%

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An experimental and modeling study of the oxidation of acetylene in a flow reactor

Alzueta

Borruey

Callejas

et al. 2008

Combustion and Flame

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Section: Reaction Mechanismsupporting

confidence: 86%

“…The experimental installation used in the present work is described in detail elsewhere (e.g., [11,12]), and only a brief description is given here. A quartz flow reactor following the design of Kristensen et al [13] is placed in a three-zone electrically heated oven, ensuring a uniform temperature profile (±5 K) along the reaction zone.…”

Section: Methodsmentioning

confidence: 99%

An experimental and modeling study of the oxidation of acetylene in a flow reactor

Alzueta

Borruey

Callejas

et al. 2008

Combustion and Flame

Self Cite

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“…These species have been introduced to represent the cyclic molecule structure and the ketone group in the original proposed equimolar mixture of pyrrole, pyridine, and diketopiperazine [37]. The introduced species are modeled using available gas-phase mechanisms [32,53,54]. In the present mechanism, tar N is given by [31]:…”

Section: Reaction Scheme Of the Surrogate Speciesmentioning

confidence: 99%

Chemical Model for Thermal Treatment of Sewage Sludge

Netzer

Løvås

2022

ChemEngineering

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Sewage sludge is here studied as a valuable source for processing or energy conversation thanks to its high nutrition and energy content. However, various origins of the wastewater, different water cleaning technologies, and seasonal and regional dependencies lead to the high variability of the sewage sludge properties. In thermal treatment units, that is, incineration, gasification and pyrolysis, sewage sludge serves as feedstock or fuel, hence a proper characterization and a mathematical description of the sewage sludge are required to estimate product streams and to formulate numerical simulations and optimization methods. The presented work introduces a surrogate concept that allows replication of sewage sludge’s ultimate composition, moisture, and ash content. The surrogate approach aims to model the decomposition of any sewage sludge sample, opposite to the established determination of kinetic rates for individual samples. Based on chemical solid surrogate species and corresponding reaction mechanisms, the thermal decomposition path is described. Sewage sludge is represented by a combination of lignocellulosic species, proteins, sugars, lipids, and representative inorganic species. The devolatilization and heterogeneous reactions are formulated such that they can be used together with a detailed gas-phase model, including tar oxidation and emission models for nitrogen and sulfur oxides, recently proposed by the authors. The developed chemical model is applied using a zero-dimensional gasification reactor in order to model weight loss within the thermogravimetric analysis, pyrolysis, gasification and combustion conditions. Weight loss, the composition of product gases, and emission release (nitrogen and sulfur oxides) are captured well by the model. The flexible surrogate approach allows us to represent various sewage sludge samples.

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“…22 Finally, models of biofuel combustion explicitly depend on reactions involving the 1-pyrrolyl radical. [23][24][25][26][27][28][29] Pyrrolyl has three isomeric forms: the 1-pyrrolyl radical that arises from N -H bond fission in pyrrole, and the 2-and 3-pyrrolyl radicals that come from the two possible C -H bond fission sites.…”

Section: Introductionmentioning

confidence: 99%

“…Radical-mediated chemistry is also widely used in models of Titan’s atmosphere, and the potential for the presence of pyrrolyl (C 4 H 4 N), the radical derivative of pyrrole, has recently been explored . Finally, models of biofuel combustion explicitly depend on reactions involving the 1-pyrrolyl radical. − Pyrrolyl has three isomeric forms: the 1-pyrrolyl radical that arises from N–H bond fission in pyrrole and the 2- and 3-pyrrolyl radicals that come from the two possible C–H bond fission sites.…”

Section: Introductionmentioning

confidence: 99%

Coupled Cluster Characterization of 1-, 2-, and 3-Pyrrolyl: Parameters for Vibrational and Rotational Spectroscopy

Johansen

Westerfield

et al. 2021

J. Phys. Chem. A

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Pyrrolyl (C 4 H 4 N) is a nitrogen-containing aromatic radical that is a derivative of pyrrole (C 4 H 5 N) and is an important intermediate in the combustion of biomass. It is also relevant for chemistry in Titan's atmosphere and may be present in the interstellar medium. The lowest-energy isomer, 1-pyrrolyl, has been involved in many experimental and theoretical studies of the N -H photodissociation of pyrrole, yet it has only been directly spectroscopically detected via electron paramagnetic resonance and through the photoelectron spectrum of the pyrrolide anion, yielding three vibrational frequencies. No direct measurements of 2-or 3-pyrrolyl have been made, and little information is known from theoretical calculations beyond their relative energies. Here, we present an ab initio quantum chemical characterization of the three pyrrolyl isomers at the CCSD(T) level of theory in their ground electronic states, with an emphasis on spectroscopic parameters relevant for vibrational and rotational spectroscopy. Equilibrium geometries were optimized at the CCSD(T)/cc-pwCVTZ level of theory, and the quadratic, cubic, and partial quartic force constants were evaluated at CCSD(T)/ANO0 for analysis using second-order vibrational perturbation theory to obtain harmonic and anharmonic vibrational frequencies. In addition, zero-pointcorrected rotational constants, electronic spin-rotation tensors, and nuclear hyperfine tensors are calculated for rotational spectroscopy. Our computed structures and energies agree well with earlier density functional theory calculations, and spectroscopic parameters for 1-pyrrolyl are compared with the limited existing experimental data. Finally, we discuss strategies for detecting these radicals using rotational and vibrational spectroscopy on the basis of the calculated spectroscopic constants.

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Pyridine conversion in a flow reactor and its interaction with nitric oxide

Cited by 23 publications

References 0 publications

An experimental and modeling study of the oxidation of acetylene in a flow reactor

An experimental and modeling study of the oxidation of acetylene in a flow reactor

Chemical Model for Thermal Treatment of Sewage Sludge

Coupled Cluster Characterization of 1-, 2-, and 3-Pyrrolyl: Parameters for Vibrational and Rotational Spectroscopy

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