A kinetic study of the oxidation of pyridine

Ikeda, Emi; Nicholls, P.; Mackie, John C.

doi:10.1016/s0082-0784(00)80571-8

Cited by 41 publications

(14 citation statements)

References 20 publications

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“…Based on these results, an effort was initiated to develop a modeling capability for examining effects from pyridine. A submechanism was assembled based upon the pyrolytic studies of Mackie et al [1990] and subsequent work on the oxidation of pyridine [Ikeda et al 2000]. This submechanism was added to the heptane reaction set and several additional steps were added to include trapping of C2 hydrocarbons by fragments of the pyridine molecule.…”

Section: Reaction Mechanismsmentioning

confidence: 99%

“…The reaction rates for the growth to high molecular weight compounds for which no kinetic data is available are based on analogy to similar reactions [Babushok 2004]. The kinetic mechanism for pyridine oxidation [Ikeda 2000] incorporates the GRIMech submechanism [Bowman] for oxidation of N, O, H and small hydrocarbons and the pyridine pyrolysis mechanism proposed by Mackie et al [Mackie 1990]. When combining the pyridine mechanism, care was taken to verify the kinetic information from GRIMech submechanism with the data already available in the NIST mechanism.…”

Section: Shock Tubementioning

confidence: 99%

“…The NIST mechanism contained similar reactions with identical rate constants as in the GRIMech submechanism part incorporated in the pyridine oxidation mechanism. In prior studies both the pyrolytic and oxidation mechanisms of pyridine were validated against the major products observed from pyrolysis (C 2 H 2 , C 4 H 2 , HCN and HCCCN) [Mackie 1990] and from oxidation (CO 2 , CO, N 2 , NO and decomposition of pyridine and O 2 ) [Ikeda 2000]. Information on other species detected and data reduction is available elsewhere [Kahandawala 2004a].…”

Section: Shock Tubementioning

confidence: 99%

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Reduced PM2.5 Emissions for Military Gas Turbine Engines using Fuel Additives

Roquemore¹,

Litzinger²

2006

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Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports (0704-0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number.

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Section: Reaction Mechanismsmentioning

confidence: 99%

Section: Shock Tubementioning

confidence: 99%

Section: Shock Tubementioning

confidence: 99%

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Reduced PM2.5 Emissions for Military Gas Turbine Engines using Fuel Additives

Roquemore¹,

Litzinger²

2006

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“…Based on these results, an effort was initiated to develop a modeling capability for examining effects from pyridine. A sub-mechanism was assembled based upon the pyrolytic studies of Mackie, et al (1990) and subsequent work on the oxidation of pyridine Ikeda, et al (2000). This sub-mechanism was added to the heptane reaction set and several additional steps were added to include trapping of C2-hydrocarbons by fragments of the pyridine molecule.…”

Section: Gas-phase Kinetics and Pah Chemistrymentioning

confidence: 99%

Advanced Fuel Development and Fuel Combustion. Delivery Order 0005: Mitigation of Particulates Using Fuel Additives

Colket¹,

Liscinsky²,

True³

2006

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The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden, to Department of Defense, Washington Headquarters Services, Directorate for Information , 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. REPORT DATE (DD-MM-YY)2. REPORT TYPE 3. DATES COVERED (From -To) ABSTRACTThe overall technical objective of the program was to develop an additive for JP-8, JP-5, and diesel fuels that will reduce both the mass Emissions Index (grams of PM2.5 emissions/kilogram of fuel) and the number density Emissions Index (particle number density of PM2.5 emissions/kilogram of fuel) in the exhaust of military gas turbine engines by 70 percent. This report summarizes the results of work performed at United Technologies Research Center. Baseline studies were performed with ethanol added to ethylene, as the method and procedures could be validated against the existing experimental database. Experiments were performed in laminar premixed burnerstabilized flat flames. Soot was reduced by factors of about 50% with ethanol. Subsequent tests were performed with mixtures of heptane/toluene/ethylene to provide a better simulation of real fuel chemistry. The most significant effects were observed with a proprietary additive which apparently contains a metal. The use of metals is not perceived to be an environmentally acceptable approach. The next most effective additive is a commercial fuel additive, Kleen, which contains a variety of oxygenated (nitro) compounds. Reductions of soot emissions on the order of 30% were observed. Mixed results were obtained with pyridine, and modeling results show negligible influence of this additive. Finally, advances to a fundamental soot formation model were accomplished by comparing simulations of coflow diffusion flames to experimental data sets. This work resulted in proposed changes to the gas-phase kinetics and soot inception models and identifying the importance of treating soot ageing and radiation losses. The overall goal of identifying an additive that can reduce soot emissions by 70% was not achieved, without use of a metal-containing additive or with very high levels of the additive (>10% by weight). However, advances were made in the understanding or confirmation of (proposed) mechanism for soot formation and will lead to better quantifiable tools for prediction and control of soot emissio...

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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%

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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A kinetic study of the oxidation of pyridine

Cited by 41 publications

References 20 publications

Reduced PM2.5 Emissions for Military Gas Turbine Engines using Fuel Additives

Reduced PM2.5 Emissions for Military Gas Turbine Engines using Fuel Additives

Advanced Fuel Development and Fuel Combustion. Delivery Order 0005: Mitigation of Particulates Using Fuel Additives

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

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