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

Lucassen, Arnas; Zhang, Kuiwen; Warkentin, Julia; Moshammer, Kai; Glarborg, Peter; Marshall, Paul; Kohse‐Höinghaus, Katharina

doi:10.1016/j.combustflame.2012.02.024

Cited by 94 publications

(98 citation statements)

References 84 publications

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“…Morpholine, dimethylamine, ethylamine and pyrrolidine have been used as the model nitrogen containing biomass [173][174][175][176][177]. The fact that HCN formed from biomass was taken as evidence that nitrogen in biomass could not be in protein or amino acids, but rather in heterocyclic aromatic structures.…”

Section: Nitrogen Functionality In Biomassmentioning

confidence: 99%

Evolution of fuel-N in gas phase during biomass pyrolysis

Ren

Zhao

2015

Renewable and Sustainable Energy Reviews

113

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Section: Nitrogen Functionality In Biomassmentioning

confidence: 99%

Evolution of fuel-N in gas phase during biomass pyrolysis

Ren

Zhao

2015

Renewable and Sustainable Energy Reviews

113

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“…Votsmeier et al studied monomethylamine thermal decomposition in a shock tube, employing NH 2 concentration time‐history measurements. Recently, Lucassen et al studied the laminar premixed flames of DMA and ethylamine under one‐dimensional low‐pressure conditions . In that work, a detailed combustion model was developed to analyze the major pathways in the two flames, which successfully captured many trends observed in the flame experiments .…”

Section: Introductionmentioning

confidence: 99%

Shock Tube Study of Dimethylamine Oxidation

Davidson

Hanson

2014

Int J of Chemical Kinetics

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Dimethylamine (DMA) ignition delay times and OH time histories during the oxidation process were investigated behind reflected shock waves. The ignition delay time measurements cover the temperature range of 1181-1498 K, with pressures near 0.9, 1.5, and 2.8 atm, and equivalence ratios of 0.5, 1, and 2, in 4% oxygen/argon. The ignition delay time data feature low scatter and can be correlated to a single expression with R 2 ß 0.99: τ ign = 7.30 × 10 −4 P −0.68 0.45 exp(18,265/T ), where τ ign is in μs, P in atm, and T in K. OH time histories were measured using laser absorption of the R 1 (5) line of the A-X(0,0) transition near 306.7 nm, in stoichiometric mixtures of 500 ppm DMA/O 2 /argon. The mechanism developed by Li et al. was used initially to simulate the measured DMA ignition delay times and the OH time histories. The Li et al. mechanism was then updated by adding the DMA unimolecular decomposition channel: DMA = CH 3 NH + CH 3 , with the reaction rate constant estimated by analogy to dimethyl ether decomposition, previously investigated by Cook et al. The reactions of DMA + OH were also updated based on recent work in our laboratory. The simulation results using the modified Li et al. mechanism are in good agreement with both the ignition delay times and OH time-history data. C

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“…Oxidation and pyrolysis of EA [10,11] was found to afford nitrogen oxides (NOx), HCN, NH 3 and other nitrogenated species. By simulating ignition delay times and NH 2 concentration time-histories, it was found that the decomposition of the EA molecule proceed with an activation energy of 290 kJ/mol [10].…”

Section: Page 4 Of 33mentioning

confidence: 99%

High level ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine

Almatarneh

Altarawneh

Poirier

et al. 2014

Journal of Computational Science

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This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. A c c e p t e d M a n u s c r i p t 3 AbstractMechanisms for the decomposition reaction of ethylamine, CH 3 CH 2 NH 2 , were investigated using ab initio, DFT, and RRKM calculations.Optimized geometries of reactants, transition states, intermediates, and products were determined at HF, MP2, and B3LYP levels of theory using the 6-31G(d) and 6-31+G(d) basis sets. Single point energies were also determined at G3MP2B3 and G3B3 levels of theory.Thermodynamic properties, activation energies, enthalpies and Gibbs energies of activation were calculated for each reaction pathway investigated. Intrinsic reaction coordinate (IRC) analysis was performed to characterize the transition states on the potential energy surface.The conformational change and planarity of the ethylamine moiety along with the twist angle of the amino group about the CN axis are examined. Four pathways for the decomposition reaction of ethylamine were studied. All pathways involve a 1,2-elimination reaction and 1,3-proton shift to produce ethene, ethanimine, ethenamine, and methanimine. All pathways are single-step mechanisms. Elimination of the NH 3 dominates the decomposition behaviour up to 1200 K whereas after this temperature, secession of the C-N gradually holds more importance. While pathways signifying departures of NH 3 and NH 2 exhibit pressure-dependent behaviour, branching ratios for these two channels are generally not influenced by variation in pressure higher than the atmospheric pressure.

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

Cited by 94 publications

References 84 publications

Evolution of fuel-N in gas phase during biomass pyrolysis

Evolution of fuel-N in gas phase during biomass pyrolysis

Shock Tube Study of Dimethylamine Oxidation

High level ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine

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