A detailed chemical kinetic model for high temperature ethanol oxidation

Marinov, Nick M.

doi:10.1002/(sici)1097-4601(1999)31:3<183::aid-kin3>3.0.co;2-x

Cited by 682 publications

(586 citation statements)

References 56 publications

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“…For this reason the present model was based on a set of nonlinearly coupled and spatially dependent differential equations describing plasma thermodynamics and chemical kinetics [35]. The input parameters were externally controlled, i.e.…”

Section: Theoretical Modelmentioning

confidence: 99%

On the plasma-based growth of ‘flowing’ graphene sheets at atmospheric pressure conditions

Цыганов

Bundaleska

Tatarova

et al. 2015

Plasma Sources Sci. Technol.

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A theoretical and experimental study on atmospheric pressure microwave plasma-based assembly of free standing graphene sheets is presented. The synthesis method is based on introducing a carbon-containing precursor (C 2 H 5 OH) through a microwave (2.45 GHz) argon plasma environment, where decomposition of ethanol molecules takes place and carbon atoms and molecules are created and then converted into solid carbon nuclei in the 'colder' nucleation zones. A theoretical model previously developed has been further updated and refined to map the particle and thermal fluxes in the plasma reactor. Considering the nucleation process as a delicate interplay between thermodynamic and kinetic factors, the model is based on a set of non-linear differential equations describing plasma thermodynamics and chemical kinetics. The model predictions were validated by experimental results. Optical emission spectroscopy was applied to detect the plasma emission related to carbon species from the 'hot' plasma zone. Raman spectroscopy, scanning electron microscopy (SEM), and x-ray photoelectron spectroscopy (XPS) techniques have been applied to analyze the synthesized nanostructures. The microstructural features of the solid carbon nuclei collected from the colder zones of plasma reactor vary according to their location. A part of the solid carbon was deposited on the discharge tube wall. The solid assembled from the main stream, which was gradually withdrawn from the hot plasma region in the outlet plasma stream directed to a filter, was composed by 'flowing' graphene sheets. The influence of additional hydrogen, Ar flow rate and microwave power on the concentration of obtained stable species and carbon−dicarbon was evaluated. The ratio of sp 3 /sp 2 carbons in graphene sheets is presented. A correlation between changes in C 2 and C number densities and sp 3 /sp 2 ratio was found.

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Section: Theoretical Modelmentioning

confidence: 99%

On the plasma-based growth of ‘flowing’ graphene sheets at atmospheric pressure conditions

Цыганов

Bundaleska

Tatarova

et al. 2015

Plasma Sources Sci. Technol.

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“…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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“…Detailed reaction subsets for HOCHO formation and oxidation have been proposed by Marinov [10], Fisher et al [7] and, more recently, by BattinLeclerc et al [9]. Battin-Leclerc et al conclude that formic acid in hydrocarbon flames is mostly formed from the addition of OH radicals to formaldehyde, followed by the elimination of a hydrogen atom [9], CH 2 …”

Section: Introductionmentioning

confidence: 99%