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Combustion of n-heptane in a shock tube and in a stirred reactor: A detailed kinetic modeling study

Description: A detailed chemical kinetic reaction mechanism is used to study the oxidation of n-heptane under several classes of conditions. Experimental results from ignition behind reflected shock waves and in a rapid compression machine were used to develop and validate the reaction mechanism at relatively high temperatures, while data from a continuously stirred tank reactor (cstr) were used to refine the low temperature portions of the reaction mechanism. In addition to the detailed kinetic modeling, a global or lumped kinetic mechanism was used to study the same experimental results. The lumped model was able to identify key reactions and reaction paths that were most sensitive in each experimental regime and provide important guidance for the detailed modeling effort. In each set of experiments, a region of negative temperature coefficient (NTC) was observed. Variation in pressure from 5 to 40 bars were found to change the temperature range over which the NTC region occurred. Both the lumped and detailed kinetic models reproduced the measured results in each type of experiments, including the features of the NTC region, and the specific elementary reactions and reaction paths responsible for this behavior were identified and rate expressions for these reactions were determined.
Date: April 13, 1995
Creator: Gaffuri, P.; Curran, H.J.; Pitz, W.J. & Westbrook, C.K.
Partner: UNT Libraries Government Documents Department

A study of the ignition processes in a center-hole-fired thermal battery

Description: The ignition processes that take place during activation of a 16 cell, center hole fired thermal battery were examined by monitoring the voltage of each cell during activation. The average rise time of each cell to a voltage of 1.125 V was determined for the LiSi/LiCl-LiBr-LiF/FeS{sub 2} electrochemical system. The effects of heat pellet composition, center hole diameter, and the load on the activation parameters were examined for three different igniters. A large variability in individual cell performance was evident along with cell reversal, depending on the location of the cell in the stack. It was not possible to draw detailed statistical information of the relative ignition sequence due to the intrinsic large scatter in the data.
Date: April 1, 1998
Creator: Guidotti, R.A. & Reinhardt, F.W.
Partner: UNT Libraries Government Documents Department

HIGH PRESSURE COAL COMBUSTION KINETICS PROJECT

Description: NEA completed the CFD simulations for all NBFZ tests. SRI resumed work on HPBO experiments and conducted preliminary tests using the UCONN impactor. UCONN prepared several samples of char for cross-sectional analysis by SEM and characterization is underway. BU completed the NBFZ char characterization program. CBK model had been implemented into Fluent.
Date: July 25, 2003
Creator: Orsino, Stefano
Partner: UNT Libraries Government Documents Department

Experimental and theoretical investigation of the product channels of the O + CH{sub 3} reaction

Description: The product channels of the O({sup 3}P)+CH{sub 3} reaction was investigated. In the experimental part, the branching fraction for formaldehyde production (O+CH{sub 3}{r_arrow}H{sub 2}CO+H) was measured at room temperature in a tubular flow reactor coupled to a photoionization mass spectrometer. The reactants (CH{sub 3} and O) were generated homogeneously in the reactor by simultaneous {ital in}{ital situ} 193-nm photolysis of acetone and SO{sub 2}. Formaldehyde yield relative to the methyl radicals consumed (branching fraction) was determined to be 1.0{+-}0.15. In the theoretical part, calculations of the energetics of possible decomposition pathways of the energy-rich methoxy radical initially formed in the O+CH{sub 3} reaction indicate that the dominant channel for decomposition is C-H bond cleavage leading to atomic hydrogen and formaldehyde. A possible, minor, secondary channel is hydrogen migration, followed by O-H bond cleavage, leading to the same final products. No energetically competitive pathways leading to H{sub 2}, HCO, HOC, or CO could be found.
Date: May 1, 1994
Creator: Slagle, I.R.; Kalinovski, I.J.; Gutman, D. & Harding, L.B.
Partner: UNT Libraries Government Documents Department

Confined combustion of TNT explosion products in air

Description: Effects of turbulent combustion induced by explosion of a 0.8 kg cylindrical charge of TNT in a 17 m<sup>3</sup> chamber filled with air, are investigated. The detonation wave in the charge transforms the solid explosive (C<sub>7</sub>H<sub>5</sub>N<sub>3</sub>O<sub>6</sub>) to gaseous products, rich (~20% each) in carbon dust and carbon monoxide. The detonation pressure (~210 kb) thereby engendered causes the products to expand rapidly, driving a blast wave into the surrounding air. The interface between the products and air, being essentially unstable as a consequence of strong acceleration to which it is subjected within the blast wave, evolves into a turbulent mixing layer-a process enhanced by shock reflections from the walls. Under such circumstances rapid combustion takes place where the expanded detonation products play the role of fuel. Its dynamic effect is manifested by the experimental measurement of ~3 bar pressure increase in the chamber, in contrast to ~1bar attained by a corresponding TNT explosion in nitrogen. The experiments were modeled as a turbulent combustion in an unmixed system at infinite Reynolds, Peclet and DamkGhler numbers. The CFD solution was obtained by a high-order Godunov scheme using an AMR (Adaptive Mesh Refinement) to trace the turbulent mixing on the computational grid in as much detail as possible. The evolution of the mass fraction of fuel consumed by combustion thus determined exhibited the properties of an exponential decay following a sharp initiation. The results reveal all the dynamic features of the exothermic process of combustion controlled by fluid mechanic transport in a highly turbulent field, in contrast to those elucidated by the conventional reaction-diffusion model.
Date: August 31, 1998
Creator: Chandler, J; Ferguson, R E; Forbes, J; Kuhl, A L; Oppenheim, A K & Spektor, R
Partner: UNT Libraries Government Documents Department

Ignition dynamics of high explosives

Description: Mechanical insults of granular high explosives (HE) can result in localized areas of elevated temperature, or hot spots. The evolution of these hot spots is a central issue of HE science. Because of the complexity involved, it is worthwhile to study mechanical and reaction processes in isolation. Mechanical processes are isolated and studied using inert materials or weak insults where reaction may be minimal. Likewise, purely thermal processes can be considered to isolate HE reaction response. In this work the authors study the radiant ignition of various HEs of interest, including HMX (C{sub 4}H{sub 8}N{sub 8}O{sub 8}), PBX 9501 (95% HMX, 2.5% Estane, 2.5% BDNPA/BDNPF), RDX (C{sub 3}H{sub 6}N{sub 6}O{sub 6}), TATB (C{sub 6}H{sub 6}N{sub 6}O{sub 6}), and PBX 9502 (95% TATB, 5% Kel-F) and aged PBX 9502. Initial work has included unconfined samples at ambient pressure in air. Diagnostics have included photodiodes to record first light emission, high speed photography, microthermocouple and IR emission measurement to obtain surface temperature, IR emission of gases above the pellet, and a novel nonlinear optical technique to characterize the dynamic {beta}-{delta} solid phase transformation and the formation of a liquid layer. The authors find that ignition delays at various power levels is very similar for HMX and RDX; except that the minimum radiant flux needed for RDX ignition is higher. The addition of only 5% binder (PBX 9501) causes significantly longer ignition delays at lower heat fluxes compared with HMX alone. TATB and TATB-based explosives exhibit much longer ignition delays than HMX. In contrast to HMX, however, no measurable difference is observed in TATB by the addition of a binder (PBX 9502, aged or pristine).
Date: December 31, 1998
Creator: Ali, A.N.; Son, S.F.; Sander, R.K. & Asay, B.W.
Partner: UNT Libraries Government Documents Department

Ethylene oxidation in a well-stirred reactor

Description: The detailed ethylene oxidation data set of Thornton, obtained for a well-stirred reactor operated fuel-lean at atmospheric pressure and for temperatures of 1003K to 1253K, is used as a basis for the comparison of chemical kinetic mechanisms reported in the literature and for the development of a new ethylene oxidation mechanism. The mechanisms examined are those of Westbrook and Pitz and Dagaut et al. These mechanisms indicated that unusually large rates for the vinyl decomposition reaction are required to obtain agreement with the Thornton data set. A new ethylene oxidation mechanism is developed in order to overcome some of the drawbacks of the previous mechanisms. The new mechanism closely simulates the overall rate of loss of ethylene, and the concentation of CO, CO{sub 2}, H{sub 2}, CH{sub 2}O, C{sub 2}H{sub 2}, CH{sub 3}OH, CH{sub 4}, and C{sub 2}H{sub 6} measured for the stirred reactor. Predictions by this mechanism are dependent on a new high temperature vinyl oxidation route, C{sub 2}H{sub 3} + O{sub 2} = CH{sub 2}CHO + O with a k{sub C2H3+O2=CH2CHO+O}/k{sub C2H3+O2=CH2O+HCO} branching ratio of 1.20 at 1053K to 2.05 at 1253K. The branching ratio values were dependent upon the extent of fall-off for the C{sub 2}H{sub 3} + O{sub 2} = CH{sub 2}O + HCO reaction.
Date: October 1, 1994
Creator: Marinov, N.M. & Malte, P.C.
Partner: UNT Libraries Government Documents Department

Detailed and global chemical kinetics model for hydrogen

Description: Detailed and global chemical kinetic computations for hydrogen-air mixtures have been performed to describe flame propagation, flame structure and ignition phenomena. Simulations of laminar flame speeds, flame compositions and shock tube ignition delay times have been successfully performed. Sensitivity analysis was applied to determine the governing rate-controlling reactions for the experimental data sets examined. In the flame propagation and structure studies, the reactions, OH + H{sub 2} = H{sub 2}0 + H, 0 + H{sub 2} = OH + H and 0 + OH = 0{sub 2} + H were the most important in flames. The shock tube ignition delay time study indicated the H + 0{sub 2} + M = H0{sub 2} + M (M = N{sub 2}, H{sub 2}) and 0 + OH = 0{sub 2} + H reactions controlled ignition. A global rate expression for a one-step overall reaction was developed and validated against experimental hydrogen-air laminar flame speed data. The global reaction expression was determined to be 1.8 {times} 10{sup 13} exp({minus}17614K/T)[H{sub 2}]{sup 1.0}[O{sub 2}]{sup 0.5} for the single step reaction H{sub 2} + 1/2O{sub 2} = H{sub 2}O.
Date: March 1, 1995
Creator: Marinov, N.M.; Westbrook, C.K. & Pitz, W.J.
Partner: UNT Libraries Government Documents Department

A three-region, moving boundary model of a furnace flame

Description: A dynamic model of a furnace flame is presented. The model simulates the preheat, combustion, and postcombustion regions of a wall-fired coal furnace. The set of nonlinear differential equations describing the flame dynamics are derived from the fundamental equations of conservation of mass and energy. The key approximations for flows across the moving boundary and spatial distribution functions for the carbon and oxygen concentrations in the combustion zone are developed. Sample results of transient calculations are presented.
Date: February 1, 1996
Creator: Wilson, T.L.
Partner: UNT Libraries Government Documents Department

Three-body collision contributions to recombination and collision-induced dissociation. 1: Cross sections

Description: Atomic and molecular recombination and collision-induced dissociation (CID) reactions comprise two of the most fundamental types of chemical reactions. They are important in all gas phase chemistry; for example, about half of the 196 reactions identified as important in combustion chemistry are recombination or CID reactions. Many of the current chemical kinetics textbooks and kinetics papers treat atomic and molecular recombination and CID as occurring only via sequences of two-body collisions. Actually, there is considerable evidence from experiment and classical trajectory calculations for contributions by true three-body collisions to the recombination of atomic and diatomic radicals, and that evidence is reviewed. Then, an approximate quantum method treating both two-body and three-body collisions simultaneously and on equal footing is used to calculate cross sections for the reaction Ne{sub 2} + H {rightleftharpoons} Ne + Ne + H. The results provide clear quantum evidence that direct three-body collisions do contribute significantly to recombination and CID.
Date: April 10, 1998
Creator: Pack, R. T.; Walker, R. B. & Kendrick, B. K.
Partner: UNT Libraries Government Documents Department

Post-crash fuel dispersal

Description: This paper is a brief overview of work over the last several decades in understanding what occurs to jet fuel stored in aircraft fuel tanks on impact with the ground. Fuel dispersal is discussed in terms of the overall crash dynamics process and impact regimes are identified. In a generic sense, the types of flow regimes which can occur are identified and general descriptions of the processes are given. Examples of engineering level tools, both computational and experimental, which have applicability to analyzing the complex environments are presented. Finally, risk based decision is discussed as a quick means of identifying requirements for development of preventative or mitigation strategies, such as further work on the development of an anti-misting agent.
Date: March 1, 1997
Creator: Tieszen, S.R.
Partner: UNT Libraries Government Documents Department

Ignition of hydrogen/air mixing layer in turbulent flows

Description: Autoignition of a scalar hydrogen/air mixing layer in homogeneous turbulence is studied using direct numerical simulation. An initial counterflow of unmixed nitrogen-diluted hydrogen and heated air is perturbed by two-dimensional homogeneous turbulence. The temperature of the heated air stream is chosen to be 1,100 K which is substantially higher than the crossover temperature at which the rates of the chain branching and termination reactions become equal. Three different turbulence intensities are tested in order to assess the effect of the characteristic flow time on the ignition delay. For each condition, a simulation without heat release is also performed. The ignition delay determined with and without heat release is shown to be almost identical up to the point of ignition for all of the turbulence intensities tested, and the predicted ignition delays agree well within a consistent error band. It is also observed that the ignition kernel always occurs where hydrogen is focused, and the peak concentration of HO{sub 2} is aligned well with the scalar dissipation rate. The dependence of the ignition delay on turbulence intensity is found to be nonmonotonic. For weak to moderate turbulence the ignition is facilitated by turbulence via enhanced mixing, while for stronger turbulence, whose timescale is substantially smaller than the ignition delay, the ignition is retarded due to excessive scalar dissipation, and hence diffusive loss, at the ignition location. However, for the wide range of initial turbulence fields studied, the variation in ignition delay due to the corresponding variation in turbulence intensity appears to be quite small.
Date: March 1, 1998
Creator: Im, H.G.; Chen, J.H. & Law, C.K.
Partner: UNT Libraries Government Documents Department

Theory and modeling in combustion chemistry

Description: This paper discusses four important problems in combustion chemistry. In each case, resolution of the problem focuses on a single elementary reaction. Theoretical analysis of this reaction is discussed in some depth, with emphasis on its unusual features. The four combustion problems and their elementary reactions are: (1) Burning velocities, extinction limits, and flammability limits: H+O{sub 2}{leftrightarrow}OH+O, (2) Prompt NO: CH+N{sub 2}{leftrightarrow}HCN+N, (3) the Thermal De-NO{sub x} Process: NH{sub 2}+NO{leftrightarrow}products, and (4) ``Ring`` formation in flames of aliphatic fuels and the importance of resonantly stabilized free radicals: C{sub 3}H{sub 3}{leftrightarrow}products.
Date: October 1, 1996
Creator: Miller, J.A.
Partner: UNT Libraries Government Documents Department

Experiments and computational modeling of pulverized-coal ignition. Semiannual report, Apr 1, 1998--Sep 30, 1998

Description: Under typical conditions of pulverized-coal combustion, which is characterized by fine particles heated at very high rates, there is currently a lack of certainty regarding the ignition mechanism of bituminous and lower rank coals. It is unclear whether ignition occurs first at the particle-oxygen interface (heterogeneous ignition) or if it occurs in the gas phase due to ignition of the devolatilization products (homogeneous ignition). Furthermore, there have been no previous studies aimed at determining the dependence of the ignition mechanism on variations in experimental conditions, such as particle size, oxygen concentration, and heating rate. Finally, there is a need to improve current mathematical models of ignition to realistically and accurately depict the particle-to-particle variations that exist within a coal sample. Such a model is needed to extract useful reaction parameters from ignition studies, and to interpret ignition data in a more meaningful way. The authors propose to examine fundamental aspects of coal ignition through (1) experiments to determine the ignition mechanism of various coals by direct observation, and (2) modeling of the ignition process to derive rate constants and to provide a more insightful interpretation of data from ignition experiments. They propose to use a novel laser-based ignition experiment to achieve their objectives. The heating source will be a pulsed, carbon dioxide laser in which both the pulse energy and pulse duration are independently variable, allowing for a wide range of heating rates and particle temperatures--both of which are decoupled from each other and from the particle size. This level of control over the experimental conditions is truly novel in ignition and combustion experiments. Laser-ignition experiments also offer the distinct advantage of easy optical access to the particles because of the absence of a furnace or radiating walls, and thus permit direct observation and particle temperature measurement. The ignition mechanism ...
Date: October 31, 1998
Creator: Chen, John C. & Owusu-Ofori, Samuel
Partner: UNT Libraries Government Documents Department

STRUCTURE-BASED PREDICTIVE MODEL FOR COAL CHAR COMBUSTION

Description: This report is part on the ongoing effort at Brown University and Ohio State University to develop structure based models of coal combustion. A very fundamental approach is taken to the description of coal chars and their reaction processes, and the results are therefore expected to have broad applicability to the spectrum of carbon materials of interest in energy technologies. This quarter, our work on structure development in carbons continued. A combination of hot stage in situ and ex situ polarized light microscopy was used to identify the preferred orientational of graphene layers at gas interfaces in pitches used as carbon material precursors. The experiments show that edge-on orientation is the equilibrium state of the gas/pitch interface, implying that basal-rich surfaces have higher free energies than edge-rich surfaces in pitch. This result is in agreement with previous molecular modeling studies and TEM observations in the early stages of carbonization. The results may have important implications for the design of tailored carbons with edge-rich or basal-rich surfaces. In the computational chemistry task, we have continued our investigations into the reactivity of large aromatic rings. The role of H-atom abstraction as well as radical addition to monocyclic aromatic rings has been examined, and a manuscript is currently being revised after peer review. We have also shown that OH radical is more effective than H atom in the radical addition process with monocyclic rings. We have extended this analysis to H-atom and OH-radical addition to phenanthrene. Work on combustion kinetics focused on the theoretical analysis of the data previously gathered using thermogravametric analysis.
Date: May 3, 2000
Creator: Hurt, Robert H. & Suuberg, Eric M.
Partner: UNT Libraries Government Documents Department

Investigation of heat transfer and combustion in the advanced fluidized bed combustor (FBC)

Description: The objective of this project is to predict the heat transfer and combustion performance in newly-designed fluidized bed combustor (FBC) and to provide the design guide lines and innovative concept for small-scale boiler and furnace. The major accomplishments are summarized.
Date: October 1, 1998
Creator: Lee, Dr. Seong W.
Partner: UNT Libraries Government Documents Department

Mechanisms and optimization of coal combustion. Semiannual report, November 1, 1998--April 30, 1999

Description: The effects of process conditions on the reactivity of Illinois No.6 coal in the kinetic and diffusion control regime were studied using new sequential combustion procedures. Reactivity patterns in the kinetic controlled regime were not influenced by the pyrolysis heating rates. Results presented in the previous DOE report have shown, however, that combustion rates were significantly affected by the pyrolysis heating rates at reaction temperatures higher than 550 C. These results establish the importance of the macropore structure of chars in determining their combustion rates under conditions leading to significant intraparticle diffusional limitations.
Date: December 1, 1999
Creator: Zygourakis, K.
Partner: UNT Libraries Government Documents Department