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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Silicon alloying enhances fast heating rate combustion of aluminum particles

Alloys and composites of aluminum (Al) have shown promise in regulating and enhancing particle combustion for energy generation applications. Recent work on aluminum-silicon (Al-Si) spherical alloy particles has shown improved combustion at low heating rates through enhanced diffusion accompanying a lower melting temperature. This study extends reactivity analysis to higher heating rates, comparing oxidation of Al-Si with Al. Flame speeds of Al-Si powder mixed with molybdenum trioxide (MoO 3 ) powder (Al-Si+MoO 3 ) exhibited a faster transition to steady propagation relative to Al+MoO 3 . Bomb calorimetry experiments revealed up to 5.8% greater early temperature rise for Al-Si powder. Rapid steady propagation for Al-Si mixture and faster temperature rise for Al-Si particles were attributed to accelerated kinetics evidenced in thermal equilibrium analysis of the mixtures using a differential scanning calorimeter (DSC). Larger DSC exotherms in the early stages of oxidation (i.e., 480–720 °C) correlated with early heat release and promoted steady flame propagation for Al-Si+MoO 3 compared with Al+MoO 3 . Furthermore, in multiple heating rate DSC studies, Al-Si+MoO 3 ignited at a lower heating rate (i.e., 15 ⁰C/min) than Al+MoO 3 (i.e., 20 ⁰C/min). Both mixtures ignited at temperatures less than 625 °C which is above the melting temperature of Al-Si (574 °C) and below Al (659 °C). Thus, alloy particle fuels with enhanced diffusion-controlled kinetics promote steady flame propagation and show promise for energy generation applications. This is especially promising for technologies driven by enhanced condensed phase combustion such as some propellant additives or applications dependent on reliable burn rates such as pyrotechnic time delay formulations and primers.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Subgrid Combustion Modeling for the Next Generation National Combustion Code

In the first year of this research, a subgrid turbulent mixing and combustion methodology developed earlier at Georgia Tech has been provided to researchers at NASA/GRC for incorporation into the next generation National Combustion Code (called NCCLES hereafter). A key feature of this approach is that scalar mixing and combustion processes are simulated within the LES grid using a stochastic 1D model. The subgrid simulation approach recovers locally molecular diffusion and reaction kinetics exactly without requiring closure and thus, provides an attractive feature to simulate complex, highly turbulent reacting flows of interest. Data acquisition algorithms and statistical analysis strategies and routines to analyze NCCLES results have also been provided to NASA/GRC. The overall goal of this research is to systematically develop and implement LES capability into the current NCC. For this purpose, issues regarding initialization and running LES are also addressed in the collaborative effort. In parallel to this technology transfer effort (that is continuously on going), research has also been underway at Georgia Tech to enhance the LES capability to tackle more complex flows. In particular, subgrid scalar mixing and combustion method has been evaluated in three distinctly different flow field in order to demonstrate its generality: (a) Flame-Turbulence Interactions using premixed combustion, (b) Spatially evolving supersonic mixing layers, and (c) Temporal single and two-phase mixing layers. The configurations chosen are such that they can be implemented in NCCLES and used to evaluate the ability of the new code. Future development and validation will be in spray combustion in gas turbine engine and supersonic scalar mixing.

Menon, Suresh↗
DOE OSTI2022

Evaluation of a Third Generation Single-Component Water-Lean Diamine Solvent for Post-Combustion CO 2 Capture

Here this study describes a comprehensive evaluation of a recently developed water-lean diamine solvent, N1-(2-ethoxyethyl)-N2, N2-diisopropylethane-1,2-diamine (2-EEDIPEDA), to probe its potential post-combustion CO 2 capture performance. This evaluation includes (1) fundamental sorption characterization such as vapor-liquid equilibria, sorption kinetics and viscosity impacts; (2) continuous capture characterization using laboratory scale flow system using flue gas simulant; as well as (3) technoeconomic analysis of the capture process at industrial scale with projections for critical capture performance metrics. Using this evaluation, we compare the performance of 2-EEDIPEDA to our current leading water-lean amine-based solvent, 2-EEMPA, using the same baseline process plant configuration/pricing. From this comparison, we observe lower total cost of capture as low as $46.8/tonne CO 2 with 2-EEDIPEDA (20% cheaper than CANSOLV), as a direct result of solvent chemistry tuning leading to notable cost savings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Parabolized Navier-Stokes analysis of ducted turbulent mixing problems with finite-rate chemistry

A hybrid implicit/explicit approach for analyzing 2D ducted turbulent mixing problems with finite-rate chemistry is presented. The approach combines a fully-implicit parabolic mixing algorithm, an explicit viscous-characteristic based shock-capturing algorithm, and linearized implicit chemical kinetic algorithm. The resultant model provides spatial marching solutions of the parabolized Navier-Stokes (PNS) equations for supersonic combustion and viscous nozzle flowfields. Specialized procedures are incorporated to deal with the near wall sublayer and with small central pockets of subsonic flow. A parabolic option is available which can be utilized in the direct or inverse mode for design applications. The ability of the model to treat shock waves and wave/mixing layer interactions is assessed via comparisons of predictions with those of well established explicit shock-capturing Euler (SCIPPY) and PNS (SCIPVIS) models. Applications to a variety of supersonic combustion flowfield problems involving tangential or moderately inclined fuel injection, and, to a viscous nozzle flow problem, are presented. This paper serves to exhibit overall capabilities of the model developed and no comparisons with supersonic combustion data are presented. Such comparisons serve mainly to validate the modeling of the turbulence and turbulence/chemical interactions and will be the subject of a future paper.

Sinha, N.↗
NASA NTRS1995

Combustion-acoustic stability analysis for premixed gas turbine combustors

Lean, prevaporized, premixed combustors are susceptible to combustion-acoustic instabilities. A model was developed to predict eigenvalues of axial modes for combustion-acoustic interactions in a premixed combustor. This work extends previous work by including variable area and detailed chemical kinetics mechanisms, using the code LSENS. Thus the acoustic equations could be integrated through the flame zone. Linear perturbations were made of the continuity, momentum, energy, chemical species, and state equations. The qualitative accuracy of our approach was checked by examining its predictions for various unsteady heat release rate models. Perturbations in fuel flow rate are currently being added to the model.

Darling, Douglas↗
NASA NTRS1997

Interaction of Burning Metal Particles

Multiple particle/droplet flames are ubiquitous in practical combustion systems, and thus the flame interaction processes are of great practical importance. This explains the strong current interest in interactive combustion phenomena. This research is aimed at the investigation of combustion parameters of microgravity model aerosols: relatively large uniform metal particles aerosolized in microgravity environment. An experiment consisting of creation and ignition of a metal multiparticle system in microgravity and high-speed video-recording of the combustion events will produce visual records of the development of individual particle flames, their interactions and the particle motion they induce simultaneously with the observation of the entire aerosol combustion process. Frame by frame analysis of the video-images taken using a high-speed movie camera will allow one to determine particle brightness temperatures and the decrease in particle diameter during combustion. Analysis of the experimental results and comparison with the results of single metal particle combustion experiments, conducted under similar microgravity conditions in the framework of a parallel program, will establish the relationship between single and multiple particle burning rates and combustion temperatures, concentrations at which the flame substructure forms rather than individual particle flames, efficiency of radiative heat transfer in metal aerosol combustion, what is the role of electrostatic forces in structuring the flame and the effect of that structure on the flame propagation rate. Although some details of fine particle aerosol clouds, such as the kinetics limited burning rate, radiative heat transfer in a system with a high specific surface, particle induced turbulence, etc., will probably not be very well simulated in the planned experiments, they are relatively well understood and can be accounted for using an adequate individual particle combustion model. On the other hand, the unknown particle interaction phenomena to be studied in this research program are generic and can be readily projected onto a cloud combustion model which would also incorporate a correction for particle size.

Dreizin, Edward L.↗
DOE OSTI2024

Chemical insights into ethyl acetate flames from experiment and kinetic modeling: Laminar burning velocity, speciation and NO$_x$ emission

Oxygenated fuels, such as alcohols, ethers, and esters, are promising alternatives to conventional fuels. These fuels can help reduce detrimental emissions like carbon monoxide and unburned hydrocarbons and enhance octane ratings. Among these oxygenates, ethyl acetate (EA), a small alkyl ester sourced from biomass, emerges as a clean, promising energy carrier. It serves as a surrogate fuel to facilitate investigations into the combustion behaviours of biodiesel. Despite its importance, the literature knowledge of EA combustion characteristics is limited. Therefore, this study aims to broaden the knowledge of the combustion behaviour of this type of oxygenated fuel compound. In this study, we measured the laminar burning velocities of EA by employing a heat flux burner and a closed combustion vessel over the equivalence ratios of 0.7 – 1.7, pressures of 1 – 10 bar and temperatures ranging from 353 – 423 K. Further, we also measured the NOx emissions in exhaust gas of the premixed flames fueled by EA/air for the first time over the equivalence ratio of 0.8 – 1.2. Additionally, we employed a non-premixed counterflow flame setup for extensive characterisation of species and their concentration under diverse conditions encompassing various strain rates and oxygen concentrations. Finally, we utilized these newly measured data to construct and validate a detailed kinetic model developed as part of this work. The newly developed model will help characterize the combustion properties of EA.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1993

Numerical study of shock-induced combustion in methane-air mixtures

The shock-induced combustion of methane-air mixtures in hypersonic flows is investigated using a new reaction mechanism consisting of 19 reacting species and 52 elementary reactions. This reduced model is derived from a full kinetic mechanism via the Detailed Reduction technique. Zero-dimensional computations of several shock-tube experiments are presented first. The reaction mechanism is then combined with a fully implicit Navier-Stokes CFD code to conduct numerical simulations of two-dimensional and axisymmetric shock-induced combustion experiments of stoichiometric methane-air mixtures at a Mach number of M = 6.61. Applications to the ram accelerator concept are also presented.

Yungster, Shaye↗
NASA NTRS1985

Two-dimensional kinetics computer program for orbit transfer vehicles

Future Orbit Transfer Vehicles (OTV) presently under consideration require rocket engines delivering a high specific impulse. This high performance can be obtained with large area ratio thrust chambers using oxygen with either hydrogen or hydrocarbon fuels. In the projected nozzles, the combustion products are expanded to low pressure and temperature levels at high Mach number, a domain which has not been experienced with existing rocket engines. In order to assist in the design and evaluation of OTV engines, modifications have recently been incorporated in the Two-Dimensional-Kinetics (TDK) computer program. These modifications include the treatment of shock waves induced by the wall curvature, and shocks which are attached to the wall. The reflection of a shock wave at the flow axis is also treated in an appropriate manner and multiple shock reflections are allowed. A Boundary Layer Module (BLM) has also been incorporated into the TDK computer program in order to provide an automated treatment of the rigorous JANNAF rocket engine performance prediction procedure.

Nickerson, G. R.↗
NASA NTRS2016

A-Priori Tuning of Modified Magnussen Combustion Model

In the application of CFD to turbulent reacting flows, one of the main limitations to predictive accuracy is the chemistry model. Using a full or skeletal kinetics model may provide good predictive ability, however, at considerable computational cost. Adding the ability to account for the interaction between turbulence and chemistry improves the overall fidelity of a simulation but adds to this cost. An alternative is the use of simple models, such as the Magnussen model, which has negligible computational overhead, but lacks general predictive ability except for cases that can be tuned to the flow being solved. In this paper, a technique will be described that allows the tuning of the Magnussen model for an arbitrary fuel and flow geometry without the need to have experimental data for that particular case. The tuning is based on comparing the results of the Magnussen model and full finite-rate chemistry when applied to perfectly and partially stirred reactor simulations. In addition, a modification to the Magnussen model is proposed that allows the upper kinetic limit for the reaction rate to be set, giving better physical agreement with full kinetic mechanisms. This procedure allows a simple reacting model to be used in a predictive manner, and affords significant savings in computational costs for simulations.

Norris, A. T.↗
DOE OSTI2021

Design of Novel Flash Ironmaking Reactors for Greatly Reduced Energy Consumption and CO2 Emissions

The development of a novel ironmaking technology based on fine iron ore concentrate in a flash reactor is summarized. The design of potential industrial reactors for flash ironmaking based on the computational fluid dynamics technique is described. Overall, this simulation work has shown that the size of the reactor used in the novel flash ironmaking technology (FIT) can be quite reasonable vis-à-vis the blast furnaces. A flash reactor of 12 m diameter and 35 m height with a single burner operating at atmospheric pressure would produce 1.0 million tons of iron per year. The height can be further reduced by either using multiple burners, preheating the feed gas, or both. The computational fluid dynamics (CFD)-based design of potential industrial reactors for flash ironmaking pointed to a number of features that should be incorporated. The flow field should be designed in such a way that a larger portion of the reactor is used for the reduction reaction but at the same time excessive collision of particles with the wall must be avoided. Further, a large diameter-to-height ratio that still allows a high reduction degree should be used from the viewpoint of decreased heat loss. This may require the incorporation of multiple burners and solid feeding ports.

36 MATERIALS SCIENCE↗
NASA NTRS1982

A coalescence/dispersion model for turbulent flame stability

A stochastic mixing model is employed that couples finite rate mixing with finite rate combustion chemistry to examine the effects of combustor inlet conditions on the ignition limits of lean premixed turbulent flames. The kinetics of the fuel-oxidation process is described by means of a two-step reaction mechanism. The model predictions of the lean ignition limits of premixed turbulent propane-air flames are verified through comparisons with data in the literature. The variations of the lean limits are found to compare favorably with experimental magnitudes and trends.

Radhakrishnan, K.↗
NASA NTRS1993

Numerical study of shock-induced combustion in methane-air mixtures

The shock-induced combustion of methane-air mixtures in hypersonic flows is investigated using a new reaction mechanism consisting of 19 reacting species and 52 elementary reactions. This reduced model is derived from a full kinetic mechanism via the Detailed Reduction technique. Zero-dimensional computations of several shock-tube experiments are presented first. The reaction mechanism is then combined with a fully implicit Navier-Stokes computational fluid dynamics (CFD) code to conduct numerical simulations of two-dimensional and axisymmetric shock-induced combustion experiments of stoichiometric methane-air mixtures at a Mach number of M = 6.61. Applications to the ram accelerator concept are also presented.

Yungster, Shaye↗
DOE OSTI2023

From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstractions by $CH_3\dot{O}$ radical

H-atom abstraction by methoxy radical ($CH_3\dot{O}$) plays an important role in capturing the kinetics of reactions between gasoline components and alcohols. This study focuses on determining the reaction rates and thermodynamic properties of methoxy radical reactions with five gasoline fuel components: n-heptane, iso-octane, 1-hexene, cyclopentane and toluene. Electronic structure calculations were per-formed for all the stationary points with M06-2X/6 -311 ++ g(d,p) method. G3 composite method with atomization method is used for determining Δ f H 0 of all the closed shell and radical species, using which the necessary thermodynamic data of all the species was determined. Coupled cluster theory QCISD(T)/cc-pVXZ (where X = D and T) and Møller-Plesset perturbation theory MP2/cc-pVXZ (where X = D, T and Q) were used to calculate single point energies. Subsequently, rate constants for all hydrogen atom ab-straction channels have been performed using conventional transition state theory with unsymmetric tunneling corrections. A systematic comparison of rates for abstraction from different sites within the same species and same site from different species is done in order to get insights into this reaction class. Here, the computed thermodynamic properties and rate constants were incorporated into a recent gasoline mechanism to investigate the impact of the calculations performed in this work. A shift in predicted NTC (negative temperature coefficient) behavior and significant reduction in model reactivity is observed upon incorporating the rates calculated herein.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Gas Phase Synthesis of Benzene via the Propargyl Radical Self-Reaction

Polycyclic Aromatic Hydrocarbons (PAHs) have been invoked in fundamental molecular mass growth processes in our galaxy. We provide compelling evidence of the formation of the very first ringed aromatic and building block of PAHs - benzene - via the self-recombination of two resonantly stabilized propargyl (C 3 H 3 ) radicals in dilute environments using isomer selective synchrotron-based mass spectrometry coupled to theoretical calculations. Along with benzene, three other structural isomers (1,5-hexadiyne, fulvene, 2-ethynyl-1,3-butadiene) and o-benzyne are detected and their branching ratios quantified experimentally and verified with the aid of computational fluid dynamics and kinetic simulations. Furthermore, these results uncover molecular growth pathways not only in interstellar, circumstellar, and solar systems environments, but also in combustion systems gaining us a better understanding of the hydrocarbon chemistry of our universe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Critical analysis of nitramine decomposition data: Activation energies and frequency factors for HMX and RDX decomposition

A summary of a literature review on thermal decomposition of HMX and RDX is presented. The decomposition apparently fits first order kinetics. Recommended values for Arrhenius parameters for HMX and RDX decomposition in the gaseous and liquid phases and for decomposition of RDX in solution in TNT are given. The apparent importance of autocatalysis is pointed out, as are some possible complications that may be encountered in interpreting extending or extrapolating kinetic data for these compounds from measurements carried out below their melting points to the higher temperatures and pressure characteristic of combustion.

Schroeder, M. A.↗
NASA NTRS1992

A simplified reaction mechanism for prediction of NO(x) emissions in the combustion of hydrocarbons

A simplified reaction mechanism is developed for the prediction of NO(x) in hydrocarbon combustion. The mechanism uses fewer reacting species and reaction steps than the detailed mechanisms available in the literature and therefore takes less computer time when used in CFD calculations. The mechanism has been used to calculate NO(x) emissions in the combustion of propane. With slight modifications, the same mechanism can be used to calculate NO(x) in the combustion of other hydrocarbons. Results obtained with the simplified reaction are compared with experimental results and results obtained with a detailed kinetic mechanism.

Kundu, K. P.↗