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NASA NTRS1992

Microgravity: a Teacher's Guide with Activities, Secondary Level

This NASA Educational Publication is a teacher's guide that focuses on microgravity for the secondary level student. The introduction answers the question 'What is microgravity?', as well as describing gravity and creating microgravity. Following the introduction is a microgravity primer which covers such topics as the fluid state, combustion science, materials science, biotechnology, as well as microgravity and space flight. Seven different activities are described in the activities section and are written by authors prominent in the field. The concluding sections of the book include a glossary, microgravity references, and NASA educational resources.

Vogt, Gregory L.↗

DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗

NASA NTRS1948

Simulated Altitude Performance of Combustors for the 24C Turbojet Engine. III - Performance of Rectangular-Slot Baskets: Performance of Rectangular-Slot Baskets - 3

The performance of an annular combustion chamber from a 24C turbojet engine was investigated over a range of simulated altitudes from 20,000 to 55,000 feet and corrected engine rotor speeds from 6000 to 13,000 rpm at a simulated ram-pressure ratio of 1.04. The purpose of the investigation was to determine the effects on the altitude operational limits, combustor-outlet gas temperature distribution, combustion efficiencies, and combustor inlet-to-outlet total-pressure drops of two changes in the 24C-4B basket air-passage arrangements that were designed to improve combustor-outlet temperature distribution. These changes were: (a) replacement of the downstream secondary air holes with large rectangular slots further upstream (rectangular-slot basket), and (b) enlargement of anticoking holes in the rectangular-slot basket (modified rectangular-slot basket). The results indicate that improved outlet-gas temperature distribution of each succeeding combustor basket investigated was attained at a sacrifice in the altitude limit of operation. The altitude limits of operation of the combustor with the original basket ranged from 34,000 feet at a corrected engine speed of 6000 rpm to a maximum of 52,000 feet at 12 ' 500 rpm. The altitude limits of the rectangular-slot basket were about 2000 feet lower throughout the engine speed range than those of the original basket. The altitude limits of the combustor with the modified rectangular-slot basket were about equivalent to those of the other baskets in the corrected-engine-speed range from 12,000 to 12,500 rpm but were about 10,000 feet lower than those of the original basket in the corrected-engine-speed range from 6000 to 9000 rpm. For the same inlet-air conditions, the combustion efficiencies were highest for the original basket and progressively lower for each of the other two baskets. The combustor inlet-to-outlet pressure drops of all three combustor baskets at the same operating conditions were within +/- 10 percent of the pressure drop of the original basket.

Tischler, Adelbert O.↗

DOE OSTI2023

Source Characterization of Volatile Organic Compounds at Carlsbad Caverns National Park

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Source characterization of volatile organic compounds at Carlsbad Caverns National Park

Carlsbad Caverns National Park (CAVE), located in southeastern New Mexico, experiences elevated ground-level ozone (O 3 ) exceeding the National Ambient Air Quality Standard (NAAQS) of 70 ppbv. It is situated adjacent to the Permian Basin, one of the largest oil and gas (O&G) producing regions in the US. In 2019, the Carlsbad Caverns Air Quality Study (CarCavAQS) was conducted to examine impacts of different sources on ozone precursors, including nitrogen oxides (NO x ) and volatile organic compounds (VOCs). Here, we use positive matrix factorization (PMF) analysis of speciated VOCs to characterize VOC sources at CAVE during the study. Seven factors were identified. Three factors composed largely of alkanes and aromatics with different lifetimes were attributed to O&G development and production activities. VOCs in these factors were typical of those emitted by O&G operations. Associated residence time analyses (RTA) indicated their contributions increased in the park during periods of transport from the Permian Basin. These O&G factors were the largest contributor to VOC reactivity with hydroxyl radicals (62%). Two PMF factors were rich in photochemically generated secondary VOCs; one factor contained species with shorter atmospheric lifetimes and one with species with longer lifetimes. RTA of the secondary factors suggested impacts of O&G emissions from regions farther upwind, such as Eagle Ford Shale and Barnett Shale formations. The last two factors were attributed to alkenes likely emitted from vehicles or other combustion sources in the Permian Basin and regional background VOCs, respectively. Implications: Carlsbad Caverns National Park experiences ground-level ozone exceeding the National Ambient Air Quality Standard. Volatile organic compounds are critical precursors to ozone formation. Measurements in the Park identify oil and gas production and development activities as the major contributors to volatile organic compounds. Emissions from the adjacent Permian Basin contributed to increases in primary species that enhanced local ozone formation. Observations of photochemically generated compounds indicate that ozone was also transported from shale formations and basins farther upwind. Therefore, emission reductions of volatile organic compounds from oil and gas activities are important for mitigating elevated O 3 in the region.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1992

Experiments on shear layer mixing at hypervelocity conditions

Utilization of an expansion tube to acquire turbulent, compressible free shear layer data with gases of direct relevance to hypersonic combustion systems (nitrogen, hydrogen, and oxygen) is demonstrated. Visualizations of the free shear layer by laser holographic interferometry and schlieren imaging show a distinctly asymmetric growth rate that is highly preferential toward the lower speed (secondary stream) side. For the nitrogen/nitrogen case, for which the convective velocity was lowest and convective Mach number highest, the growth rate on the primary side was virtually zero until the mixing layer reached the opposite (secondary) wall.

Erdos, John↗

DOE OSTI2021

CFD investigation of low-attrition air-reactor designs for the NETL chemical-looping combustion reactor

The flow dynamics and attrition characteristics of three air reactor designs are investigated using an Eulerian-Eulerian kinetic theory model. The hydrodynamics of these reactor designs are analyzed to identify the flow regimes in which the particles evolve. The investigated designs which differ in the configuration of the secondary flow ports, exhibit bubbling and turbulent fluidization regimes within similar spatial regions. The most substantial differences in the hydrodynamics was in the turbulent fluidized regions near the secondary inlets. The mechanical stressing environments undergone by the particles were analyzed using the collision energy spectra, reconstructed using the local flow field properties (i.e. granular temperature and particle number density). The spectra show that the increase in the specific collision power is associated with the regions near the secondary injector ports, which are in a turbulent fluidization regime. A simple analysis relying upon a partitioning of the energy spectrum, showed that attrition rate may be reduced by about 34% over the original design.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2022

FORCE-DISPATCHES Integration - Initial Demonstration

Integrated energy systems (IES) combine, in mutually beneficial ways, power from variable renewable energy sources and nuclear power plants (NPP) to improve economic viability under uncertain market and weather conditions. The open-source Framework for Optimization of Resources and Economics (FORCE) tool suite, developed at Idaho National Laboratory (INL), has enabled comprehensive modeling and simulation of IES. The capabilities within FORCE include grid portfolio optimization through the Holistic Energy Resource Optimization Network (HERON) and the transient process model analysis library HYBRID, among others. Continuous efforts and investments from the IES programs have been made to expand and improve the versatility of the FORCE toolset in fiscal year 2022. Code-coupling and cross-tool communication have been important methods for improving this versatility. This report focuses on an additional workflow in the HERON tool for capacity and dispatch stochastic optimization through integration with the external tool Design Integration and Synthesis Platform to Advance Tightly Coupled Hybrid Energy Systems (DISPATCHES). DISPATCHES was primarily developed by the National Energy Technology Laboratory, in collaboration with other national laboratories, which included INL, universities, and industry partners. It is coupled to a library of algebraic models for specific plant components, and to a framework for stochastic optimization different from that provided in the current Risk Analysis Virtual Environment (RAVEN)-running-RAVEN algorithm in HERON. HERON currently conducts stochastic optimization via an outer-inner loop: it optimizes over variable capacity on the outer loop, and at each step within the capacity parameter space, conducts an inner optimization over scenarios (of market signals, demand, and/or weather patterns) and hourly dispatch throughout a user-specified number of years. On the other hand, DISPATCHES conducts stochastic optimization via an “all-at-once” strategy in which capacity variables are optimized at the same level as dispatch variables, as all scenarios are considered at once. The latter method works especially well for projects of limited size and project length, as the necessary computational power and memory increases with the number of variables and scenarios. The new capability to use the DISPATCHES workflow in HERON enhances standalone simulations by leveraging FORCE tools—namely, the economic metrics from the Tool for Economic Analysis (TEAL) and reduced-order model (ROM) sampling from RAVEN. The initial demonstration of the DISPATCHES workflow simulates an existing nuclear-case flowsheet within the DISPATCHES repository—this models a NPP with a secondary revenue stream for hydrogen production. Electrical output from the plant is converted to hydrogen via a proton-exchange membrane (PEM) electrolyzer, hydrogen tanks are used for storage, and an additional turbine is added for hydrogen combustion. Continued work regarding this FORCE-DISPATCHES integration will include automatic generation of DISPATCHES models from HERON inputs, offering analysts the option of using either the RAVEN-runsRAVEN or DISPATCHES workflow to solve technoeconomic optimization problems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1981

Combustion characteristics of hydrogen. Carbon monoxide based gaseous fuels

An experimental rig program was conducted with the objective of evaluating the combuston performance of a family of fuel gases based on a mixture of hydrogen and carbon monoxide. These gases, in addition to being members of a family, were also representative of those secondary fuels that could be produced from coal by various gasification schemes. In particular, simulated Winkler, Lurgi, and Blue-water low and medium energy content gases were used as fuels in the experimental combustor rig. The combustor used was originally designed as a low NOx rich-lean system for burning liquid fuels with high bound nitrogen levels. When used with the above gaseous fuels this combustor was operated in a lean-lean mode with ultra long residence times. The Blue-water gas was also operated in a rich-lean mode. The results of these tests indicate the possibility of the existence of an 'optimum' gas turbine hydrogen - carbon monoxide based secondary fuel. Such a fuel would exhibit NOx and high efficiency over the entire engine operating range. It would also have sufficient stability range to allow normal light-off and engine acceleration. Solar Turbines Incorporated would like to emphasize that the results presented here have been obtained with experimental rig combustors. The technologies generated could, however, be utilized in future commercial gas turbines.

Notardonato, J. J.↗

DOE OSTI2023

Shear and combustion characterization of printable ammonium perchlorate composite propellant formulations

Seven formulations of ammonium perchlorate composite propellant (APCP) are developed and their properties relevant for successful additive manufacture are characterized. Extrusion in a custom-built 3D printing system and spindle viscometry are used to collect viscosity measurements of curing primary and non-curing secondary versions of the formulations. The formulations that behave similarly to a Bingham plastic, with apparent viscosities between 4 and 8 thousand Pa*s at 30 minutes post-mix, are determined to be most suitable for printing applications. Measurements of one material show a yield stress of 1 kPa. Ambient pressure burn rates of 2.0–2.9 mm/s were measured for the compositions tested. All measured burn rates were comparable to the lower end of typical burn rates for APCP. In conclusion, the results of the characterization demonstrate a propellant suitable for use in a 3D printing system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Dynamic Species Reduction for Multi-Cycle CFD Simulations (Final Technical Report)

This project primarily sought to address some of the computational cost concerns of detailed simulations by developing improved methods of handling species transport, and chemical kinetics evaluation in a commercial 3D Computational Fluid Dynamics (CFD) environment. Secondary goals were to apply these techniques to fuels and conditions of interest to better understand the key species and reactions required to adequately capture cycle to cycle coupling. Improved modeling will lead to better understanding of these combustion modes and their dependence on fuel composition, which can then enable more clean and efficient engines, ultimately benefiting the consumer as well as the general public. Two approaches were used to address the computational cost. A “Dynamic Species Reduction” (DSR) procedure was developed to remove chemical species from the simulation during periods when chemical reactions were not expected to be important, particularly during gas exchange when temperatures are low and little fuel remains. This modelling procedure automatically detects relevant species to retain in the simulation domain based on their local concentration, removes species below a specified concentration threshold, and then adjusts the remaining species mass to conserve not only the number of H, C, and O atoms in each cell, but also the relative proportions between species and the heating value of the mixture in every cell. The second procedure was a “Product Directed Remapping” (PDR) updates the algorithm used to group individual computational cells for chemical kinetics evaluation to account for non-uniform temperature distributions and the CO to CO 2 ratio in the cells. The model techniques developed in this work successfully demonstrated computational performance improvements for a range of conditions relevant for Highly Dilute SI and HCCI engine operation. Runtime reductions of 10% were observed for small mechanisms, with further reductions of up to 36% observed for larger mechanisms. Improvements were primarily related to reducing the number of chemical species tracked during the gas exchange process using the Dynamic Species Reduction method. With smaller benefits observed from changes to the kinetics binning and evaluation strategy in the post combustion region using the PDR method. The results of this work show the potential for improved computational runtime for complicated simulations. They can and should be extended to additional conditions and new bio-derived and renewable fuels as they are developed and new kinetic mechanisms become available.

10 SYNTHETIC FUELS↗

DOE OSTI2022

A comprehensive model to capture electrical discharge and spark channel evolution during spark-ignition processes

Emissions reduction through engine efficiency improvements is a priority for automakers who have turned to unconventional engine operation such as highly dilute, boosted, and stratified charge. Given its importance to flame initiation and sustained turbulent flame propagation, reliable and accurate spark ignition models are necessary to design ignition systems that reduce cyclic indicated mean effective pressure (IMEP) variability and increase engine efficiency in these operation modes. In this paper, secondary electric circuit, short-circuit, blowout, and re-strike sub-models are added to the Lagrangian-Eulerian spark ignition (LESI) model to simulate electrical discharge and spark channel elongation in an inert cross-flow combustion vessel. First, the physics of the underlying sub-models are described and the governing equations discussed with the spark channel voltage expression playing a critical role. Then, the experimental and simulations setups are presented. The results section begins with the derivation of spark channel voltage from experimental results. Then, electrical discharge and spark channel elongation simulations in inert flows are carried out using LESI and compared against experimental results. Finally, the results validate the model's ability to accurately predict spark channel elongation, as well as the occurrence of short-circuits, blowouts, re-strikes, and end of discharge.

42 ENGINEERING↗

DOE OSTI2021

Ring Opening in Cycloheptane and Dissociation of 1-Heptene at High Temperatures

Cycloalkanes and alkenes are important components of real fuels but there is little kinetic and mechanistic data on the dissociation of most large cyclic and olefinic molecules at elevated temperatures. We present here the first experimental and theoretical investigation of dissociation of cycloheptane and the initial product from ring opening, 1-heptene. Experiments were performed in a diaphragmless shock tube using laser schlieren densitometry. Pyrolysis of cycloheptane (0.5-4% in Kr) was studied over 1450-2000 K and 30-120 Torr. Experiments with 1-heptene (1-4% in Kr) covered 1200-1650 K and 30-120 Torr. A newly developed chemical kinetic mechanism for pyrolysis of cycloheptane and 1-heptene is presented herein. Simulations are in very good agreement with the experimental measurements. Rate coefficients for the initial ring-opening process in cycloheptane, k 1 , and dissociation of 1-heptene, k 2 , were determined from the experiments. Both k 1 and k 2 are in falloff, and the pressure and temperature dependencies were well reproduced by theoretical calculations allowing extrapolation to conditions beyond the scope of this work. These calculations yielded the following expressions for k 1 and k 2 with the uncertainties estimated as +/- 40% and +/- 50% respectively: k 1 , infinity = 5 . 94 & times; 10 17 exp ( & minus;44 T, 521 ) s & minus;1 and k 2 , infinity = 8 . 86 & times; 10 16 exp ( & minus;35 , 887 T ) s & minus;1 . The results of this study indicate that cycloheptane dissociates similarly to cyclopentane and cyclohexane, i.e. ring-opening via C -C scission to a diradical that rapidly isomerizes to a conjugate 1-alkene. The secondary chemistry is dominated by the dissociation products of the 1-alkenes i.e. allyl and n-alkyl radicals. Furthermore, rates of dissociation of the cycloalkanes are size dependent and k cyclopentane << k cyclohexane < k cycloheptane . (c) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Chemical kinetics↗

NASA NTRS2001

Quenching of Particle-Gas Combustible Mixtures Using Electric Particulate Suspension (EPS) and Dispersion Methods

A cooperative study is being carried out between Iowa State University and McGill University. The new study concerns wall and particle quenching effects in particle-gas mixtures. The primary objective is to measure and interpret flame quenching distances, flammability limits, and burning velocities in particulate suspensions. A secondary objective is to measure particle slip velocities and particle velocity distribution as these influence flame propagation. Two suspension techniques will be utilized and compared: (1) electric particle suspension/EPS; and (2) flow dispersion. Microgravity tests will permit testing of larger particles and higher and more uniform dust concentrations than is possible in normal gravity.

Colver, Gerald M.↗

NASA NTRS1996

CFD Study of Turbo-Ramjet Interactions in Hypersonic Airbreathing Propulsion System

Advanced airbreathing propulsion systems used in Mach 4-6 mission scenarios, usually involve turbo-ramjet configurations. As the engines transition from turbojet to ramjet, there is an operational envelope where both engines operate simultaneously. In the first phase of our study, an over/under nozzle configuration was analyzed. The two plumes from the turbojet and ramjet interact at the end of a common 2-D cowl, where they both reach an approximate Mach 3.0 condition and then jointly expand to Mach 3.6 at the common nozzle exit plane. For the problem analyzed, the turbojet engine operates at a higher nozzle pressure ratio than the ramjet, causes the turbojet plume overpowers the ramjet plume, deflecting it approximately 12 degrees downward and in turn the turbojet plume is deflected 6 degrees upward. In the process, shocks were formed at the deflections and a shear layer formed at the confluence of the two jets. This particular case was experimentally tested and the data were used to compare with a computational fluid dynamics (CFD) study using the PARC2D code. The CFD results were in good agreement with both static pressure distributions on the cowl separator and on nozzle walls. The thrust coefficients were also in reasonable agreement. In addition, inviscid relationships were developed around the confluence point, where the two exhaust jets meet, and these results compared favorably with the CFD results. In the second phase of our study, a 3-D CFD solution was generated to compare with the 2-D solution. The major difference between the 2-D and 3-D solutions was the interaction of the shock waves, generated by the plume interactions, on the sidewall. When a shock wave interacts with a sidewall and sidewall boundary layer, it is called a glancing shock sidewall interaction. These interactions entrain boundary layer flow down the shockline into a vortical flow pattern. The 3-D plots show the streamlines being entrained down the shockline. The pressure of the flow also decreases slightly as the sidewall is approached. Other difference between the 2-D and 3-D solutions were a lowering of the nozzle thrust coefficient value from 0.9850 (2-D) to 0.9807 (3-D), where the experimental value was 0.9790. In the third phase of our study, a different turbo-ramjet configuration was analyzed. The confluence of a supersonic turbojet and a subsonic ramjet in the turbine based combined-cycle (TBCC) propulsion system was studied by a 2-D CFD code. In the analysis, Mach 1.4 primary turbojet was mixed with the subsonic ramjet secondary flow in an ejector mode operation. Reasonable agreements were obtained with the supplied I-D TBCC solutions. For low downstream backpressure, the Fabri choke condition (Break-Point condition) was observed in the secondary flow within mixing zone. For sufficient high downstream backpressure, the Fabri choke no longer exist, the ramjet flow was reduced and the ejector flow became backpressure dependent. Highly non-uniform flow at ejector exit were observed, indicated that for smooth downstream combustion, the mixing of the two streams probably required some physical devices.

Chang, Ing↗

DOE OSTI2022

Computational Methodology to Simulate Pyrometallurgical Processes in a Secondary Lead Furnace

Pyrometallurgical recovery of nonferrous metals involves a combination of thermally intensive transformations during exothermic gas-phase reactions, endothermic decomposition of solid charge, and melting of simpler solids. In the recovery of secondary lead, simultaneous thermal effects in a reverberatory-style furnace cause a melt pool to accumulate at the bottom, with lighter solids (slag) floating above and gaseous products from decomposition of the charge diffusing through the gas–slag interface. Species from oxy-fuel combustion of natural gas, species profiles from smelting reactions, and the formation of a melt pool consisting primarily of lead are simulated via a time-averaged formulation. Predictions of outflow are compared with preset inflow profiles to ensure conservation of mass. Thermal profiles for solid, liquid, and gas phases are presented by species. A novel method is implemented to model the latent heat of fusion using a heterogeneous chemical reaction. The simulation is conducted in Simcenter STAR-CCM+ v. 16.02.009-R8.

Rao, Vivek↗

NASA NTRS2015

Integrated Physics-based Modeling and Experiments for Improved Prediction of Combustion Dynamics in Low-Emission Systems

Concurrent simulation and experiment was undertaken to assess the ability of a hybrid RANS-LES model to predict combustion dynamics in a single-element lean direct-inject (LDI) combustor showing self-excited instabilities. High frequency pressure modes produced by Fourier and modal decomposition analysis were compared quantitatively, and trends with equivalence ratio and inlet temperature were compared qualitatively. High frequency OH PLIF and PIV measurements were also taken. Submodels for chemical kinetics and primary and secondary atomization were also tested against the measured behavior. For a point-wise comparison, the amplitudes matched within a factor of two. The dependence on equivalence ratio was matched. Preliminary results from simulation using an 18-reaction kinetics model indicated instability amplitudes closer to measurement. Analysis of the simulations suggested a band of modes around 1400 Hz were due to a vortex bubble breakdown and a band of modes around 6 kHz were due to a precessing vortex core hydrodynamic instability. The primary needs are directly coupled and validated ab initio models of the atomizer free surface flow and the primary atomization processes, and more detailed study of the coupling between the 3D swirling flow and the local thermoacoustics in the diverging venturi section.

combustion↗

DOE OSTI2023

A Theoretical Study of NH 2 Radical Reactions with Propane and Its Kinetic Implications in NH 3 -Propane Blends’ Oxidation

The reaction of NH 2 radicals with C 3 H 8 is crucial for understanding the combustion behavior of NH 3 /C 3 H 8 blends. In this study, we investigated the temperature dependence of the rate coefficients for the hydrogen abstraction reactions of C 3 H 8 by NH 2 radicals using high-level theoretical approaches. The potential energy surface was constructed at the CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level of theory, and the rate coefficients were computed using conventional transition state theory, incorporating the corrections for quantum tunneling and hindered internal rotors (HIR). The computed rate coefficients showed a strong curvature in the Arrhenius behavior, capturing the experimental literature data well at low temperatures. However, at T > 1500 K, the theory severely overpredicted the experimental data. The available theoretical studies did not align with the experiment at high temperatures, and the possible reasons for this discrepancy are discussed. At 300 K, the reaction of NH 2 with C 3 H 8 predominantly occurs at the secondary C-H site, which accounts for approximately 95% of the total reaction flux. However, the hydrogen abstraction reaction at the primary C-H site becomes the dominant reaction above 1700 K. A composite kinetic model was built, which incorporated the computed rate coefficients for NH 2 + C 3 H 8 reactions. The importance of NH 2 + C 3 H 8 reactions in predicting the combustion behavior of NH 3 /C 3 H 8 blends was demonstrated by kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗