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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Chemical reacting flows

Future aerospace propulsion concepts involve the combustion of liquid or gaseous fuels in a highly turbulent internal airstream. Accurate predictive computer codes which can simulate the fluid mechanics, chemistry, and turbulence-combustion interaction of these chemical reacting flows will be a new tool that is needed in the design of these future propulsion concepts. Experimental and code development research is being performed at LeRC to better understand chemical reacting flows with the long-term goal of establishing these reliable computer codes. Our approach to understand chemical reacting flows is to look at separate, more simple parts of this complex phenomenon as well as to study the full turbulent reacting flow process. As a result, we are engaged in research on the fluid mechanics associated with chemical reacting flows. We are also studying the chemistry of fuel-air combustion. Finally, we are investigating the phenomenon of turbulence-combustion interaction. Research, both experimental and analytical, is highlighted in each of these three major areas.

Mularz, Edward J.↗
NASA NTRS2015

Unsteady Three-Dimensional Simulation of a Shear Coaxial GO2/GH2 Rocket Injector with RANS and Hybrid-RAN-LES/DES Using Flamelet Models

Historically, the analysis and design of liquid rocket engines (LREs) has relied on full‐scale testing and one‐dimensional empirical tools. The testing is extremely expensive and the one‐dimensional tools are not designed to capture the highly complex, and multi‐dimensional features that are inherent to LREs. Recent advances in computational fluid dynamics (CFD) tools have made it possible to predict liquid rocket engine performance, stability, to assess the effect of complex flow features, and to evaluate injector‐driven thermal environments, to mitigate the cost of testing. Extensive efforts to verify and validate these CFD tools have been conducted, to provide confidence for using them during the design cycle. Previous validation efforts have documented comparisons of predicted heat flux thermal environments with test data for a single element gaseous oxygen (GO2) and gaseous hydrogen (GH2) injector. The most notable validation effort was a comprehensive validation effort conducted by Tucker et al. [1], in which a number of different groups modeled a GO2/GH2 single element configuration by Pal et al [2]. The tools used for this validation comparison employed a range of algorithms, from both steady and unsteady Reynolds Averaged Navier‐Stokes (U/RANS) calculations, large‐eddy simulations (LES), detached eddy simulations (DES), and various combinations. A more recent effort by Thakur et al. [3] focused on using a state‐of‐the‐art CFD simulation tool, Loci/STREAM, on a two‐dimensional grid. Loci/STREAM was chosen because it has a unique, very efficient flamelet parameterization of combustion reactions that are too computationally expensive to simulate with conventional finite‐rate chemistry calculations. The current effort focuses on further advancement of validation efforts, again using the Loci/STREAM tool with the flamelet parameterization, but this time with a three‐dimensional grid. Comparisons to the Pal et al. heat flux data will be made for both RANS and Hybrid RANSLES/ Detached Eddy simulations (DES). Computation costs will be reported, along with comparison of accuracy and cost to much less expensive two‐dimensional RANS simulations of the same geometry.

Westra, Doug G.↗
NASA NTRS2012

Effect of Surface Nonequilibrium Thermochemistry in Simulation of Carbon Based Ablators

This study demonstrates that coupling of a material thermal response code and a flow solver using finite-rate gas/surface interaction model provides time-accurate solutions for multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal Response and Ablation Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas momentum conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of gas/surface interaction chemistry between air and carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was a Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Chen, Yih-Kang↗
NASA NTRS1988

The development of flux-split algorithms for flows with non-equilibrium thermodynamics and chemical reactions

A finite-volume method for the numerical computation of flows with nonequilibrium thermodynamics and chemistry is presented. A thermodynamic model is described which simplifies the coupling between the chemistry and thermodynamics and also results in the retention of the homogeneity property of the Euler equations (including all the species continuity and vibrational energy conservation equations). Flux-splitting procedures are developed for the fully coupled equations involving fluid dynamics, chemical production and thermodynamic relaxation processes. New forms of flux-vector split and flux-difference split algorithms are embodied in a fully coupled, implicit, large-block structure, including all the species conservation and energy production equations. Several numerical examples are presented, including high-temperature shock tube and nozzle flows. The methodology is compared to other existing techniques, including spectral and central-differenced procedures, and favorable comparisons are shown regarding accuracy, shock-capturing and convergence rates.

Grossman, B.↗
NASA NTRS1990

Numerical investigations in three-dimensional internal flows

The application of the SCRAM2D code to investigating the flow fields that might be expected to occur in a representative Mach 10, two dimensional (ramp-compression) inlet is described. This Mach number allows the use of existing Navier-Stokes codes without the additional complexity of air chemistry and the associated large increases in computational time required to achieve numerical simulations of such flow fields. The CFD simulation consists of a two-dimensional inlet geometry that has an overall geometric turning of 36 degrees. The cowl for this inlet is assumed to be aligned with the oncoming freestream flow, turning the ramp flow field back parallel to the freestream, thus producing the overall 36 degree turning angle. The primary subject is the cowl shock wave-ramp boundary layer interaction effects. The results of numerical simulations carried out at the design Mach number of 10 and two other off-design Mach numbers, 7.2 and 5.0 are described.

Rose, William C.↗
NASA NTRS1996

Progress Toward an Efficient and General CFD Tool for Propulsion Design/Analysis

The simulation of propulsive flows inherently involves chemical activity. Recent years have seen substantial strides made in the development of numerical schemes for reacting flowfields, in particular those involving finite-rate chemistry. However, finite-rate calculations are computationally intensive and require knowledge of the actual kinetics, which are not always known with sufficient accuracy. Alternatively, flow simulations based on the assumption of local chemical equilibrium are capable of obtaining physically reasonable results at far less computational cost. The present study summarizes the development of efficient numerical techniques for the simulation of flows in local chemical equilibrium, whereby a 'Black Box' chemical equilibrium solver is coupled to the usual gasdynamic equations. The generalization of the methods enables the modelling of any arbitrary mixture of thermally perfect gases, including air, combustion mixtures and plasmas. As demonstration of the potential of the methodologies, several solutions, involving reacting and perfect gas flows, will be presented. Included is a preliminary simulation of the SSME startup transient. Future enhancements to the proposed techniques will be discussed, including more efficient finite-rate and hybrid (partial equilibrium) schemes. The algorithms that have been developed and are being optimized provide for an efficient and general tool for the design and analysis of propulsion systems.

Cox, C. F.↗
NASA NTRS2001

Quantitative Species Measurements in Microgravity Combustion Flames

Flame-vortex interactions are canonical configurations that can be used to study the underlying processes occurring in complicated turbulent reacting flows. The elegant simplicity of the flame-vortex interaction permits the study of these complex interactions under relatively controllable experimental configurations, in contrast to direct measurements in turbulent flames. The ability to measure and model the fundamental phenomena that occur in a turbulent flame, but with time and spatial scales which are amenable to our diagnostics, permits significant improvements in the understanding of turbulent combustion under both normal and reduced gravity conditions. In this paper, we report absolute mole fraction measurements of methane in a reacting vortex ring. These microgravity experiments are performed in the 2.2-sec drop tower at NASA Glenn Research Center. In collaboration with Drs. Chen and Dahm at the University of Michigan, measured methane absorbances are incorporated into a new model from which the temperature and concentrations of all major gases in the flame can be determined at all positions and times in the development of the vortex ring. This is the first demonstration of the ITAC (Iterative Temperature with Assumed Chemistry) approach, and the results of these computations and analyses are presented in a companion paper by Dahm and Chen at this Workshop. We believe that the ITAC approach will become a powerful tool in understanding a wide variety of combustion flames under both equilibrium and non-equilibrium conditions.

Silver, Joel A.↗
NASA NTRS2003

Flame-Vortex Studies to Quantify Markstein Numbers Needed to Model Flame Extinction Limits

This has quantified a database of Markstein numbers for unsteady flames; future work will quantify a database of flame extinction limits for unsteady conditions. Unsteady extinction limits have not been documented previously; both a stretch rate and a residence time must be measured, since extinction requires that the stretch rate be sufficiently large for a sufficiently long residence time. Ma was measured for an inwardly-propagating flame (IPF) that is negatively-stretched under microgravity conditions. Computations also were performed using RUN-1DL to explain the measurements. The Markstein number of an inwardly-propagating flame, for both the microgravity experiment and the computations, is significantly larger than that of an outwardy-propagating flame. The computed profiles of the various species within the flame suggest reasons. Computed hydrogen concentrations build up ahead of the IPF but not the OPF. Understanding was gained by running the computations for both simplified and full-chemistry conditions. Numerical Simulations. To explain the experimental findings, numerical simulations of both inwardly and outwardly propagating spherical flames (with complex chemistry) were generated using the RUN-1DL code, which includes 16 species and 46 reactions.

Driscoll, James F.↗
NASA NTRS2003

A Role of the Reaction Kernel in Propagation and Stabilization of Edge Diffusion Flames of C1-C3 Hydrocarbons

Diffusion flame stabilization is of essential importance in both Earth-bound combustion systems and spacecraft fire safety. Local extinction, re-ignition, and propagation processes may occur as a result of interactions between the flame zone and vortices or fire-extinguishing agents. By using a computational fluid dynamics code with a detailed chemistry model for methane combustion, the authors have revealed the chemical kinetic structure of the stabilizing region of both jet and flat-plate diffusion flames, predicted the flame stability limit, and proposed diffusion flame attachment and detachment mechanisms in normal and microgravity. Because of the unique geometry of the edge of diffusion flames, radical back-diffusion against the oxygen-rich entrainment dramatically enhanced chain reactions, thus forming a peak reactivity spot, i.e., reaction kernel, responsible for flame holding. The new results have been obtained for the edge diffusion flame propagation and attached flame structure using various C1-C3 hydrocarbons.

Takahashi, Fumiaki↗
NASA NTRS2005

Gears Based on Carbon Nanotubes

Gears based on carbon nanotubes (see figure) have been proposed as components of an emerging generation of molecular- scale machines and sensors. In comparison with previously proposed nanogears based on diamondoid and fullerene molecules, the nanotube-based gears would have simpler structures and are more likely to be realizable by practical fabrication processes. The impetus for the practical development of carbon-nanotube- based gears arises, in part, from rapid recent progress in the fabrication of carbon nanotubes with prescribed diameters, lengths, chiralities, and numbers of concentric shells. The shafts of the proposed gears would be made from multiwalled carbon nanotubes. The gear teeth would be rigid molecules (typically, benzyne molecules), bonded to the nanotube shafts at atomically precise positions. For fabrication, it may be possible to position the molecular teeth by use of scanning tunneling microscopy (STM) or other related techniques. The capability to position individual organic molecules at room temperature by use of an STM tip has already been demonstrated. Routes to the chemical synthesis of carbon-nanotube-based gears are also under investigation. Chemical and physical aspects of the synthesis of molecular scale gears based on carbon nanotubes and related molecules, and dynamical properties of nanotube- based gears, have been investigated by computational simulations using established methods of quantum chemistry and molecular dynamics. Several particularly interesting and useful conclusions have been drawn from the dynamical simulations performed thus far: The forces acting on the gears would be more sensitive to local molecular motions than to gross mechanical motions of the overall gears. Although no breakage of teeth or of chemical bonds is expected at temperatures up to at least 3,000 K, the gears would not work well at temperatures above a critical range from about 600 to about 1,000 K. Gear temperature could probably be controlled by use of coolant gases. For a given application, the gears would work well at temperatures below the critical range, provided that the rotational energy was less than the energy required to tilt the teeth through an angle of 20 . The predominant mechanism of gear failure would be slippage caused by tilting of teeth. Gears would resume functioning if the slipping gears were decelerated sufficiently.

Jaffe, Richard↗
NASA NTRS2016

CFD Based Design of a Filming Injector for N+3 Combustors

An effort was undertaken to perform CFD analysis of fluid flow in Lean-Direct Injection (LDI) combustors with axial swirl-venturi elements for next-generation LDI-3 combustor design. The National Combustion Code (NCC) was used to perform non-reacting and two-phase reacting flow computations for a newly-designed pre-filming type fuel injector LDI-3 injector, in a single-injector and a five-injector array configuration. All computations were performed with a consistent approach of mesh-optimization, spray-modeling, ignition and kinetics-modeling. Computational predictions of the aerodynamics of the single-injector were used to arrive at an optimized main-injector design that meets effective area and fuel-air mixing criteria. Emissions (EINOx) characteristics were predicted for a medium-power engine cycle condition, and will be compared with data when it is made available from experimental measurements. The use of a PDF-like turbulence-chemistry interaction model with NCC's Time-Filtered Navier-Stokes (TFNS) solver is shown to produce a significant impact on the CFD results, when compared with a laminar-chemistry TFNS approach for the five-injector computations.

combustion chambers↗
NASA NTRS2004

Fire Suppression in Low Gravity Using a Cup Burner

Longer duration missions to the moon, to Mars, and on the International Space Station increase the likelihood of accidental fires. The goal of the present investigation is to: (1) understand the physical and chemical processes of fire suppression in various gravity and O2 levels simulating spacecraft, Mars, and moon missions; (2) provide rigorous testing of numerical models, which include detailed combustion-suppression chemistry and radiation sub-models; and (3) provide basic research results useful for advances in space fire safety technology, including new fire-extinguishing agents and approaches.The structure and extinguishment of enclosed, laminar, methane-air co-flow diffusion flames formed on a cup burner have been studied experimentally and numerically using various fire-extinguishing agents (CO2, N2, He, Ar, CF3H, and Fe(CO)5). The experiments involve both 1g laboratory testing and low-g testing (in drop towers and the KC-135 aircraft). The computation uses a direct numerical simulation with detailed chemistry and radiative heat-loss models. An agent was introduced into a low-speed coflowing oxidizing stream until extinguishment occurred under a fixed minimal fuel velocity, and thus, the extinguishing agent concentrations were determined. The extinguishment of cup-burner flames, which resemble real fires, occurred via a blowoff process (in which the flame base drifted downstream) rather than the global extinction phenomenon typical of counterflow diffusion flames. The computation revealed that the peak reactivity spot (the reaction kernel) formed in the flame base was responsible for attachment and blowoff of the trailing diffusion flame. Furthermore, the buoyancy-induced flame flickering in 1g and thermal and transport properties of the agents affected the flame extinguishment limits.

Takahashi, Fumiaki↗
NASA NTRS2004

Fire Suppression in Low Gravity Using a Cup Burner

Longer duration missions to the moon, to Mars, and on the International Space Station increase the likelihood of accidental fires. The goal of the present investigation is to: (1) understand the physical and chemical processes of fire suppression in various gravity and O2 levels simulating spacecraft, Mars, and moon missions; (2) provide rigorous testing of numerical models, which include detailed combustion suppression chemistry and radiation sub-models; and (3) provide basic research results useful for advances in space fire safety technology, including new fire-extinguishing agents and approaches. The structure and extinguishment of enclosed, laminar, methane-air co-flow diffusion flames formed on a cup burner have been studied experimentally and numerically using various fire-extinguishing agents (CO2, N2, He, Ar, CF3H, and Fe(CO)5). The experiments involve both 1g laboratory testing and low-g testing (in drop towers and the KC-135 aircraft). The computation uses a direct numerical simulation with detailed chemistry and radiative heat-loss models. An agent was introduced into a low-speed coflowing oxidizing stream until extinguishment occurred under a fixed minimal fuel velocity, and thus, the extinguishing agent concentrations were determined. The extinguishment of cup-burner flames, which resemble real fires, occurred via a blowoff process (in which the flame base drifted downstream) rather than the global extinction phenomenon typical of counterflow diffusion flames. The computation revealed that the peak reactivity spot (the reaction kernel) formed in the flame base was responsible for attachment and blowoff of the trailing diffusion flame. Furthermore, the buoyancy-induced flame flickering in 1g and thermal and transport properties of the agents affected the flame extinguishment limits.

Takahashi, Fumiaki↗
NASA NTRS2020

The Production and Potential Detection of Hexamethylenetetramine-Methanol in Space

Numerous laboratory studies of astrophysical ice analogues have shown that their exposure to ionizing radiation leads to the production of large numbers of new, more complex compounds, many of which are of astrobiological interest. We show here that the irradiation of astrophysical ice analogues containing H2O, CH3OH, CO, and NH3 yields quantities of hexamethylenetetramine-methanol (hereafter HMT-methanol; C7N4H14O) that are easily detectible in the resulting organic residues. This molecule differs from simple HMT, which is known to be abundant in similar ice photolysis residues, by the replacement of a peripheral H atom with a CH2OH group. As with HMT, HMT-methanol is likely to be an amino acid precursor. HMT has tetrahedral (T(d)) symmetry, whereas HMT-methanol has C1 symmetry. We report the computed expected infrared spectra for HMT and HMT-methanol obtained using ab initio quantum chemistry methods and show that there is a good match between the observed and computed spectra for regular HMT. Since HMT-methanol lacks the high symmetry of HMT, it produces rotational transitions that could be observed at longer wavelengths, although establishing the exact positions of these transitions may be challenging. It is likely that HMT-methanol represents an abundant member of a larger family of functionalized HMT molecules that may be present in cold astrophysical environments.

Materese, Christopher K.↗
NASA NTRSDate not supplied

Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.

Quantum Computing↗
NASA NTRS2004

Suppression Characteristics of Cup-Burner Flames in Low Gravity

The structure and suppression of laminar methane-air co-flow diffusion flames formed on a cup burner have been studied experimentally and numerically using physically acting fire-extinguishing agents (CO2, N2, He, and Ar) in normal earth (lg) and zero gravity (0g). The computation uses a direct numerical simulation with detailed chemistry and radiative heat-loss models. An initial observation of the flame without agent was also made at the NASA Glenn 2.2-Second Drop Tower. An agent was introduced into a low-speed coflowing oxidizing stream by gradually replacing the air until extinguishment occurred under a fixed minimal fuel velocity. The suppression of cup-burner flames, which resemble real fires, occurred via a blowoff process (in which the flame base drifted downstream) rather than the global extinction phenomenon typical of counterflow diffusion flames. The computation revealed that the peak reactivity spot (the reaction kernel) formed in the flame base was responsible for attachment and blowoff phenomena of the trailing diffusion flame. The thermal and transport properties of the agents affected the flame extinguishment limits.

Takahashi, Fumiaki↗
NASA NTRS2012

Axisymmetric Plume Simulations with NASA's DSMC Analysis Code

A comparison of axisymmetric Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) results to analytic and Computational Fluid Dynamics (CFD) solutions in the near continuum regime and to 3D DAC solutions in the rarefied regime for expansion plumes into a vacuum is performed to investigate the validity of the newest DAC axisymmetric implementation. This new implementation, based on the standard DSMC axisymmetric approach where the representative molecules are allowed to move in all three dimensions but are rotated back to the plane of symmetry by the end of the move step, has been fully integrated into the 3D-based DAC code and therefore retains all of DAC s features, such as being able to compute flow over complex geometries and to model chemistry. Axisymmetric DAC results for a spherically symmetric isentropic expansion are in very good agreement with a source flow analytic solution in the continuum regime and show departure from equilibrium downstream of the estimated breakdown location. Axisymmetric density contours also compare favorably against CFD results for the R1E thruster while temperature contours depart from equilibrium very rapidly away from the estimated breakdown surface. Finally, axisymmetric and 3D DAC results are in very good agreement over the entire plume region and, as expected, this new axisymmetric implementation shows a significant reduction in computer resources required to achieve accurate simulations for this problem over the 3D simulations.

Stewart, B. D.↗