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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Computational Flame Diagnostics for Direct Numerical Simulations with Detailed Chemistry of Transportation Fuels

The goal of the proposed research is to create computational flame diagnostics (CFLD) that are rigorous numerical algorithms for systematic detection of critical flame features, such as ignition, extinction, and premixed and non-premixed flamelets, and to understand the underlying physicochemical processes controlling limit flame phenomena, flame stabilization, turbulence-chemistry interactions and pollutant emissions etc. The goal has been accomplished through an integrated effort on mechanism reduction, direct numerical simulations (DNS) of flames at engine conditions and a variety of turbulent flames with transport fuels, computational diagnostics, turbulence modeling, and DNS data mining and data reduction. The computational diagnostics are primarily based on the chemical explosive mode analysis (CEMA) and a recently developed bifurcation analysis using datasets from first-principle simulations of 0-D reactors, 1-D laminar flames, and 2-D and 3-D DNS (collaboration with J.H. Chen and S. Som at Argonne, and C.S. Yoo at UNIST). Non-stiff reduced mechanisms for transportation fuels amenable for 3-D DNS are developed through graph-based methods and timescale analysis. The flame structures, stabilization mechanisms, local ignition and extinction etc., and the rate controlling chemical processes are unambiguously identified through CFLD. CEMA is further employed to segment complex turbulent flames based on the critical flame features, such as premixed reaction fronts, and to enable zone-adaptive turbulent combustion modeling.

42 ENGINEERING↗
NASA NTRS1994

Quasi-biennial oscillations of ozone and diabatic circulation in the equatorial stratosphere

The quasi-biennial oscillation (QBO) in ozone in the equatorial stratosphere is obtained by analyzing the Stratospheric Aerosol and Gas Experiment (SAGE) data from 1984 to 1989. The phase of the ozone QBO in the lower stratosphere is found to precede the zonal wind QBO by several months as opposed to the theoretically expected in-phase relationship between the two. A mechanistic model is developed to explore possible reasons for this disagreement. The model is capable of simulating the actual time evolution of the ozone QBO by introducing the observed zonal wind profile as input. The modeled results confirm the conventional view that the ozone QBO is generated by the vertical ozone advection that is driven to maintain the temperature structure against radiative damping. However, a series of experiments emphasizes the importance of the feedback of the ozone QBO to the diabatic heating through the absorption of solar radiation. Due to this effect, the phase of the ozone QBO shifts up to a quarter cycle ahead and approaches that of the temperature QBO. Because of this inphase relationship, the feedback of the ozone QBO to the diabatic heating acts to compensate for the radiative damping of the temperature structure, thus reducing the magnitude of the induced diabatic circulation. Because the reduction of the magnitude of the vertical motion facilitates downward transport of easterly momentum by the mean flow, this feedback process can help to resolve the insufficiency of the easterly momentum in driving the dynamical QBO in general circulation models (GCMs). It should be emphasized that more sophisticated models that allow for full interaction between the chemical species and radiative and dynamical processes should be developed to improve our understanding of both dynamical and ozone QBOs.

Hasebe, Fumio↗
DOE OSTI2016

Rotational band structure in Mg 32

There is significant evidence supporting the existence of deformed ground states within the neutron-rich N ≈ 20 neon, sodium, and magnesium isotopes that make up what is commonly called the “island of inversion.” However, the rotational band structures, which are a characteristic fingerprint of a rigid nonspherical shape, have yet to be observed. Here, in this work, we report on a measurement and analysis of the yrast (lowest lying) rotational band in 32 Mg up to spin I = 6 + produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ-ray tracking detector array, GRETINA (γ-ray energy tracking in-beam nuclear array). Large-scale shell-model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Finally, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked-shell-model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Carbonate formation in salt dome cap rocks by microbial anaerobic oxidation of methane

Major hydrocarbon accumulations occur in traps associated with salt domes. Whereas some of these hydrocarbons remain to be extracted for economic use, significant amounts have degraded in the subsurface, yielding mineral precipitates as byproducts. Salt domes of the Gulf of Mexico Basin typically exhibit extensive deposits of carbonate that form as cap rock atop salt structures. Despite previous efforts to model cap rock formation, the details of subsurface reactions (including the role of microorganisms) remain largely unknown. Here we show that cap rock mineral precipitation occurred via closed-system sulfate reduction, as indicated by new sulfur isotope data. 13 C-depleted carbonate carbon isotope compositions and low clumped isotope-derived carbonate formation temperatures indicate that microbial, sulfate-dependent, anaerobic oxidation of methane (AOM) contributed to carbonate formation. These findings suggest that AOM serves as an unrecognized methane sink that reduces methane emissions in salt dome settings perhaps associated with an extensive, deep subsurface biosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field

Molecular polarization at aqueous interfaces involves fast degrees of freedom that are often averaged-out in atomistic-modeling approaches. The resulting effective interactions depend on a specific environment, making explicit account of molecular polarizability particularly important in solutions with pronounced anisotropic perturbations, including solid/liquid interfaces and external fields. Our work concerns polarizability effects in nanoscale confinements under electric field, open to an unperturbed bulk environment. We model aqueous molecules and ions in hydrophobic pores using the Gaussian-charge-on-spring BK3-AH representation. This involves nontrivial methodology developments in expanded ensemble Monte Carlo simulations for open systems with long-ranged multibody interactions and necessitates further improvements for efficient modeling of polarizable ions. Structural differences between fixed-charge and polarizable models were captured in molecular dynamics simulations for a set of closed systems. Our open ensemble results with the BK3 model in neat-aqueous systems capture the ∼10% reduction of molecular dipoles within the surface layer near the hydrophobic pore walls in analogy to reported quantum mechanical calculations at water/vapor interfaces. The polarizability affects the interfacial dielectric behavior and weakens the electric-field dependence of water absorption at pragmatically relevant porosities. We observe moderate changes in thermodynamic properties and atom and charged-site spatial distributions; the Gaussian distribution of mobile charges on water and ions in the polarizable model shifts the density amplitudes and blurs the charge-layering effects associated with increased ion absorption. The use of polarizable force field indicates an enhanced response of interfacial ion distributions to applied electric field, a feature potentially important for in silico modeling of electric double layer capacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Predicting Large Deflections of Multiplate Fuel Elements Using a Monolithic FSI Approach

As part of the Global Threat Reduction Initiative, the Oak Ridge National Laboratory is evaluating conversion of fuel for the High Flux Isotope Reactor (HFIR) from high-enriched uranium to low-enriched uranium. Currently, multiphysics simulations that model fluid-structure interaction phenomena are being performed to ensure the safety of the reactor with the new fuel type. A monolithic solver that fully couples fluid and structural dynamics is used to model deflections in the new design. A classical experiment is chosen to validate the capabilities of the current solver and the method. Here, a single-plate simulation with various boundary conditions as well as a five-plate simulation are presented. Finally, use of the monolithic solver provides stable solutions for the large deflections and the tight coupling of the fluid and structure and the maximum deflections are captured accurately.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Synergistic Coating-Alloy Development for Harsh Environments

The primary objective of the work was to demonstrate model alloy-coating combinations with: A. Improved oxidation resistance with a barrier coating by at least 2x vs. uncoated alloy; B. Uniform coating on a greater than 100:1 aspect ratio structure; and C. Expected reduction of lifecycle cost of a component of >25% based on customer inputs. All three objectives have been achieved.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Approach to large space structure control system design using traditional tools

This paper illustrates how traditional analysis and design tools can be successfully applied, with insights derived from recent research on control-structure interaction, to preliminary control system design for a large space structure such as the Space Station Freedom. The control system regulates attitude during construction, normal on-orbit operation, reboost, and docking using control-moment gyros and thrusters. The tools include finite-element modeling, model reduction based on modal truncation, single-input/single-output Bode plot design, position and rate feedback, roll-off and phase filter, and simulation. The resulting system is characterized by simple architecture and moderate bandwidth. The large configuration changes during the construction period are handled by gain scheduling.

Chu, P. Y.↗
NASA NTRS2005

Finite Element Analysis and Test Correlation of a 10-Meter Inflation-Deployed Solar Sail

Under the direction of the NASA In-Space Propulsion Technology Office, the team of L Garde, NASA Jet Propulsion Laboratory, Ball Aerospace, and NASA Langley Research Center has been developing a scalable solar sail configuration to address NASA's future space propulsion needs. Prior to a flight experiment of a full-scale solar sail, a comprehensive phased test plan is currently being implemented to advance the technology readiness level of the solar sail design. These tests consist of solar sail component, subsystem, and sub-scale system ground tests that simulate the vacuum and thermal conditions of the space environment. Recently, two solar sail test articles, a 7.4-m beam assembly subsystem test article and a 10-m four-quadrant solar sail system test article, were tested in vacuum conditions with a gravity-offload system to mitigate the effects of gravity. This paper presents the structural analyses simulating the ground tests and the correlation of the analyses with the test results. For programmatic risk reduction, a two-prong analysis approach was undertaken in which two separate teams independently developed computational models of the solar sail test articles using the finite element analysis software packages: NEiNastran and ABAQUS. This paper compares the pre-test and post-test analysis predictions from both software packages with the test data including load-deflection curves from static load tests, and vibration frequencies and mode shapes from vibration tests. The analysis predictions were in reasonable agreement with the test data. Factors that precluded better correlation of the analyses and the tests were uncertainties in the material properties, test conditions, and modeling assumptions used in the analyses.

Sleight, David W.↗
NASA NTRS2016

Comparison of Curvilinear Stiffeners and Tow Steered Composites for Aeroelastic Tailoring of Transports

A series of aeroelastic optimization problems are solved on a high aspect ratio wingbox of the Common Research Model, in an effort to minimize structural mass under coupled stress, buckling, and flutter constraints. Two technologies are of particular interest: tow steered composite laminate skins and curvilinear stiffeners. Both methods are found to afford feasible reductions in mass over their non-curvilinear structural counterparts, through both distinct and shared mechanisms for passively controlling aeroelastic performance. Some degree of diminishing returns are seen when curvilinear stiffeners and curvilinear fiber tow paths are used simultaneously.

Stanford, Bret K.↗
NASA NTRS2021

A Weakening Compton Hump and Soft X-ray Excess Detected in the Seyfert-1 Galaxy MCG –02–58–22

We have carried out an extensive X-ray spectral study of the bare Seyfert-1 galaxy MCG –02–58–22to ascertain the nature of the X-ray reprocessing media, using observations from Suzaku(2009) and simultaneous observations from XMM-Newton and NuSTAR(2016) . The most significant results of our investigation are: 1. The primary X-ray emission from the corona is constant in these observations, both in terms of the power law slope (Γ = 1.80) and luminosity (L2−10 keV= 2.55×1044erg s−1). 2.The soft excess flux decreased by a factor of two in 2016, the Compton hump weakened/vanished in2016, and the narrow FeKαemission line became marginally broad (σ= 0.35±0.08 keV) and its flux doubled in 2016. 3. From physical model fits we find that the normalization of the narrow component of the FeKαline does not change in the two epochs, although the Compton hump vanishes in the same time span. Since the primary X-ray continuum does not change, we presume that any changes in there processed emission must arise due to changes in the reprocessing media. Our primary conclusions are: A. The vanishing of the Compton hump in 2016 can probably be explained by a dynamic clumpytorus which is infalling/outflowing, or by a polar torus wind. B. The torus in this AGN possibly has two structures: an equatorial toroidal disk (producing the narrow FeKαemission) and a polar component(producing the variable Compton hump), C. The reduction of the soft-excess flux by half and increase in the FeKαflux by a factor of two in the same period cannot be adequately explained by ionized disk reflection model alone.

Sibasish Laha↗
DOE OSTI2020

Raman and X-ray diffraction study of pressure-induced phase transition in synthetic Mg 2 TiO 4

Synthetic Mg 2 TiO 4 qandilite was investigated to 50 and 40.4 GPa at room temperature using Raman spectroscopy and X-ray diffraction, respectively. The Raman measurements showed that cubic Mg 2 TiO 4 spinel transforms to a high pressure tetragonal (I4 1 /amd, No.141) phase at 14.7 GPa. Owing to sluggish kinetics at room temperature, the spinel phase coexists with the tetragonal phase between 14.7 and 24.3 GPa. In the X-ray diffraction experiment, transformation of the cubic Mg 2 TiO 4 to the tetragonal structure was complete by 29.2 GPa, ~5 GPa higher than the transition pressure obtained by Raman measurements, owing to slow kinetics. The obtained isothermal bulk modulus of Mg 2 TiO 4 spinel is K T0 = 148(3) GPa when K T0 ’ = 6.6, or K T0 = 166(1) GPa when K T0 ’ is fixed at 4. The isothermal bulk modulus of the high-pressure tetragonal phase is calculated to be 209(2) GPa and V 0 = 270(2) Å 3 when K T0 ’ is fixed at 4, and the volume reduction on change from cubic to tetragonal phase is about 9%. The calculated thermal Grüneisen parameters (γ th ) of cubic and tetragonal Mg 2 TiO 4 phases are 1.01 and 0.63. Based on the radii ratio of spinel cations, a simple model is proposed to predict post-spinel structures.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Node-recording method for stiffness matrix wavefront reduction in structural analysis

Method provides approach to automatic node relabeling that is consistent with requirements of wavefront concept. Specific applications are in analysis of aircraft, building structures, radar and surveillance structures, bridges, etc., or any other structure that is studied with aid of large and complex analytical model. Minimum growth sequencing is effective, rapid, and capable of producing economies.

Levy, R.↗
DOE OSTI2015

The comprehensive study and the reduction of contact resistivity on the n-InGaAs M-I-S contact system with different inserted insulators

Five different kinds of insulators including BaTiO{sub 3}, TiO{sub 2}, Al{sub 2}O{sub 3}, CdO and ZnO on the n-type InGaAs metal-insulator-semiconductor (M-I-S) ohmic contact structure are studied. The effect for the dielectric constant (ε) of inserted insulator and the conduction band offset (CBO) between an insulator and semiconductor substrate is analyzed by a unified M-I-S contact model. Based on the theoretical model and experimental data, we demonstrates that the inserted ZnO insulator with the high electron affinity and the low CBO (∼0.1 eV) to the InGaAs substrate results in ∼10 times contact resistivity reduction, even the ε of ZnO is not pretty high (∼10)

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3

Iron-sulfur clusters play important roles in biology as parts of electron transfer chains and catalytic cofactors. Here, we report a detailed computational analysis of a structural model of the simplest natural iron-sulfur cluster of rubredoxin and its cationic counterparts. Specifically, we report results for the ground and low-lying electronically excited states of the complex [Fe(SCH3)4]2-/1-/2+/3+, using Multi-Reference (CASSCF, MRCISD), and Coupled Cluster [CCSD(T)] methodology in order to provide accurate adiabatic reduction energies, dissociation energies and insights into the bonding analysis. The nature of the Fe-S chemical bond and the magnitude of the ionization potentials in the anionic and cationic [Fe(SCH3)4] complexes offer a physical rationale for the relative stabilization, structure and speciation of these complexes. Anionic and cationic complexes present different types of chemical bonds: prevalently ionic in [Fe(SCH3)4]2-/1- complexes and covalent in [Fe(SCH3)4]2+/3+ complexes. The ionic bonds result in an energy gain for the transition [Fe(SCH3)4]2-®[Fe(SCH3)4]- (i.e., FeII®FeIII) of 1.5 eV, while the covalent bonds result in an energy loss for the transition [Fe(SCH3)4]2+®[Fe(SCH3)4]3+ of 16.6 eV, almost half of the IP of Fe2+. The ionic vs covalent bond character influences the Fe-S bond strength and length, i.e., ionic Fe-S bonds are longer than covalent ones by about 0.2 Å (for FeII) and 0.04 Å (for FeII). Finally, the average Fe-S heterolytic bond strength is 6.7 eV (FeII) and 14.6 (FeIII) eV at the RCCSD(T) level of theory.

Tzeli, Demeter↗
NASA NTRSDate not supplied

Deep Neural Network Based Unsteady Flamelet Progress Variable Approach in a Supersonic Combustor

Higher dimensional flamelet manifolds are essential in capturing the coupled effects of pressure gradients and unsteady chemical kinetics observed in supersonic combustion applications. Previous studies have validated the feasibility of using deep neural networks as an alternative to computation-ally intensive multidimensional flamelet table storage and lookup. This approach has demonstrated a significant reduction in memory footprint and enabled the use of larger dimensional tabulated manifolds for supersonic combustion in canonical problems. In this study, the Unsteady Flamelet Progress Variable (UFPV)-ANN model implemented in the VULCAN-CFD code is validated by the Burrows-Kurkov supersonic mixing/combustion configuration. The well characterized experimental problem consists of hydrogen injection into a supersonic vitiated crossflow that results in a lifted flame structure. The initial model consists of a 4-dimensional table where the independent variables Z, C, Xst, P are tabulated using an unsteady flamelet code with boundary conditions corresponding to the vitiated air conditions. The results show the development of a lifted flame structure and over-all acceptable agreement with finite-rate chemistry (FRC) simulation and the experimental data. Moreover, direct mapping between the independent variables and the flamelet table is replaced by a deep neural network for significant memory reduction. The results indicate that the UFPV-ANN approach can retrieve the same solution as the memory intensive lookup table approach.

Flamelet↗
DOE OSTI2019

Optimization of turbine design in wind farms with multiple hub heights, using exact analytic gradients and structural constraints

Wind farms are generally designed with turbines of all the same hub height. If wind farms were designed with turbines of different hub heights, wake interference between turbines could be reduced, lowering the cost of energy (COE). This paper demonstrates a method to optimize onshore wind farms with two different hub heights using exact, analytic gradients. Gradient-based optimization with exact gradients scales well with large problems and is preferable in this application over gradient-free methods. Our model consisted of the following: a version of the FLOw Redirection and Induction in Steady-State wake model that accommodated three-dimensional wakes and calculated annual energy production, a wind farm cost model, and a tower structural model, which provided constraints during optimization. Structural constraints were important to keep tower heights realistic and account for additional mass required from taller towers and higher wind speeds. We optimized several wind farms with tower height, diameter, and shell thickness as coupled design variables. Our results indicate that wind farms with small rotors, low wind shear, and closely spaced turbines can benefit from having two different hub heights. A nine-by-nine grid wind farm with 70-meter rotor diameters and a wind shear exponent of 0.08 realized a 4.9% reduction in COE by using two different tower sizes. If the turbine spacing was reduced to 3 diameters, the reduction in COE decreased further to 11.2%. Allowing for more than two different turbine heights is only slightly more beneficial than two heights and is likely not worth the added complexity.

17 WIND ENERGY↗
DOE OSTI2014

Oblique ion-acoustic cnoidal waves in two temperature superthermal electrons magnetized plasma

A study is presented for the oblique propagation of ion acoustic cnoidal waves in a magnetized plasma consisting of cold ions and two temperature superthermal electrons modelled by kappa-type distributions. Using the reductive perturbation method, the nonlinear Korteweg de-Vries equation is derived, which further gives the solutions with a special type of cnoidal elliptical functions. Both compressive and rarefactive structures are found for these cnoidal waves. Nonlinear periodic cnoidal waves are explained in terms of plasma parameters depicting the Sagdeev potential and the phase curves. It is found that the density ratio of hot electrons to ions μ significantly modifies compressive/refractive wave structures. Furthermore, the combined effects of superthermality of cold and hot electrons κ{sub c},κ{sub h}, cold to hot electron temperature ratio σ, angle of propagation and ion cyclotron frequency ω{sub ci} have been studied in detail to analyze the height and width of compressive/refractive cnoidal waves. The findings in the present study could have important implications in understanding the physics of electrostatic wave structures in the Saturn's magnetosphere where two temperature superthermal electrons are present.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗