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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Simulation-based optimal Bayesian experimental design for nonlinear systems

The optimal selection of experimental conditions is essential to maximizing the value of data for inference and prediction, particularly in situations where experiments are time-consuming and expensive to conduct. We propose a general mathematical framework and an algorithmic approach for optimal experimental design with nonlinear simulation-based models; in particular, we focus on finding sets of experiments that provide the most information about targeted sets of parameters. Our framework employs a Bayesian statistical setting, which provides a foundation for inference from noisy, indirect, and incomplete data, and a natural mechanism for incorporating heterogeneous sources of information. An objective function is constructed from information theoretic measures, reflecting expected information gain from proposed combinations of experiments. Polynomial chaos approximations and a two-stage Monte Carlo sampling method are used to evaluate the expected information gain. Stochastic approximation algorithms are then used to make optimization feasible in computationally intensive and high-dimensional settings. These algorithms are demonstrated on model problems and on nonlinear parameter inference problems arising in detailed combustion kinetics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

OBSERVATIONAL SIGNATURES OF SUB-PHOTOSPHERIC RADIATION-MEDIATED SHOCKS IN THE PROMPT PHASE OF GAMMA-RAY BURSTS

A shock that forms below the photosphere of a gamma-ray burst (GRB) outflow is mediated by Compton scattering of radiation advected into the shock by the upstream fluid. The characteristic scale of such a shock, a few Thomson depths, is larger than any kinetic scale involved by several orders of magnitude. Hence, unlike collisionless shocks, radiation-mediated shocks cannot accelerate particles to nonthermal energies. The spectrum emitted by a shock that emerges from the photosphere of a GRB jet reflects the temperature profile downstream of the shock, with a possible contribution at the highest energies from the shock transition layer itself. We study the properties of radiation-mediated shocks that form during the prompt phase of GRBs and compute the time-integrated spectrum emitted by the shocked fluid following shock breakout. We show that the time-integrated emission from a single shock exhibits a prominent thermal peak, with the location of the peak depending on the shock velocity profile. We also point out that multiple shock emission can produce a spectrum that mimics a Band spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Purification of Zirconium Tetrachloride from UNF Cladding

The overarching objective of this project was to design and demonstrate (laboratory scale) a sublimation-based purification protocol to obtain pure zirconium chloride (ZrCl 4 ) from impure feeds derived from the direct chlorination of Zircaloy cladding materials. To achieve this objective the following goals were identified. (1) Design, construct and test an apparatus capable of subliming and purifying ZrCl 4 at room pressure and temperatures between 600 and 700K (sublimation point of ZrCl 4 606 K). (2) Investigate reactions that may be used to chemically alter the makeup of the impure ZrCl 4 feed materials to enhance their removal from ZrCl 4 in the sublimation-purification process. (3) Computationally model the reactions of metal chlorides in the gas phase under sublimation conditions (1 atm, 600 K) to determine if oligomers are formed and, if formed, how they would influence sublimation-based purification strategies. All experimental investigations performed as part of this project used stable (non-radioactive) compounds and materials as surrogates for the impure ZrCl 4 feedstocks that would be derived from the direct chlorination of Zircaloy claddings from spent nuclear fuel rods. No radiologically active materials were used at any time in this project. The impure ZrCl 4 feedstocks used in this study were derived from the direct chlorination of virgin Zircaloy claddings (Zirc-2, -4 and high Nb). The main goals of the project have been achieved during the three year period of this NEUP sponsored project. The impurities of greatest concern in the feedstocks were identified as the chloride salts of the alloying metals originally found in Zircaloy (Fe, Nb) and radiological contaminants (Cs, Sr, and Sb). A series of prototype sublimation apparatuses and heating arrangements were designed, constructed and tested. A general batch-sublimator design was identified and a 1.0 kg batch sublimator/oven system was fabricated from glass. Purification protocols developed on small scale runs were found to scale to 1.0 kg batches without problem. Purification factor ranges (PFs: wt% final / wt% initial ) for the impurity chlorides identified above have been measured: Fe (40 – 500); Nb (10 – 70); Cs (520 – 5000); Sr (250 – 1900); Sb (220 – 2300). Removal of iron is sensitive to the partial pressure of hydrogen (in nitrogen) flowing through the system. Lower PFs are obtained when the hydrogen partial pressure is lower. Lower flows are required to raise the iron PF. Removal of niobium is very sensitive to the endpoint determination of the forerun. When judged properly (color change yellow to white in sublimate) reasonable PFs (500) can be achieved. However, as discussed in the conclusions section, endpoint determination can be difficult and significantly lower PFs may be obtained when the endpoint is not correctly identified. Several methods of obtaining quantitative cesium, strontium and antimony PFs were investigated, the best being ICP-MS. The results reported here reflect very limited access to and ICP-MS instrument during the course of this project. It should be noted that, while significantly reduced amounts of antimony are observed in the product, antimony is also found in the exhaust trap after the condenser. Quantum chemical computational modeling studies of the reactions of metal chlorides in the gas phase provided important information about a chemical transport mechanism that could defeat sublimation-based purification strategies. Many metal chlorides are known to oligomerize in the gas phase to reduce their coordinative unsaturation. Dimerization of ZrCl 4 with iron or niobium chlorides would provide a mechanism by which both metal impurities could be carried over with the product during sublimation of the bulk material. Computational modeling conclusively showed that under sublimation conditions in the gas phase, dimerization reactions are not favored thermodynamically due to a significant entropic penalty for the reaction. Therefore, consistent with experimental observations, sublimation-based purification strategies remain viable. The experimental part of the report concludes with a short discussion of the issues that still remain in developing a technologically relevant Zircaloy recycling strategy. The final section of the report is a summary of the quantum chemical investigation of the reactions of metal chlorides in the gas phase under sublimation conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

DIRECTED SEARCHES FOR BROADBAND EXTENDED GRAVITATIONAL WAVE EMISSION IN NEARBY ENERGETIC CORE-COLLAPSE SUPERNOVAE

Core-collapse supernovae (CC-SNe) are factories of neutron stars and stellar-mass black holes. SNe Ib/c stand out as potentially originating in relatively compact stellar binaries and they have a branching ratio of about 1% into long gamma-ray bursts. The most energetic events probably derive from central engines harboring rapidly rotating black holes, wherein the accretion of fall-back matter down to the innermost stable circular orbit (ISCO) offers a window into broadband extended gravitational wave emission (BEGE). To search for BEGE, we introduce a butterfly filter in time–frequency space by time-sliced matched filtering. To analyze long epochs of data, we propose using coarse-grained searches followed by high-resolution searches on events of interest. We illustrate our proposed coarse-grained search on two weeks of LIGO S6 data prior to SN 2010br (z = 0.002339) using a bank of up to 64,000 templates of one-second duration covering a broad range in chirp frequencies and bandwidth. Correlating events with signal-to-noise ratios > 6 from the LIGO L1 and H1 detectors reduces the total to a few events of interest. Lacking any further properties reflecting a common excitation by broadband gravitational radiation, we disregarded these as spurious. This new pipeline may be used to systematically search for long-duration chirps in nearby CC-SNe from robotic optical transient surveys using embarrassingly parallel computing.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Remote sensing of vegetation and soil

Microwave ellipsometry apparatus reflects circularly polarized train of microwaves from vegetation at predetermined angle of incidence to determine ratio of intensities of electric field components and their phase differences. Refractive index given by water content of vegetation and thickness of vegetation layer are computed from formula based on Maxwell's equations.

Schutt, J. B.↗
NASA NTRS1985

A hybrid numerical technique for predicting the aerodynamic and acoustic fields of advanced turboprops

A hybrid numerical procedure is presented for the prediction of the aerodynamic and acoustic performance of advanced turboprops. A hybrid scheme is proposed which in principle leads to a consistent simultaneous prediction of both fields. In the inner flow a finite difference method, the Approximate-Factorization Alternating-Direction-Implicit (ADI) scheme, is used to solve the nonlinear Euler equations. In the outer flow the linearized acoustic equations are solved via a Boundary-Integral Equation (BIE) method. The two solutions are iteratively matched across a fictitious interface in the flow so as to maintain continuity. At convergence the resulting aerodynamic load prediction will automatically satisfy the appropriate free-field boundary conditions at the edge of the finite difference grid, while the acoustic predictions will reflect the back-reaction of the radiated field on the magnitude of the loading source terms, as well as refractive effects in the inner flow. The equations and logic needed to match the two solutions are developed and the computer program implementing the procedure is described. Unfortunately, no converged solutions were obtained, due to unexpectedly large running times. The reasons for this are discussed and several means to alleviate the situation are suggested.

Homicz, G. F.↗
NASA NTRS1989

Nondestructive Inspection Of Foam And Multilayer Insulations

Techniques and equipment enable nondestructive inspection of sprayed-on foam and multilayer reflecting thermal insulations on metallic substrates. Technology is applied in factories and laboratories; to inspect insulation on cryogenic tanks and pipes. Equipment includes probe head, several electronic modules that take measurements via electromagnetic and electrostatic sensors in probe head, small computer to store and process signals from modules, and printer.

Krause, Dennis R.↗
NASA NTRS1996

High Resolution Euler Solvers Based on the Space-Time Conservation Element and Solution Element Method

The I-D, quasi I-D and 2-D Euler solvers based on the method of space-time conservation element and solution element are used to simulate various flow phenomena including shock waves, Mach stem, contact surface, expansion waves, and their intersections and reflections. Seven test problems are solved to demonstrate the capability of this method for handling unsteady compressible flows in various configurations. Numerical results so obtained are compared with exact solutions and/or numerical solutions obtained by schemes based on other established computational techniques. Comparisons show that the present Euler solvers can generate highly accurate numerical solutions to complex flow problems in a straightforward manner without using any ad hoc techniques in the scheme.

Wang, Xiao-Yen↗
NASA NTRS2006

Reconfigurable Software for Controlling Formation Flying

Software for a system to control the trajectories of multiple spacecraft flying in formation is being developed to reflect underlying concepts of (1) a decentralized approach to guidance and control and (2) reconfigurability of the control system, including reconfigurability of the software and of control laws. The software is organized as a modular network of software tasks. The computational load for both determining relative trajectories and planning maneuvers is shared equally among all spacecraft in a cluster. The flexibility and robustness of the software are apparent in the fact that tasks can be added, removed, or replaced during flight. In a computational simulation of a representative formation-flying scenario, it was demonstrated that the following are among the services performed by the software: Uploading of commands from a ground station and distribution of the commands among the spacecraft, Autonomous initiation and reconfiguration of formations, Autonomous formation of teams through negotiations among the spacecraft, Working out details of high-level commands (e.g., shapes and sizes of geometrically complex formations), Implementation of a distributed guidance law providing autonomous optimization and assignment of target states, and Implementation of a decentralized, fuel-optimal, impulsive control law for planning maneuvers.

Mueller, Joseph B.↗
NASA NTRSDate not supplied

Impact of Thermochromic Coatings on Thermal Management for Human Spacecraft Applications

Thermochromic variable emittance coatings (VECs) allow for passive, dynamic thermal management of space vehicles due to their temperature dependent optical properties. Ideally, a thermochromic material should exhibit low mid-IR emissivity for lower temperatures and switch to high mid-IR emissivity for higher temperatures; one promising material that demonstrates these characteristics is Lanthanum Strontium Manganite (LSM). The transition temperatures of LSM are dependent on the Lanthanum-to-Strontium ratio x, La1-xSrxMnO3. La0.8Sr0.2MnO3, which has an emittance of 0.5 for < 270 K, then a linear increase in emittance to 0.8 over an increase of 70 K where it will saturate at ~340K, is commonly utilized but this is tunable by changing the Sr concentration. The tunability of the transition temperature range of LSM motivates a need to understand the optimal thermal transition range for human spacecraft. Additionally, LSM has high solar absorptance and to combat this issue the VEC will be micropatterned on top of a highly solar reflective layer of Barium Sulfate (BaSO4). Consequently, this work will elucidate the tradeoffs between solar absorptance and variable emittance for this technology since the micropattern adversely couples the solar absorptance to the mid-IR emittance. This work develops a computational model using Thermal Desktop to study the utility of VECs on human spacecraft, such as Orion, subjected to mission phases such as lunar transit and Gateway docking. The model considers both external heat loads, from solar irradiation and planetary IR, as well as vehicle heat loads, from avionics and crew, as an input into the body mounted thermochromic radiators. There are several design targets for VECs, i.e. achieving the largest change in emittance, finding the optimal temperature range for the transition, and achieving the highest emittance in the high temperature phase. This work prioritizes these design targets for LSM to achieve the optimal heat rejection for a human spacecraft. The VECs are compared with static emittance coatings and the efficiency gains are quantified. Thermochromic VECs will ultimately lead to simplifications of active cooling systems which synergistically correlates to mass reduction and less energy consumption for space vehicles.

Joseph Peoples↗
NASA NTRS1994

Topological analysis of the CfA redshift survey

We study the topology of large-scale structure in the Center for Astrophysics Redshift Survey, which now includes approximately 12,000 galaxies with limiting magnitude m(sub B) is less than or equal to 15.5. The dense sampling and large volume of this survey allow us to compute the topology on smoothing scales from 6 to 20/h Mpc; we thus examine the topology of structure in both 'nonlinear' and 'linear' regimes. On smoothing scales less than or equal to 10/h Mpc this sample has 3 times the number of resolution elements of samples examined in previous studies. Isodensity surface of the smoothed galaxy density field demonstrate that coherent high-density structures and large voids dominate the galaxy distribution. We compute the genus-threshold density relation for isodensity surfaces of the CfA survey. To quantify phase correlation in these data, we compare the CfA genus with the genus of realizations of Gaussian random fields with the power spectrum measured for the CfA survey. On scales less than or equal to 10/h Mpc the observed genus amplitude is smaller than random phase (96% confidence level). This decrement reflects the degree of phase coherence in the observed galaxy distribution. In other words the genus amplitude on these scales is not good measure of the power spectrum slope. On scales greater than 10/h Mpc, where the galaxy distribution is rougly in the 'linear' regime, the genus ampitude is consistent with the random phase amplitude. The shape of the genus curve reflects the strong coherence in the observed structure; the observed genus curve appears broader than random phase (94% confidence level for smoothing scales less than or equal to 10/h Mpc) because the topolgoy is spongelike over a very large range of density threshold. This departre from random phase consistent with a distribution like a filamentary net of 'walls with holes.' On smoothing scales approaching approximately 20/h Mpc the shape of the CfA genus curve is consistent with random phase. There is very weak evidence for a shift of the genus toward a 'bubble-like' topology. To test cosmological models, we compute the genus for mock CfA surveys drawn from large (L greater than or approximately 400/h Mpc) N-body simulations of three variants of the cold dark matter (CDM) cosmogony. The genus amplitude of the 'standard' CDM model (omega h = 0.5, b = 1.5) differs from the observations (96% confidence level) on smoothing scales is less than or approximately 10/h Mpc. An open CDM model (omega h = 0.2) and a CDM model with nonzero cosmological constant (omega h = 0.24, lambda (sub 0) = 0.6) are consistent with the observed genus amplitude over the full range of smoothing scales. All of these models fail (97% confidence level) to match the broadness of the observed genus curve on smoothing scales is less than or equal to 10/h Mpc.

Vogeley, Michael S.↗
DOE OSTI2019

Prediction Uncertainties beyond the Range of Experience: A Case Study in Inertial Confinement Fusion Implosion Experiments

Scientists often predict physical outcomes, e.g., experimental results, with the assistance of computer codes that, at their best, only coarsely approximate reality. Coarse predictions are challenging in critical part due to the multitude of seemingly arbitrary yet consequential decisions that must be made such as choice of relevant data, calibration of code parameters, and construction of empirical discrepancy forms. In this paper, we present a case study in the context of inertial confinement fusion (ICF) implosion experiments where extrapolative predictions are needed with quantified uncertainties. The purpose of this case study is to reflect relevant statistical methods, as applied to ICF model fitting and prediction, to document the numerous decisions that must be made in the prediction pipeline, to extend a complex example in extrapolation to the uncertainty quantification (UQ) community, and to reflect on the challenges we encountered supporting extrapolations with imperfect models and thereby recommend several future research directions. We conclude with a discussion about the UQ community's role in less than ideal predictive scenarios like our ICF exercise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Unveiling the Redox Noninnocence of Metallocorroles: Exploring K-Edge X-ray Absorption Near-Edge Spectroscopy with a Multiconfigurational Wave Function Approach

X-ray absorption near-edge spectroscopy (XANES) is an advanced technique for probing the local electronic structure of catalysts, effectively identifying the noninnocent nature of ligands in transition-metal complexes. Metallocorroles with noninnocent corrole rings exhibit unusual electronic structures that challenge traditional density functional theory (DFT) methods, necessitating more rigorous approaches to describe electron correlation accurately. We explored K-edge XANES spectra of Fe, Mn, and Co metallocorroles using TDDFT and wave function-based methods. This is the first investigation employing multireference methods, specifically RASSCF, RASPT2, and MC-PDFT, to analyze the redox noninnocent nature of metallocorroles reflected in their XANES spectra. We quantified the noninnocent character of the corrole and the oxidation states of the metals, capturing more than singly excited excitations responsible for the pre-edge peak. Our findings demonstrate the importance of these advanced computational techniques for accurately predicting XANES spectra, providing a reliable understanding of the electronic properties of such complexes. In conclusion, this study offers a new strategy for investigating ligand redox noninnocence via integrated experimental and computational XANES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structural and Reorientational Dynamics of Tetrahydroborate (BH4-) and Tetrahydrofuran (THF) in a Mg(BH4)2 3THF Adduct: Neutron-Scattering Characterization

Metal borohydrides are considered promising materials for hydrogen storage applications due to their high volumetric and gravimetric hydrogen density. Recently, different Lewis bases have been complexed with Mg(BH4)2 in efforts to improve hydrogenation/dehydrogenation properties. Notably, Mg(BH4)2 xTHF adducts involving tetrahydrofuran (THF; C4H8O) have proven to be especially interesting. This work focuses on exploring the physicochemical properties of the THF-rich Mg(BH4)2 3THF adduct using neutron-scattering methods and molecular DFT calculations. Structural analysis, based on neutron diffraction measurements of Mg(11BH4)2 3TDF (D-deuterium), has confirmed a lowering of the symmetry upon cooling, from monoclinic C2/c to P[1 with combining macron] via a triclinic distortion. Vibrational properties are strongly influenced by the THF environment, showing a splitting in spectral features as a result of changes in the bond lengths, force constants, and lowering of the overall symmetry. Interestingly, the orientational mobilities of the BH4- anions obtained from quasielastic neutron scattering (QENS) are not particularly sensitive to the presence of THF and compare well with the mobilities of BH4- anions in unsolvated Mg(BH4)2. The QENS data point to uniaxial 180 degree jump reorientations of the BH4- anions around a preferred C2 anion symmetry axis. The THF rings are also found to be orientationally mobile, undergoing 180 degree reorientational jumps around their C2 molecular symmetry axis with jump frequencies about an order of magnitude lower than those for the BH4- anions. In contrast, no dynamical behavior of the THF rings is observed with QENS for a more THF-deficient 2Mg(BH4)2 THF adduct. This lack of comparable THF mobility may reflect a stronger Mg2+-THF bonding interaction for lower THF/Mg(BH4)2 stoichiometric ratios, which is consistent with DFT calculations showing a decrease in the binding energy with each additional THF ring in the adduct. Based on the combined experimental and computational results, we propose that combining THF and Mg(BH4)2 is beneficial to (i) preventing weakly bound THF from coming free from the Mg2+ cation and reducing the concentration of any unwanted impurity in the hydrogen and (ii) disrupting the stability of the crystalline phase, leading to a lower melting point and enhanced kinetics for any potential hydrogen storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nonlinear electromagnetic interactions in energetic materials

We study the scattering of electromagnetic waves in anisotropic energetic materials. Nonlinear light-matter interactions in molecular crystals result in frequency-conversion and polarization changes. Applied electromagnetic fields of moderate intensity can induce these nonlinear effects without triggering chemical decomposition, offering a mechanism for the nonionizing identification of explosives. We use molecular-dynamics simulations to compute such two-dimensional THz spectra for planar slabs made of pentaerythritol tetranitrate and ammonium nitrate. Finally, we discuss third-harmonic generation and polarization-conversion processes in such materials. These observed far-field spectral features of the reflected or transmitted light may serve as an alternative tool for standoff explosive detection.

36 MATERIALS SCIENCE↗
NASA NTRS1978

DSPOBJ - System for display of multiple sets of three-dimensional data

DSPOBJ is a FORTRAN subroutine to control the display of three-dimensional line networks on a stand-alone, general-purpose, interactive computer graphics system. The program controls the creation and manipulation of transformation matrices for the display and control of multiple sets of line networks. It provides advanced graphics features such as independent and global scaling, rotation and translation, cross-sectioning, reflection, and simultaneous display of four views.

Ashbaugh, J. B.↗
NASA NTRS1979

The correlation function for density perturbations in an expanding universe. IV - The evolution of the correlation function

The evolution of the two-point correlation function for the large-scale distribution of galaxies in an expanding universe is studied on the assumption that the perturbation densities lie in a Gaussian distribution centered on any given mass scale. The perturbations are evolved according to the Friedmann equation, and the correlation function for the resulting distribution of perturbations at the present epoch is calculated. It is found that: (1) the computed correlation function gives a satisfactory fit to the observed function in cosmological models with a density parameter (Omega) of approximately unity, provided that a certain free parameter is suitably adjusted; (2) the power-law slope in the nonlinear regime reflects the initial fluctuation spectrum, provided that the density profile of individual perturbations declines more rapidly than the -2.4 power of distance; and (3) both positive and negative contributions to the correlation function are predicted for cosmological models with Omega less than unity.

Mcclelland, J.↗
NASA NTRS1994

Numerical study of transient flow phenomena in shock tunnels

Computational fluid dynamics (CFD) was used to study some transient flow features that can occur during the startup process of a shoch tunnel. The investigation concentrated on two areas: (1) the flow near the endwall of the driven tube during shock reflection and (2) the transient flow in the nozzle. The driven tube calculations were inviscid and focused on the study of a vortex system that was seen to form at the driven tube's axis of symmetry. The nozzle flow calculations examined viscous and inviscid effects during nozzle startup. The CFD solutions of the nozzle flows were compared with experimental data to demonstrate the effectiveness of the numerical analysis.

Tokarcik-Polsky, Susan↗