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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Models of failure in linear systems

The concept of reliability in systems theory is discussed. Emphasis is placed on identifying failed or degraded systems and constructing a strategy to control the system in the failed mode. Systems are assumed to be linear and transformations into the failed mode occur smoothly. The family into which a nominal system is embedded is examined along with the relations within the family. The class of systems into which a given system can be algebraically transformed is investigated.

Martin, C. F.↗
NASA NTRS1992

Application of theoretical models to active and passive remote sensing of saline ice

The random medium model is used to interpret the polarimetric active and passive measurements of saline ice. The ice layer is described as a host ice medium embedded with randomly distributed inhomogeneities, and the underlying sea water is considered as a homogeneous half-space. The scatterers in the ice layer are modeled with an ellipsoidal correlation function. The orientation of the scatterers is vertically aligned and azimuthally random. The strong permittivity fluctuation theory is employed to calculate the effective permittivity and the distorted Born approximation is used to obtain the polarimetric scattering coefficients. We also calculate the thermal emissions based on the reciprocity and energy conservation principles. The effects of the random roughness at the air-ice, and ice-water interfaces are accounted for by adding the surface scattering to the volume scattering return incoherently. The above theoretical model, which has been successfully applied to analyze the radar backscatter data of the first-year sea ice near Point Barrow, AK, is used to interpret the measurements performed in the CRRELEX program.

Han, H. C.↗
NASA NTRS1992

Application of theoretical models to active and passive remote sensing of saline ice

The random medium model is used to interpret the polarimetric active and passive measurements of saline ice. The ice layer is described as a host ice medium embedded with randomly distributed inhomogeneities, and the underlying sea water is considered as a homogeneous half-space. The scatterers in the ice layer are modeled with an ellipsoidal correlation function. The orientation of the scatterers is vertically aligned and azimuthally random. The strong permittivity fluctuation theory is used to calculate the effective permittivity and the distorted Born approximation is used to obtain the polarimetric scattering coefficients. Thermal emissions based on the reciprocity and energy conservation principles are calculated. The effects of the random roughness at the air-ice, and ice-water interfaces are explained by adding the surface scattering to the volume scattering return incoherently. The theoretical model, which has been successfully applied to analyze the radar backscatter data of first-year sea ice, is used to interpret the measurements performed in the Cold Regions Research and Engineering Laboratory's CRRELEX program.

Han, H. C.↗
NASA NTRS1989

The normal modes of a resonant cavity containing discrete inhomogeneities - The influence of fibril magnetic fields on the solar acoustic oscillations

Motivated by considerations of the interaction between fibril magnetic fields and solar p-modes, the acoustic spectrum of a cylindrical cavity filled with ideal gas in which a number of magnetic flux tubes are embedded is studied. A formalism, based on the T-matrix approach to acoustic scattering, is developed which can be used to determine the eigenfrequencies and eigenfunctions for any arbitrary distribution of flux tubes. For weak scatterers, the frequency shifts and velocity eigenfunctions are calculated using perturbation theory for the cases of a single flux tube and a random distribution of up to 100 flux tubes. The results of this 'exact' approach are used to give a critical appraisal of the predictions of theories based on some form of averaging, such as the one discussed recently by Bogdan and Zweibel (1987).

Bogdan, Thomas J.↗
DOE OSTI2023

Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE

This work introduces a three-dimensional (3D) invariant graph-to-string transformer variational autoencoders (VAE) (Vagrant) for generating molecules with accurate density functional theory (DFT)-level properties. Vagrant learns to model the joint probability distribution of a 3D molecular structure and its properties by encoding molecular structures into a 3D-aware latent space. Directed navigation through this latent space implicitly optimizes the 3D structure of a molecule, and the latent embedding can be used to condition a generative transformer to predict the candidate structure as a one-dimensional (1D) sequence. Additionally, we introduce two novel sampling methods that exploit the latent characteristics of a VAE to improve performance. Here, we show that our method outperforms comparable 3D autoregressive and diffusion methods for predicting quantum chemical property values of novel molecules in terms of both sample quality and computational efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Quantum-well diode frequency multipliers - Varistor case

Local oscillators for heterodyne receivers at submillimeter wavelengths are typically made using a fundamental source followed by a harmonic frequency multiplier. An investigation of the required circuit embedding conditions for a possible new harmonic generator, the quantum-well resonant-tunneling diode, is summarized. A low-frequency multiplier has been tested that employs the resistive nonlinearity of the device as opposed to the reactive nonlinearity. The results show good agreement between practice and theory.

Batelaan, Paul D.↗
NASA NTRS2018

Evidence for the Magnetic Breakout Model in an Equatorial Coronal-Hole Jet

Small, impulsive jets commonly occur throughout the solar corona, but are especially visible in coronal holes. Evidence is mounting that jets are part of a continuum of eruptions that extends to much larger coronal mass ejections and eruptive flares. Because coronal-hole jets originate in relatively simple magnetic structures, they offer an ideal testbed for theories of energy buildup and release in the full range of solar eruptions. We analyzed an equatorial coronal-hole jet observed by the Solar Dynamics Observatory (SDO)/AIA (Atmospheric Imaging Assembly)) on 2014 January 9 in which the magnetic-field structure was consistent with the embedded-bipole topology that we identified and modeled previously as an origin of coronal jets. In addition, this event contained a mini-filament, which led to important insights into the energy storage and release mechanisms. SDO/HMI (Solar Dynamics Observatory/Helioseismic and Magnetic Imager) magnetograms revealed footpoint motions in the primary minority-polarity region at the eruption site, but show negligible flux emergence or cancellation for at least 16 hours before the eruption. Therefore, the free energy powering this jet probably came from magnetic shear concentrated at the polarity inversion line within the embedded bipole. We find that the observed activity sequence and its interpretation closely match the predictions of the breakout jet model, strongly supporting the hypothesis that the breakout model can explain solar eruptions on a wide range of scales.

Sun: filaments↗
NASA NTRS1991

Developing and utilizing an Euler computational method for predicting the airframe/propulsion effects for an aft-mounted turboprop transport. Volume 1: Theory document

An Euler flow solver was developed for predicting the airframe/propulsion integration effects for an aft-mounted turboprop transport. This solver employs a highly efficient multigrid scheme, with a successive mesh-refinement procedure to accelerate the convergence of the solution. A new dissipation model was also implemented to render solutions that are grid insensitive. The propeller power effects are simulated by the actuator disk concept. An embedded flow solution method was developed for predicting the detailed flow characteristics in the local vicinity of an aft-mounted propfan engine in the presence of a flow field induced by a complete aircraft. Results from test case analysis are presented. A user's guide for execution of computer programs, including format of various input files, sample job decks, and sample input files, is provided in an accompanying volume.

Chen, H. C.↗
DOE OSTI2023

Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces

Here, this paper focuses on the development of multifidelity modeling approaches using neural network surrogates, where training data arising from multiple model forms and resolutions are integrated to predict high-fidelity response quantities of interest at lower cost. We focus on the context of quantum chemistry and the integration of information from multiple levels of theory. Important foundations include the use of symmetry function-based atomic energy vector constructions as feature vectors for representing structures across families of molecules and single-fidelity neural network training capabilities that learn the relationships needed to map feature vectors to potential energy predictions. These foundations are embedded within several multifidelity topologies that decompose the high-fidelity mapping into model-based components, including sequential formulations that admit a general nonlinear mapping across fidelities and discrepancy-based formulations that presume an additive decomposition. Methodologies are first explored and demonstrated on a pair of simple analytical test problems and then deployed for potential energy prediction for C 5 H 5 using B2PLYP-D3/6-311++G(d,p) for high-fidelity simulation data and Hartree–Fock 6-31G for low-fidelity data. For the common case of limited access to high-fidelity data, our computational results demonstrate that multifidelity neural network potential energy surface constructions achieve roughly an order of magnitude improvement, either in terms of test error reduction for equivalent total simulation cost or reduction in total cost for equivalent error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

High pressure melt line of nickel using a generalized embedded atomic method potential

As the second most abundant metal in the Earth's core, nickel plays an important role in determining the structure and temperature of the Earth's core. Yet, the melt line of Ni at pressures corresponding to the Earth's core has not been explored in the literature. Many previous experimental and simulation efforts have reported the melting point of Ni at pressures below 100 GPa, but there exist large discrepancies, most of which have persisted due to various experimental and simulation bottlenecks in handling extreme pressure and temperature conditions. We adopted the generalized embedded atom method, which overcomes the limitations of existing interatomic potentials, to probe phase stability and phase boundaries of Ni at pressures between 50 and 500 GPa. Further, the potential was validated by comparing the cold curves, phonon dispersion curves, and enthalpies of fusion with ab initio density functional theory calculations. Our analysis shows that face centered cubic (FCC) is stable, and the hexagonal close packed (HCP) and body centered cubic (BCC) phases are metastable close to the melt line. Melting temperatures at different pressures were obtained from two-phase co-existence simulations and take the following functional form: $T$ m = $1969.23+19.15P-0.012P$ 2 . In contrast to iron, differences between the melting points of the stable and metastable phases of Ni are less than 250 K at 300 GPa, and the difference in melting points of the metastable BCC and HCP phases changes sign at 500 GPa, which implies that the phase transition mechanisms during solidification can be very complex.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Distributed strain sensing using Bi-metallic coated fiber optic sensors embedded in stainless steel

Silica fiber optic sensors are resistant to corrosive environments and high temperatures, making them attractive candidates for harsh conditions found in nuclear and aerospace industries. Moreover, fibers can be deployed remotely for continuous measuring of spatially distributed temperatures and strains. Here, this study investigated embedding a Ni/Cu bi-metallic coated fiber in a stainless-steel 316 (SS316) matrix using laser powder bed fusion towards functionalizing metal components for site-specific health monitoring. The embedded fiber was continuously interrogated during controlled heating to 1000°C. The measured fiber strains were similar to the expected differential thermal strains between the fiber and the SS316 matrix, until divergent behavior was observed at temperatures >500°C. No debonding at the matrix–coating–fiber interfaces was observed during microscopy, but significant interactions between the coatings and matrix resulted in diffusion-driven chemistry variations and Kirkendall void formation. Applying the strain-lag theory revealed plastic behavior in the Ni coating at temperatures >500°C, limiting the strain transfer to the fiber at higher temperatures. It was estimated that the elastic modulus in the Ni coating had decreased from ~200 GPa at room temperature to below 40 GPa, starting at 600°C. The low elastic modulus above 600°C is within the margin of what the tangent modulus would be in the case of bilinear isotropic hardening. Regardless of the divergent strain transfer at higher temperatures, the fiber was exposed to the equivalent of 1.9 % engineering strain at 1000°C, but measured only a 0.7 % engineering strain due to the poor strain transfer. Although compensating for the plastic behavior of Ni proved challenging, the bonding of a brittle silica fiber to a metal matrix surviving to 1000°C invites potential iterations on coating material for future application. For example, the embedded fiber is sufficient for acoustic energy transfer, realizing high temperature distributed acoustic sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In situ preparation of visible-light-driven carbon quantum dots/NaBiO 3 hybrid materials for the photoreduction of Cr(VI)

Here, different carbon quantum dots (CQDs)/NaBiO 3 hybrid materials were synthesized as photocatalysts to effectively utilize visible light for the photocatalytic degradation of contaminants effectively. These hybrid materials exhibit an enhanced photocatalytic reduction of hexavalent chromium (Cr(VI)) in the aqueous medium. Zero-dimensional nanoparticles of CQDs were embedded within the two-dimensional NaBiO 3 nanosheets by the hydrothermal process. Compared with that of the pure NaBiO 3 nanosheets, the photocatalytic performance of the hybrid catalysts was significantly high and 6 wt.% CQDs/NaBiO 3 catalyst exhibited better photocatalytic performance. We performed the first-principles density functional theory calculations to study the interfacial properties of pure NaBiO 3 nanosheets and hybrid photocatalysts, and confirmed the CQDs played an important role in the CQDs/NaBiO 3 composites. The experimental results indicated that the enhanced reduction of Cr(VI) was probably due to the high loading of CQDs (electron acceptor) on NaBiO 3 , which made NaBiO 3 nanomaterials to respond in visible light and significantly improved their electron-hole separation efficiency.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1958

Theoretical Calculations of Supersonic Wave Drag at Zero Lift for a Particular Store Arrangement

An analysis, based on the linearized thin-airfoil theory for supersonic speeds, of the wave drag at zero lift has been carried out for a simple two-body arrangement consisting of two wedgelike surfaces, each with a rhombic lateral cross section and emanating from a common apex. Such an arrangement could be used as two stores, either embedded within or mounted below a wing, or as auxiliary bodies wherein the upper halves could be used as stores and the lower halves for bomb or missile purposes. The complete range of supersonic Mach numbers has been considered and it was found that by orienting the axes of the bodies relative to each other a given volume may be redistributed in a manner which enables the wave drag to be reduced within the lower supersonic speed range (where the leading edge is substantially subsonic). At the higher Mach numbers, the wave drag is always increased. If, in addition to a constant volume, a given maximum thickness-chord ratio is imposed, then canting the two surfaces results in higher wave drag at all Mach numbers. For purposes of comparison, analogous drag calculations for the case of two parallel winglike bodies with the same cross-sectional shapes as the canted configuration have been included. Consideration is also given to the favorable (dragwise) interference pressures acting on the blunt bases of both arrangements.

Margolis, Kenneth↗
NASA NTRS1993

Towards the formal verification of the requirements and design of a processor interface unit: HOL listings

This technical report contains the Higher-Order Logic (HOL) listings of the partial verification of the requirements and design for a commercially developed processor interface unit (PIU). The PIU is an interface chip performing memory interface, bus interface, and additional support services for a commercial microprocessor within a fault tolerant computer system. This system, the Fault Tolerant Embedded Processor (FTEP), is targeted towards applications in avionics and space requiring extremely high levels of mission reliability, extended maintenance-free operation, or both. This report contains the actual HOL listings of the PIU verification as it currently exists. Section two of this report contains general-purpose HOL theories and definitions that support the PIU verification. These include arithmetic theories dealing with inequalities and associativity, and a collection of tactics used in the PIU proofs. Section three contains the HOL listings for the completed PIU design verification. Section 4 contains the HOL listings for the partial requirements verification of the P-Port.

Fura, David A.↗
NASA NTRS1993

Towards the formal specification of the requirements and design of a processor interface unit: HOL listings

This technical report contains the HOL listings of the specification of the design and major portions of the requirements for a commercially developed processor interface unit (or PIU). The PIU is an interface chip performing memory interface, bus interface, and additional support services for a commercial microprocessor within a fault-tolerant computer system. This system, the Fault-Tolerant Embedded Processor (FTEP), is targeted towards applications in avionics and space requiring extremely high levels of mission reliability, extended maintenance-free operation, or both. This report contains the actual HOL listings of the PIU specification as it currently exists. Section two of this report contains general-purpose HOL theories that support the PIU specification. These theories include definitions for the hardware components used in the PIU, our implementation of bit words, and our implementation of temporal logic. Section three contains the HOL listings for the PIU design specification. Aside from the PIU internal bus (I-Bus), this specification is complete. Section four contains the HOL listings for a major portion of the PIU requirements specification. Specifically, it contains most of the definition for the PIU behavior associated with memory accesses initiated by the local processor.

Fura, David A.↗
DOE OSTI2025

The Triple Catalytic Action of Tertiary Nitrogen Catalysts in Recyclable Epoxy-Anhydride Thermosets

The thermosetting polymer matrix in fiber reinforced composites is an important component for energy related applications, such as the lightweighting of vehicles or their use in wind and waterpower turbine blades, due to their ability to provide superior adhesion, stiffness, and applicability to a wide range of manufacturing processes. Despite these benefits, today's thermosets are widely considered to be unrecyclable; thus, there is a large interest in redesigning these materials to be inherently recyclable so that energy intensive production of fibers and monomers can be circumvented, bolstering composite manufacture supply chains. Polyester covalent adaptable networks (PECANs) are one such promising alternative to the incumbent, nonrecyclable epoxy-amine thermosets. PECANs can be formed from the ring-opening co-polymerization (ROCOP) of epoxy-anhydride monomer mixtures and subsequent curing at mild temperatures to exhibit similar performance to conventional epoxies while also possessing unique dynamic chemistries along the ester-hydroxyl backbone that are capable of transesterification and thus reprocessability. While significant advancements have been made in formulating these materials for improved mechanical properties or optimizing solvolysis and reprocessing strategies, less attention has been placed on the impact of the residing amine catalyst used to generate the polyester network. In this work, we evaluated the triple-catalytic efficacy of 12 tertiary amines that act as a curing (bulk ROCOP), a transesterification (internal bond exchange), and a deconstruction (methanolysis) catalyst for PECAN thermosets. Specifically, we first distinguish between chain-growth and step-growth polymerization mechanisms for epoxy-amine and epoxy-anhydride mechanisms. We also utilized density functional theory (DFT) to estimate the basicity (pKb) of each catalyst. Of the tested catalysts, the ROCOP of the studied PECAN network can be completed between 95 and 247 min (at 80 degrees C), with variable gelation phenomena. Additionally, the stress relaxation (transesterification metric) efficiency of the tested PECAN networks with alternative embedded catalysts ranged from 95% to 15% reduction in stress after 5 h at 200 degrees C, and the depolymerization efficacy ranged from 2.5% to 9.8% deconstruction after 36 h at 130 degrees C. Overall, the nitrogen-based moieties were demonstrated to influence polymerization kinetics, catalyze the dynamic transesterification exchange mechanism, and aid in the solvolysis of the thermosets at end-of-life.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Symbolic diagnostics to interpret and analyze neural network models

Embedded machine-learned models (EMLMs) have the promise to improve the predictive accuracy of engineering simulators in environments of national interest. EMLMs often comprise complex input-output maps (e.g., neural networks), which make them unamenable to rigorous analysis and generally difficult to interpret. In the face of decades of theory, this lack of interpretability is a significant barrier to building confidence in these models. This work outlines an approach to interpret EMLMs using sparse polynomial regression for comparison with theoretical understanding. To do so, we build on the concept of Locally Interpretable Model-agnostic Explanations (LIME) using physics-informed clustering, prototype selection, and library construction. While general, we demonstrate our method on tensor-basis neural networks used in Reynolds-Averaged Navier-Stokes simulations of hypersonic fluid flows. Results are presented for a simulated toy model and for direct numerical simulations (DNS) of turbulent flows over a flat plate.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2013

Large-Deformation Displacement Transfer Functions for Shape Predictions of Highly Flexible Slender Aerospace Structures

Large deformation displacement transfer functions were formulated for deformed shape predictions of highly flexible slender structures like aircraft wings. In the formulation, the embedded beam (depth wise cross section of structure along the surface strain sensing line) was first evenly discretized into multiple small domains, with surface strain sensing stations located at the domain junctures. Thus, the surface strain (bending strains) variation within each domain could be expressed with linear of nonlinear function. Such piecewise approach enabled piecewise integrations of the embedded beam curvature equations [classical (Eulerian), physical (Lagrangian), and shifted curvature equations] to yield closed form slope and deflection equations in recursive forms.

Deflection equations↗