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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 Methods

By correlating only the 1-particle states occupied in the reference determinant, the conventional design for the single-reference R12/F12 explicitly correlated methods biases them toward the ground-state description, thereby making the treatment of response properties of the ground state, and energies and other properties of excited states less robust. While the use of multireference methods and/or extensions of the standard SP-projected geminals can achieve a more balanced description of ground and excited states, here we show that the same goals can be achieved by extending the action of F12 correlators to the occupied and valence unoccupied 1-particle states only. This design choice reflects the strong dependence of the optimal correlation length scale of the F12 ansatz on the orbital energies/structure, and helps to avoid the unphysical raising of the ground-state energy if the F12 geminals are used to correlate pairs of all 1-particle states. The improved F12 geminal design is incorporated into the unitary transcorrelation framework to produce a unitary 2-body Hamiltonian that incorporates the short-range dynamical correlation physics for ground and low-energy excited states in a balanced manner. This explicitly correlated effective Hamiltonian reduces the basis set requirement on the correlation-consistent basis cardinal number by 1 or more over the uncorrelated counterpart for the description of ground-state coupled-cluster singles and doubles (CCSD) energies, vertical excitation energies, and harmonic vibrational frequencies of equation-of-motion CCSD low-energy excited states.

Hamiltonians↗
DOE OSTI2024

Microstructure development during rapid alloy solidification

Abstract Solidification processing of structural alloys can take place over an extremely wide range of solid–liquid interface velocities spanning six orders of magnitude, from the low-velocity constitutional supercooling limit of microns/s to the high-velocity absolute stability limit of m/s. In between these two limits, the solid–liquid interface is morphologically unstable and typically forms cellular-dendritic microstructures, but also other microstructures that remain elusive. Rapid developments in additive manufacturing have renewed the interest in modeling the high-velocity range, where approximate analytical theories provide limited predictions. In this article, we discuss recent advances in phase-field modeling of rapid solidification of metallic alloys, including a brief description of state-of-the-art experiments used for model validation. We describe how phase-field models can cope with the dual challenge of carrying out simulations on experimentally relevant length- and time scales and incorporating nonequilibrium effects at the solid–liquid interface that become dominant at rapid rates. We present selected results, illustrating how phase-field simulations have yielded unprecedented insights into high-velocity interface dynamics, shedding new light on both the absolute stability limit and the formation of banded microstructures that are a hallmark of rapid alloy solidification near this limit. We also discuss state-of-the-art experiments used to validate those insights. Graphical abstract

36 MATERIALS SCIENCE↗
NASA NTRS1982

A model for mercury orificed hollow cathodes - Theory and experiment

A phenomenological model is developed which provides a qualitative description of the basic physical processes taking place within a mercury orifice hollow cathode. This model can be used to predict, to first order, the important cathode operating parameters such as emission length and insert temperature. By assuming an idealized ion production region within which most of the plasma processes are concentrated, the model can be expressed analytically as a simple set of equations which relate cathode dimensions and specifiable operating conditions, such as mass flow rate and discharge current, to such important parameters as insert temperature and plasma properties. A comparison of theoretical and experimental results shows that, if the excited state energy flux is neglected, the model provides relatively accurate predictions of emission length, emission surface temperature, plasma density, and fraction of discharge current due to volume ionization

Siegfried, D. E.↗
NASA NTRS1986

SR-7A aeroelastic model design report

A scale model was designed to simulate the aeroelastic characteristics and performance of the 2.74 meter (9 ft.) diameter SR-7L blade. The procedures used in this model blade design are discussed. Included in this synopsis is background information concerning scaling parameters and an explanation of manufacturing limitations. A description of the final composite model blade, made of titanium, fiberglass, and graphite, is provided. Analytical methods for determining the blade stresses, natural frequencies and mode shapes, and stability are discussed at length.

Nagle, D.↗
NASA NTRS2016

Africa's Megafans and Their Tectonic Setting

Megafans are a really extensive continental sediment bodies, fluvially derived, and fan-shaped in planform. Only those >80 km long were included in this study. Africa's megafans were mapped for purposes of both comprehensive geomorphic description and as a method of mapping by remote sensing large probable fluvial sediment bodies (we exclude sediment bodies deposited in well defined, modern floodplains and coastal deltas). Our criteria included a length dimension of >80 km and maximum width >40 km, partial cone morphology, and a radial drainage pattern. Visible and especially IR imagery were used to identify the features, combined with topographic SRTM data. We identified 99 megafans most of which are unstudied thus far. Their feeder rivers responsible for depositing megafan sediments rise on, and are consequent drainages oriented down the slopes of the swells that have dominated African landscapes since approximately 34 Ma (the high points in Africa's so-called basin-and-swell topography [1]). Most megafans (66%) have developed along these consequent rivers relatively near the swell cores, oriented radially away from the swells. The vast basins between the swells provide accommodation for megafan sediment wedges. Although clearly visible remotely, most megafans are inactive as a result of incision by the feeder river (which then no longer operates on the fan surface). Two tectonic settings control the location of Africa's megafans, 66% on swell flanks, and 33% related to rifts. (i) Swell flanks Most megafans are apexed relatively near the core of the parent swell, and are often clustered in groups: e.g., six on the west and north flanks of the Hoggar Swell (Algeria), seven on the north and south flanks of the Tibesti Swell (Libya-Chad borderlands), twelve on the west flank of the Ethiopian Swell, four on the east flank of the East African Swell (Kenya), Africa's largest, and eight around Angola's Bié Swell (western Zambia, northern Namibia). A cluster of possible fans lies on the western margin of the Congo Basin (Mayombe Swell), and on the coastal slopes of the Namibia Swell. Sheer size may have militated aginst the recognition of many megafans: the largest in the Sahara are the Teghahart (378 km, Hoggar Swell, Algeria), and the Wadi Albalata (340 km, Uweinat Swell, Egypt). In southern Africa the largest are the Cubango (320 km, Bié Swell, Angola/ Namibia), and the Limpopo (230 km, Mozambique). (ii) Rift zones (a) Steer's horns basins-wide depressions centered on rifts. The largest contiguous group (n=14) developed in a steer's-horns basin occupies the wide Muglad depression (200-350 km, South Sudan). Four rift-related megafans lie SE of Lake Chad (Chad). Nine megafans occupy the complex Anza Rift in Kenya/South Somalia. The Salamat megafan (Chad), is unusual because it oriented parallel with the linked Salamat, Doseo and Doba rift axes, and is consequently one of the longest in Africa (465 km). (b) Rift depressions sensu stricto. Most rifts are too narrow to provide a transverse dimension large enough to accommodate megafans. Although well-known, the Okavango Rift (NW Botswana, NE Namibia) is unique in Africa in hosting three megafans within identifiable faulted margins. The Nile megafan is Africa's largest (476 km) and comprises the vast Sudd wetland (South Sudan). An explanation for its remarkable size may be its location in a depression at the junction of two conducive tectonic zones, the East African Swell margin and the Muglad steer's-horns depression. Discharge of the River Nile, the largest in the region, has allowed the Nile megafan to outcompete neighboring megafans for space.

Wilkinson, M. J.↗
DOE OSTI2020

Paraburkholderia solitsugae sp. nov. and Paraburkholderia elongata sp. nov., phenolic acid-degrading bacteria isolated from forest soil and emended description of Paraburkholderia madseniana

Two bacterial strains, 1N T and 5N T , were isolated from hemlock forest soil using a soluble organic matter enrichment. Cells of 1N T (0.65×1.85 µm) and 5N T (0.6×1.85 µm) are Gram-stain-negative, aerobic, motile, non-sporulating and exist as single rods, diplobacilli or in chains of varying length. During growth in dilute media (≤0.1× tryptic soy broth; TSB), cells are primarily motile with flagella. At higher concentrations (≥0.3× TSB), cells of both strains increasingly form non-motile chains, and cells of 5N T elongate (0.57×~7 µm) and form especially long filaments. Optimum growth of 1N T and 5N T occurred at 25–30 °C, pH 6.5–7.0 and <0.5% salinity. Results of comparative chemotaxonomic, genomic and phylogenetic analyses revealed that 1N T and 5N T were distinct from one another and their closest related type strains: Paraburkholderia madseniana RP11 T , Paraburkholderia aspalathi LMG 27731 T and Paraburkholderia caffeinilytica CF1 T . The genomes of 1N T and 5N T had an average nucleotide identity (91.6 and 91.3%) and in silico DNA–DNA hybridization values (45.8%±2.6 and 45.5%±2.5) and differed in functional gene content from their closest related type strains. The composition of fatty acids and patterns of substrate use, including the catabolism of phenolic acids, also differentiated strains 1N T and 5N T from each other and their closest relatives. The only ubiquinone present in strains 1N T and 5N T was Q-8. The major cellular fatty acids were C 16 : 0 , 3OH-C 16 : 0 , C 17 : 0 cyclo, C 19 : 0 cyclo ω8 c and summed features 2 (3OH-C 14 : 0 / C 16 : 1 iso I), 3 (C 16 : 1 ω6 c /ω7 c ) and 8 (C 18 : 1 ω7 c /ω6 c ). A third bacterium, strain RL16-012-BIC-B, was isolated from soil associated with shallow roots and was determined to be a strain of P. madseniana (ANI, 98.8%; 16S rRNA gene similarity, 100%). Characterizations of strain RL16-012-BIC-B (DSM 110723=LMG 31706) led to proposed emendments to the species description of P. madseniana . Our polyphasic approach demonstrated that strains 1N T and 5N T represent novel species from the genus Paraburkholderia for which the names Paraburkholderia solitsugae sp. nov. (type strain 1N T =DSM 110721 T =LMG 31704 T ) and Paraburkholderia elongata sp. nov. (type strain 5N T =DSM 110722 T =LMG 31705 T ) are proposed.

Microbiology↗
DOE OSTI2024

Bragg-Primakoff axion photoconversion in crystal detectors

Abstract Axions and axion-like pseudoscalar particles with dimension-5 couplings to photons exhibit coherent Primakoff scattering with ordered crystals at keV energy scales, making for a natural detection technique in searches for solar axions. We find that there are large suppressive corrections, potentially greater than a factor of$$ \mathcal{O} $$ O (10 3 ), to the coherent enhancement when taking into account absorption of the final state photon. This effect has already been accounted for in light-shining-through-wall experiments through the language of Darwin classical diffraction, but is missing from the literature in the context of solar axion searches that use a matrix element approach. We extend the treatment of the event rate with a heuristic description of absorption effects to bridge the gap between these two languages. Furthermore, we explore the Borrmann effect of anomalous absorption in lifting some of the event rate suppression by increasing the coherence length of the conversion. We study this phenomenon in Ge, NaI, and CsI crystal experiments and its impact on the projected sensitivities of SuperCDMS, LEGEND, and SABRE to the solar axion parameter space. Lastly, we comment on the reach of multi-tonne scale crystal detectors and strategies to maximize the discovery potential of experimental efforts in this vein.

Physics↗
DOE OSTI2024

Biomolecular condensates form spatially inhomogeneous network fluids

The functions of biomolecular condensates are thought to be influenced by their material properties, and these will be determined by the internal organization of molecules within condensates. However, structural characterizations of condensates are challenging, and rarely reported. Here, we deploy a combination of small angle neutron scattering, fluorescence recovery after photobleaching, and coarse-grained molecular dynamics simulations to provide structural descriptions of model condensates that are formed by macromolecules from nucleolar granular components (GCs). We show that these minimal facsimiles of GCs form condensates that are network fluids featuring spatial inhomogeneities across different length scales that reflect the contributions of distinct protein and peptide domains. The network-like inhomogeneous organization is characterized by a coexistence of liquid- and gas-like macromolecular densities that engenders bimodality of internal molecular dynamics. These insights suggest that condensates formed by multivalent proteins share features with network fluids formed by systems such as patchy or hairy colloids.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Location and thermal evolution of the pseudogap due to spin fluctuations

We study pseudogap behavior in a metal near a spin density wave (SDW) instability due to thermal magnetic fluctuations. We consider the t–t' Hubbard model on a square lattice at a finite doping, at intermediate coupling strength, and analyze the thermal evolution of the electron spectral function between a SDW ordered state at low temperatures and a normal Fermi liquid at high temperatures. We argue that for proper description of the pseudogap one needs to sum up infinite series of diagrams for both the fermionic self-energy and the SDW order parameter in the SDW state or the magnetic correlation length in the paramagnetic state. We use the eikonal approach to sum up an infinite series of diagrammatic contributions from thermal fluctuations. Earlier studies found that in the SDW state the spectral function A k (ω) of a hot fermion at a finite T is exponentially small below the energy scale Δ(T), which scales with SDW order and vanishes at the ordering temperature T N , and has a hump at a larger frequency Δ PG , comparable to the zero-temperature SDW gap Δ(T = 0). We argue that the hump, which we associate with the pseudogap, survives in some T range above T N . We show that this range is split by regions of strong and weak pseudogap behavior. In the first region, Δ PG is weakly temperature dependent, despite the fact that it comes from thermal fluctuations. Such a behavior has been seen in numerical studies of the Hubbard model. We show that to obtain it one needs to go beyond the one-loop approximation and sum up the infinite series of diagrams. In the second regime, Δ PG decreases with increasing T and eventually vanishes. Here, we further argue that a magnetic pseudogap at a finite T emerges only if the ground state is magnetically ordered. We present the phase diagram and apply the results to high-T c cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Fractal Characterization of Multimodal, Multiscale Images of Shale Rock Fracture Networks

An array of multimodal and multiscale images of fractured shale rock samples and analogs was collected with the aim of improving the numerical representation of fracture networks. 2D and 3D reconstructions of fractures and matrices span from 10 –6 to 100 m. The origin of the fracture networks ranged from natural to thermal maturation to hydraulically induced maturation. Images were segmented to improve fracture identification. Then, the fractal dimension and length distribution of the fracture networks were calculated for each image dataset. The resulting network connectivity and scaling associations are discussed at length on the basis of scale, sample and order of magnitude. Fracture network origin plays an important role in the resulting fracture systems and their scaling. Rock analogs are also evaluated using these descriptive tools and are found to be faithful depictions of maturation-induced fracture networks.

58 GEOSCIENCES↗
NASA NTRS1994

Fan Noise Research at NASA

Results of recent NASA research to reduce aircraft turbofan noise are described. As the bypass ratio of a turbofan engine increases from five to as much as 20, the dominant source of engine noise is the fan. A primary mechanism of tone noise generation is the rotor blade wakes interacting with downstream stator vanes. Methods of analyzing rotor stator tone noise generation are described and sample results are given. The role of an acoustic modal description is emphasized. Wind tunnel tests of model fans and nacelles are described including a novel rotating microphone technique for modal measurement. Sample far field results are given showing the effects of inlet length, and modal measurements are shown which point to a new generation mechanism. Concepts for active fan noise control at the source are addressed. Implications of the research which have general relevance to fan noise generation and control are discussed.

Groeneweg, John F.↗
NASA NTRS1994

Fan noise research at NASA

Results of recent NASA research to reduce aircraft turbofan noise are described. As the bypass ratio of a turbofan engine increases from 5 to as much as 20, the dominant source of engine noise is the fan. A primary mechanism of tone noise generation is the rotor blade wakes interacting with downstream stator vanes. Methods of analyzing rotor-stator tone noise generation are described and sample results are given. The role of an acoustic modal description is emphasized. Wind tunnel tests of model fans and nacelles are described including a novel rotating microphone technique for modal measurement. Sample far field results are given showing the effects of inlet length, and modal measurements are shown which point to a new generation mechanism. Concepts for active fan noise control at the source are addressed. Implications of the research which have general relevance to fan noise generation and control are discussed.

Groeneweg, John F.↗
DOE OSTI2020

Suppression of superconducting parameters by correlated quasi-two-dimensional magnetic fluctuations

In this work, we consider a clean layered magnetic superconductor in which a continuous magnetic transition takes place inside a superconducting state. We assume that the exchange interaction between superconducting and magnetic subsystems is weak so that superconductivity is not destroyed at the magnetic transition. A representative example of such material is Rb Eu Fe 4 As 4 . We investigate the suppression of the superconducting gap and superfluid density by correlated magnetic fluctuations in the vicinity of the magnetic transition. The influence of nonuniform exchange field on superconducting parameters is very sensitive to the relation between the magnetic correlation length ξ h and superconducting coherence length ξ s defining the ‘scattering’ ( ξ h < ξ s ) and ‘smooth’ ( ξ h > ξ s ) regimes. As a small uniform exchange field does not affect the superconducting gap and superfluid density at zero temperature, smoothening of the spatial variations of the exchange field reduces its effects on these parameters. We develop a quantitative description of this ‘scattering-to-smooth’ crossover for the case of quasi-two-dimensional magnetic fluctuations realized in Rb Eu Fe 4 As 4 . Since the magnetic-scattering energy scale is comparable with the gap in the crossover region, the standard quasiclassical approximation is not applicable and full microscopic treatment is required. We find that the corrections to both the gap and superfluid density increase proportionally to ξ h until it remains much smaller than ξ s . In the opposite limit, when the correlation length exceeds the coherence length both parameters have much weaker dependence on ξ h . Moreover, the gap correction may decrease with increasing of ξ h in the immediate vicinity of the magnetic transition if it is located at temperature much lower than the superconducting transition. We also find that the crossover between the two regimes is unexpectedly broad: The standard scattering approximation becomes sufficient only when ξ h is substantially smaller than ξ s .

36 MATERIALS SCIENCE↗
NASA NTRS1963

PARTICIPATION OF THE SOLID PHASE IN THE OSCILLATORY BURNING OF SOLID ROCKET PROPELLANTS

An experimental study of the interaction between the solid and gas phases during oscillatory burning of solid propellants has been undertaken with the objective of exploring the validity of the complex theory describing the phenomenon. The apparatus employed was a side-vented, cylindrical vessel with an end-burning propellant grain closely fitted in one end and provision for maintaining the burning zone at a fixed position. Pressure oscillations both at the gas-zone end plate and beneath the grain were recorded. Energy dissipation in the solid propellant, isolated from other losses in the system, was determined from the growth rate constants of the amplitudes of pressure oscillation for grains of varying lengths. The efficiency of acoustical energy or absorption by the grain was found to be maximum when the oscillations are at frequencies close to the natural frequency of the grain. These results confirm the description of oscillatory burning by the acoustical theory in its broad generalizations.

GAS PHASE↗
NASA NTRS2001

Modeling of Turbulent Flow in Electromagnetically Levitated Metal Droplets

This article details an effort to improve the understanding and prediction of turbulent flow inside a droplet of molten metal levitated in an electromagnetic field. It is shown that the flow field in a test case, a nickel droplet levitated under microgravity conditions, is in the transitional regime between laminar and turbulent flow. Past research efforts have used laminar, enhanced viscosity, and k-epsilon turbulence models to describe the flow. The method highlighted in our study is the renormalization group (RNG) algorithm. We show that an accurate description of the turbulent eddy viscosity is critical in order to obtain realistic velocity fields, and that the turbulent eddy viscosity cannot be uniform in levitated droplets. The RNG method does not impose isotropic length or time scales on the flow field, thus allowing such nonuniform features to be captured. A number of other materials processing applications exhibit similarly complex flow characteristics, such as highly recirculating, transitional, and free surface flows, for which this modeling approach may prove useful.

Berry, S.↗
DOE OSTI2024

Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review

Owing to their exceptional properties, hard materials such as advanced ceramics, metals and composites have enormous economic and societal value, with applications across numerous industries. Understanding their microstructural characteristics is crucial for enhancing their performance, materials development and unleashing their potential for future innovative applications. However, their microstructures are unambiguously hierarchical and typically span several length scales, from sub-ångstrom to micrometres, posing demanding challenges for their characterization, especially for in situ characterization which is critical to understanding the kinetic processes controlling microstructure formation. This review provides a comprehensive description of the rapidly developing technique of ultra-small angle X-ray scattering (USAXS), a nondestructive method for probing the nano-to-micrometre scale features of hard materials. USAXS and its complementary techniques, when developed for and applied to hard materials, offer valuable insights into their porosity, grain size, phase composition and inhomogeneities. We discuss the fundamental principles, instrumentation, advantages, challenges and global status of USAXS for hard materials. Using selected examples, we demonstrate the potential of this technique for unveiling the microstructural characteristics of hard materials and its relevance to advanced materials development and manufacturing process optimization. We also provide our perspective on the opportunities and challenges for the continued development of USAXS, including multimodal characterization, coherent scattering, time-resolved studies, machine learning and autonomous experiments. Our goal is to stimulate further implementation and exploration of USAXS techniques and inspire their broader adoption across various domains of hard materials science, thereby driving the field toward discoveries and further developments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development and Applications of an eReaxFF Force Field for Graphitic Anodes of Lithium-Ion Batteries

Graphene is one of the most promising materials for lithium-ion battery anodes due to its superior electronic conductivity, high surface area for lithium intercalation, fast ionic diffusivity and enhanced specific capacity. A reliable description of many battery processes requires an explicit description of electrochemical interactions involving electrons. A detailed atomistic modeling of electronic conduction and non-zero voltage simulations of graphitic materials require the inclusion of an explicit electronic degree of freedom. To enable large length- and time-scale simulations of electron conduction in graphitic anodes, we developed an eReaxFF force field concept describing graphitic materials with an explicit electron. The newly developed force field, verified against quantum chemistry-based data describing, amongst others, electron affinities and equation of states, reproduces the qualitative behavior of electron conductivity in pristine and imperfect graphitic materials at different applied temperatures and voltages. In addition, excess electron localization near a defect site estimated from eReaxFF simulations agree quite well with the corresponding density functional theory calculations. Here, our eReaxFF simulations show the initiation of lithium-metal-plating driven by electron transfer from the graphene surface to the exposed lithium ions demonstrating the method’s potential for studying lithium-graphene interactions with explicit electrons and explain many unresolved electrode and electrode-electrolyte interface processes.

25 ENERGY STORAGE↗