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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys: Lattice dynamics and thermoelectric properties of nc Si-Ge alloys

The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon–germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low-temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000°C. A peak figure of merit zT=0.88 at 900°C is observed and is comparatively insensitive to the aforementioned parameter variations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the Ion Precipitation due to Field Line Curvature (FLC) and EMIC Wave Scattering and Their Subsequent Impact on Ionospheric Electrodynamics

Both field line curvature (FLC) and electromagnetic ion cyclotron (EMIC) wave scattering are believed to be associated with energetic ion precipitation, but their relative contributions to ionospheric ion precipitation and subsequent effects are still unclear. Here, in this study, by using a kinetic ring current model, we investigate their impact on the ionosphere from two aspects: the global distribution of ion precipitation and resulting ionospheric conductance. Our results show that the intensity and coverage of ion precipitation due to EMIC waves are larger than that due to FLC scattering, while the latter mostly contributes to ion precipitation in outer regions (L > 4–5). We then estimate the conductance with empirical models using the simulated ion precipitation energy flux. When the EMIC wave associated proton precipitation is included, the conductance is significantly enhanced in the dusk-to-midnight sector and has a wide magnetic latitude (MLAT) range from around 52° to 62°, considerably altering the electric potential in the dusk sector, which further influences particle dynamics in the magnetosphere. On the contrary, the proton precipitation caused by FLC scattering only occurs at higher latitudes above MLAT = 60° and the corresponding conductance is slightly enhanced at midnight, with negligible influence on the convective electric potential. Although electron precipitation-associated conductance is predominant globally, the results show that proton precipitation can also play an important role in ionospheric electrodynamics, especially when EMIC wave-associated precipitating proton energy flux exceeds that of electrons in the dusk sector, a region where many subauroral coupling processes occur.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions

The development of predictive models of minor element incorporation in crystalline carbonate end products requires an understanding of the fundamental controls on metastable intermediate phase composition. In this study, we used small-angle X-ray scattering (SAXS), X-ray pair distribution function (PDF), thermogravimetric analysis (TGA), inductively coupled plasma mass spectrometry (ICP-MS), and transmission electron microscopy (TEM) to determine the composition-dependent density of an amorphous calcium–strontium carbonate (ACSC) solid solution. The amorphous calcium carbonate (ACC) and strontium carbonate (ASC) measured densities were ρ ACC = 2.19 ± 0.04 g/cm 3 and ρ ASC = 2.97 ± 0.05 g/cm 3 . Throughout our work, the experiments showed a dependence of the water content of the amorphous solid solution on the Sr mole fraction. An equation that relates the molar volume to the average cation radius, the carbonate ion radius, and the water volume was parameterized for hydrated crystalline carbonates and predicted well the molar volume of the ACSC solid solution. This finding indicates that, as for hydrated crystalline carbonates, the molar volumes of amorphous carbonates are additive and that water is a structural component of ACSC. Ab initio molecular dynamics (AIMD) simulations of the ACSC solid solutions showed strong linear correlations between calculated molar volumes and Sr and H 2 O contents, thus supporting the experimental results. In conclusion, our findings highlight the need to consider the full CaCO 3 –MeCO 3 –H 2 O ternary when quantifying metal cation incorporation in ACC.

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

Dynamic Stabilization of Metal Oxide–Water Interfaces

The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe 2 O 3 ) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the ($1\bar{10}2 $) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locations and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pK a prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.

58 GEOSCIENCES↗
NASA NTRS2005

A Dynamic Fountain Model for Lunar Dust

During the Apollo era of exploration it was discovered that sunlight was scattered at the terminators giving rise to horizon glow and streamers above the lunar surface. This was observed from the dark side of the Moon during sunset and sunrise by both surface landers and astronauts in orbit. These observations were quite unexpected, as the Moon was thought to be a pristine environment with a negligible atmosphere or exosphere. Subsequent investigations have shown that the sunlight was most likely scattered by electrostatically charged dust grains originating from the surface. It has since been demonstrated that this dust population could have serious implications for astronomical observations from the lunar surface. The lunar surface is electrostatically charged by the Moon s large-scale interaction with the local plasma environment and the photoemission of electrons due to solar ultra-violet (UV) light and X-rays. The like-charged surface and dust grains then act to repel each other, such that under certain conditions the dust grains are lifted above the surface. We present a dynamic fountain model which can explain how sub-micron dust is able to reach altitudes of up to approximately 100 km above the lunar surface. Previous static dust levitation models are most applicable to the heavier micron-sized grains in close proximity proximity to the surface, but they cannot explain the presence of extremely light grains at high altitudes. If we relax the static constraint applied to previous models, and instead assume that the grains are in constant motion (under the action of dynamic forces), a new picture emerges for the behavior of sub-micron lunar dust.

Stubbs, T. J.↗
DOE OSTI2026

In Situ High-Temperature Ultrafast Electron Diffraction through Integrated Furnace and MEMS Platforms

Temperature fundamentally governs phase stability, defect evolution, and transport behavior in materials. Despite its central role, direct measurements of structural evolution at elevated temperatures on ultrafast timescales have remained limited. Here, we report the design, integration, and validation of 2 complementary in situ heating platforms that substantially extend the thermal operating range of ultrafast electron diffraction (UED). A compact furnace-type heating stage enables stable diffraction measurements from room temperature to 800 K with ±0.1 K stability under ultrahigh vacuum, achieved through multi-sensor feedback control, dual air-cooling channels, and a thermally isolated motion stage. In parallel, a microelectromechanical system (MEMS)-based heating platform provides rapid thermal response and access to extreme temperatures ≥1,373 K with ±0.1 K stability over hundreds-micrometer regions while supporting simultaneous electrical biasing for electrothermal coupling studies. Absolute temperature calibration is established using diffraction-based thermometry via aluminum lattice expansion and independently validated through in situ melting of bismuth thin films. UED measurements further reveal pronounced temperature-dependent nonequilibrium lattice dynamics in bismuth, including modifications to electron–phonon coupling and Debye–Waller behavior, as well as enhanced ultrafast diffuse scattering in aluminum at elevated temperatures. Together, these developments establish a practical framework for quantitative, time-resolved studies of temperature-driven kinetics and nonequilibrium structural dynamics under extreme thermal environments.

Bai, Qianqian [Chinese Academy of Sciences (CAS), ↗
NASA NTRSDate not supplied

Fiber-Based Multi-Resolution Imaging and Multidimensional X-ray Diagnostics for Ejecta Dynamics in Plume Surface Interactions

The interaction of a rocket exhaust plume with a particulate-laden surface creates a complex, multiphase flow field that can destabilize the vehicle and damage nearby equipment. This study investigates two methods for capturing the particulate dynamics of plume-surface interaction (PSI): optical fiber-based multi-resolution Mie scattering and multi-dimensional X-ray radiography. Mie scattering was used to track PSI-interacted particles, trace their paths, and measure velocities. While effective for the jet periphery and early PSI stages, the technique becomes limited as the scattering cross-section increases over time due to particle displacement from the soil bed, causing the core to become optically dense and appear as a luminous, opaque region. To address this, X-ray radiography was explored as a complementary method for visualizing the optically dense core. PSI experiments were conducted with both reacting and non-reacting jets to evaluate these approaches across a range of optical and flow parameters. The results demonstrated the capability of the fiber-based multi-resolution imaging system to capture simultaneous fields of view at varying magnifications (1x, 2x, 4x), and the ability of X-ray imaging to penetrate the optically dense plume, revealing flow structures that would otherwise be obscured in scattering-based methods. Data were collected for various PSI parameters, including three different heights above the surface, to analyze the ejecta properties and the plume’s temporal evolution. These results provide the first imaging strategy capable of resolving flow structures over a wide spatial dynamic range while also offering the first visualization of the optically dense core.

Ejecta↗
DOE OSTI2026

Neutron Scattering in Sodium-Ion Battery Research: Progress and Prospects

Sodium-ion batteries have attracted renewed interest in recent years and are widely studied as a complementary power source to Li-ion batteries for large-scale stationary energy storage and small electric vehicles. Compared with Li-ion batteries, Na-ion batteries offer several advantages, including elemental abundance, lower cost, improved safety, and better low-temperature performance. An in-depth understanding of Na-ion batteries across multiple length and time scales has further accelerated the rapid development of this technology. Among the various advanced characterization techniques used to study Na-ion batteries, neutron scattering has gained significant traction in recent years. It has become a powerful and versatile tool for probing structure, morphology, and sodium-ion dynamics over a wide range of length and time scales. In this article, we will briefly review the development of neutron scattering technology and highlight recent advances in applying neutron-based techniques—including neutron diffraction, total scattering, small-angle scattering, quasi-elastic/inelastic scattering, and neutron imaging—to Na-ion battery materials. We also provide perspectives on future technique developments, particularly in the realm of in situ and operando neutron scattering characterization, and discuss how these approaches could further enhance our understanding of Na-ion battery systems.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗
DOE OSTI2017

Galaxy Cluster Mass Reconstruction Project – III. The impact of dynamical substructure on cluster mass estimates

With the advent of wide-field cosmological surveys, we are approaching samples of hundreds of thousands of galaxy clusters. While such large numbers will help reduce statistical uncertainties, the control of systematics in cluster masses is crucial. Here we examine the effects of an important source of systematic uncertainty in galaxy-based cluster mass estimation techniques: the presence of significant dynamical substructure. Dynamical substructure manifests as dynamically distinct subgroups in phase-space, indicating an ‘unrelaxed’ state. This issue affects around a quarter of clusters in a generally selected sample. We employ a set of mock clusters whose masses have been measured homogeneously with commonly used galaxy-based mass estimation techniques (kinematic, richness, caustic, radial methods). We use these to study how the relation between observationally estimated and true cluster mass depends on the presence of substructure, as identified by various popular diagnostics. We find that the scatter for an ensemble of clusters does not increase dramatically for clusters with dynamical substructure. However, we find a systematic bias for all methods, such that clusters with significant substructure have higher measured masses than their relaxed counterparts. This bias depends on cluster mass: the most massive clusters are largely unaffected by the presence of significant substructure, but masses are significantly overestimated for lower mass clusters, by ~ 10 percent at 10 14 and ≳ 20 percent for ≲ 10 13.5 . Finally, the use of cluster samples with different levels of substructure can therefore bias certain cosmological parameters up to a level comparable to the typical uncertainties in current cosmological studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

C–H Functionalization of Polyolefins to Access Reprocessable Polyolefin Thermosets

Upcycling plastic waste into reprocessable materials with performance-advantaged properties would contribute to the development of a circular plastics economy. Here, we modify branched polyolefins and postconsumer polyethylene through a versatile C–H functionalization approach using thiosulfonates as a privileged radical group transfer functionality. Cross-linking the functionalized polyolefins with polytopic amines provided dynamically cross-linked polyolefin networks enabled by associative bond exchange of diketoenamine functionality. A combination of resonant soft X-ray scattering and grazing incidence X-ray scattering revealed hierarchical phase morphology in which diketoenamine-rich microdomains phase-separate within amorphous regions between polyolefin crystallites. The combination of dynamic covalent cross-links and microphase separation results in useful and improved mechanical properties, including a ~4.5-fold increase in toughness, a reduction in creep deformation at temperatures relevant to use, and high-temperature structural stability compared to the parent polyolefin. The dynamic nature of diketoenamine cross-links provides stress relaxation at elevated temperatures, which enabled iterative reprocessing of the dynamic covalent polymer network with little cycle-to-cycle property fade. Finally, the ability to convert polyolefin waste into a reprocessable thermoformable material with attractive thermomechanical properties provides additional optionality for upcycling to enable future circularity.

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

Descattering of giant pulses in PSR B1957+20

The interstellar medium scatters radio waves, which causes pulsars to scintillate. For intrinsically short bursts of emission, the observed signal should be a direct measurement of the impulse response function. We show that this is indeed the case for giant pulses from PSR B1957+20: from baseband observations at 327 MHz, we demonstrate that the observed voltages of a bright pulse allow one to coherently descatter nearby pulses. We find that while the scattering timescale is 12.2 μs, the power in the descattered pulses is concentrated within a span almost two orders of magnitude shorter, of ≲200 ns. This sets an upper limit to the intrinsic duration of the giant pulses. We verify that the response inferred from the giant pulses is consistent with the scintillation pattern obtained by folding the regular pulsed emission, and that it decorrelates on the same timescale, of 84 s. In principle, with large sets of giant pulses, it should be possible to constrain the structure of the scattering screen much more directly than with other current techniques, such as holography on the dynamic spectrum and cyclic spectroscopy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Thermal transport at (001) twist grain boundaries in UO{sub 2}

The thermal conductivity of the nuclear fuels critically affects performance and safety of the nuclear reactor and thus continues to attract interest of engineers and researches. In spite of the large volume of experimental data on the thermal transport properties in UO{sub 2}, new discoveries in recent years include anisotropic thermal conductivity, and unexpectedly large contribution of the optical phonons to thermal transport. On the other hand, advances in computer power allow to simulate directly from atomic level the effect of structural defects such as grain boundaries, dislocations and pores on the thermal conductivity in UO{sub 2}. Unfortunately, such simulations do not provide detailed information about phonon scattering processes, which are important for the complete understanding of the thermal transport and generation of the physics-based thermal transport models in nuclear performance codes. In this work, we apply phonons wave-packet (PWD) molecular dynamics simulation technique in order to elucidate the individual phonons contribution to the thermal transport through the grain boundaries (GB) in UO{sub 2}. In this work we elucidated the effect of the grain boundary atomic structure on the details of the thermal conductance through the interface. Namely, we demonstrated that transmission coefficient as a function of the wave vector is a strong function of the disorder at the interface: for ideally structured GBs it has sharp peaks and pronounced valleys. Such structure disappears upon introduction of the disorder near the interface, and as a result transmission coefficients behave very similarly between GBs of different misorientation, but the same degree of disorder. Kapitza conductance through these GBs is also nearly identical. It is unlikely for experimentally observed GBs to be atomically sharp, and thus Kapitza conductance in polycrystalline UO{sub 2} can be considered misorientation independent with good accuracy, and it does not to be accounted for in physics-based thermal transport model for fuel performance codes. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2007

Effect of EMIC Wave Normal Angle Distribution on Relativistic Electron Scattering Based on the Newly Developed Self-consistent RC/EMIC Waves Model by Khazanov et al. [2006]

It is well known that the effects of EMIC waves on RC ion and RB electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. Therefore, realistic characteristics of EMIC waves should be properly determined by modeling the RC-EMIC waves evolution self-consistently. Such a selfconsistent model progressively has been developing by Khaznnov et al. [2002-2006]. It solves a system of two coupled kinetic equations: one equation describes the RC ion dynamics and another equation describes the energy density evolution of EMIC waves. Using this model, we present the effectiveness of relativistic electron scattering and compare our results with previous work in this area of research.

Khazanov, G. V.↗
DOE OSTI2026

Local Chain Dynamics in Sequence-Controlled Polymers as a Tunable Handle for Rare Earth Sequestration

Chain dynamics govern the intricate behaviors of proteins, underpinning functions such as catalysis, recognition, and stimulus response, and are an increasingly appreciated aspect of structure–function relationships. Analogously, manipulating chain dynamics and structure in abiotic polymers via sequence control is an exciting, yet underexplored, strategy for improving material functions. In this work, we report a systematic study relating the sequence of polymeric sequestrants to their structure and dynamics, as well as to their binding affinity and selectivity for model substrates, rare earth elements (REEs). A series of sequence-controlled polymers with metal chelating, solubilizing, and structure forming monomers was synthesized via multiblock polymerization, yielding compositionally identical polymers with spectroscopically resolved domains and distinct morphologies. Using a combination of small-angle X-ray scattering and 19 F NMR relaxometry measurements, we connected differences in polymer structure and dynamics to polymer sequence variables such as the patchiness (density) of the structure forming monomer and the location of the chelating monomer. Furthermore, we found that, relative to calcium, all polymers in the series collapse more and have slower dynamics when binding REEs (lanthanum and lutetium) , though the extent of these effects were sequence-dependent and localized to specific domains within the polymer. Notably, sequence-controlled polymers that exhibited the largest conformational and dynamic changes upon binding REEs also bound REEs with the greatest affinity and modest selectivity. Collectively, these results correlate monomer patterning with dynamics, morphology, and REE binding performance en route to the development of efficient and selective macromolecular chelators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Intramolecular structure and dynamics in computationally designed peptide-based polymers displaying tunable chain stiffness

Here, polymers assembled using computationally designed coiled coil bundlemers display tunable stiffness via control of interbundlemer covalent connectivity as confirmed using small-angle neutron scattering. Neutron spin echo spectroscopy reveals that rigid rod polymers show a decay rate Γ~Q 2 (Q is the scattering vector) expected of straight cylinders. Semirigid polymers assembled using bundlemers linked via 4-armed organic linker show flexible segmental dynamics at mid-Q and Γ~Q 2 behavior at high Q. The results give insight into linker flexibility-dependent interbundlemer dynamics in the hybrid polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Pattern-enhanced Resonant Soft X-ray Scattering for Operando monitoring of electrochemical solid-liquid interfaces

Unveiling interfaces at sub-nanometer scales is essential for advancing the understanding of complex chemical transformations. However, characterizing solid-liquid interfaces with high dimensional sensitivity and temporal resolution remains challenging, due to their dynamic nature and inaccessibility by conventional probes. Here we present an approach, Pattern-enhanced Resonant Soft X-ray Scattering, to overcome the challenges. Rooted in a “sample-as-optics” philosophy, this technique utilizes precisely engineered line-grating nanopatterns to modulate near-field X-ray illumination, coherently enhancing scattering signals from the line-gratings. We implement the method using Ni line-grating nanopatterns in electrochemical water oxidation. The periodic nanostructures serve as diffractive optical elements to reveal the Ni oxidation gradients and structural dynamics at the electrode-electrolyte interfaces. Finite-element simulations corroborate the observed trends by modeling variations in compositions and structures during electrocatalysis. Through integrating advanced sample design with coherent wave nature of soft X-rays, our approach opens accessible pathways to operando exploring chemical evolution and sub-nanometer dimensional variations simultaneously in electrochemical systems. This non-destructive method is efficient and element-specific, making it valuable for probing chemical and dimensional dynamics with appropriate modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Flat Analyzer Polycapillary Spectrometer for X-ray Absorption Spectroscopy of Dilute Transition Metals at X-ray-Free Electron Lasers

X-ray absorption spectroscopy (XAS) coupled with highly intense pulses from an X-ray-free electron laser (XFEL) can be used to track ultrafast chemical dynamics. Nonetheless, measurements for dilute samples (≤1 mM) have been exceptionally challenging, as scattering background signals dominate over the sample’s X-ray fluorescence. We show that femtosecond time-resolved XAS measurements of sub-millimolar transition metal solutions are now possible at the Linac Coherent Light Source (LCLS) using a high-throughput polycapillary XAS spectrometer, designed, developed, and commissioned at LCLS and the Stanford Synchrotron Radiation Lightsource (SSRL). The instrument integrates three polycapillary optics that collect and collimate X-ray fluorescence emitted from the interaction point with a high solid angle. X-ray collimated fluorescence is then selectively diffracted by coupled graphite analyzer crystals. As a result, the contribution of scattered photons is suppressed. Experiments at the Pt L 3 -edge on 0.1 mM aqueous K 2 PtCl 6 (delivered via a 100 μm liquid jet) were successfully performed in the laser pump X-ray probe configuration at the LCLS XCS and XPP instruments. We report the transient spectra of hexachloroplatinate within the first 10 ps after a 266 nm photoexcitation. We observed a short-lived reduced intermediate (≈2 ps). The polycapillary X-ray spectrometer at LCLS now enables the efficient study of the dynamics of ultradilute transition metals in solution. This capability opens the door to investigating plasmonic systems, photocatalysts, enzymes, and other scarce and dilute samples.

LCLS↗
DOE OSTI2020

Local self-motion of water through the Van Hove function

Here, we show that the self-part of the Van Hove Function the correlation function describing the dynamics of a single molecule of water can be determined through a high-resolution inelastic X-ray scattering experiment. The measurement of inelastic X-ray scattering up to 10 Å -1 makes it possible to convert the inelastic X-ray scattering spectra into the Van Hove function, and its self-part is extracted from the short-range correlations. The diffusivity estimated from the short-range dynamics of water molecules is different from the long-range diffusivity measured by other methods. This approach using the experimentally determined self-part of the Van Hove function will be useful to the study of the local dynamics of atoms and molecules in liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗