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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Temperature-Dependent Properties of Molten Li 2 BeF 4 Salt Using Ab Initio Molecular Dynamics

Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0–2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (~732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals

As an essential enzyme of SARS-CoV-2, the COVID-19 pathogen, main protease (M Pro ) is a viable target to develop antivirals for the treatment of COVID-19. By varying chemical compositions at both P2 and P3 positions and the N-terminal protection group, we synthesized 18 tripeptidyl M Pro inhibitors that contained also an aldehyde warhead and β-(S-2-oxopyrrolidin-3-yl)-alaninal at the P1 position. Systematic characterizations of these inhibitors were conducted, including their in vitro enzymatic inhibition potency, X-ray crystal structures of their complexes with M Pro , their inhibition of M Pro transiently expressed in 293T cells, and cellular toxicity and SARS-CoV-2 antiviral potency of selected inhibitors. These inhibitors have a large variation of determined in vitro enzymatic inhibition IC 50 values that range from 4.8 to 650 nM. Here, the determined in vitro enzymatic inhibition IC 50 values reveal that relatively small side chains at both P2 and P3 positions are favorable for achieving high in vitro M Pro inhibition potency, the P3 position is tolerable toward unnatural amino acids with two alkyl substituents on the α-carbon, and the inhibition potency is sensitive toward the N-terminal protection group. X-ray crystal structures of M Pro bound with 16 inhibitors were determined. In all structures, the M Pro active site cysteine interacts covalently with the aldehyde warhead of the bound inhibitor to form a hemithioacetal that takes an S configuration. For all inhibitors, election density around the N-terminal protection group is weak indicating possible flexible binding of this group to M Pro . In M Pro , large structural variations were observed on residues N142 and Q189. Unlike their high in vitro enzymatic inhibition potency, most inhibitors showed low potency to inhibit M Pro that was transiently expressed in 293T cells. Inhibitors that showed high potency to inhibit M Pro transiently expressed in 293T cells all contain O-tert-butyl-threonine at the P3 position. These inhibitors also exhibited relatively low cytotoxicity and high antiviral potency. Overall, our current and previous studies indicate that O-tert-butyl-threonine at the P3 site is a key component to achieve high cellular and antiviral potency for tripeptidyl aldehyde inhibitors of M Pro .

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Unpacking the drivers of diurnal dynamics of sun-induced chlorophyll fluorescence (SIF): Canopy structure, plant physiology, instrument configuration and retrieval methods

Sun-induced chlorophyll fluorescence (SIF) from spaceborne sensors is a promising tool for global carbon cycle monitoring, but its application is constrained by insufficient understanding of the drivers underlying diurnal SIF dynamics. SIF measurements from ground-based towers can reveal diurnal SIF dynamics across biomes and environmental conditions; however, meaningful interpretation of diurnal variations requires disentangling impacts from canopy structure, plant physiology, instrument configuration and retrieval methods, which often interact with and confound each other. This study aims to unpack these drivers using 1) concurrent ground and airborne canopy-scale and leaf-scale measurements at a corn field, 2) a mechanistic SIF model that explicitly considers the dynamics of photochemistry (via the fraction of open photosystem II reaction centers, qL) and photoprotection (via nonphotochemical quenching, NPQ) as well as their interactive dependence on the sub-canopy light environment, and 3) cross-comparison of SIF instrument configurations and retrieval methods. We found that crop row orientations and sun angles can introduce a distinctive midday dip in SIF in absence of stress, due to a midday drop of absorbed photosynthetically active radiation (APAR) when crop rows are north-south oriented. Canopy structure caused distinctive responses in both qL and NPQ at different positions within the vertical canopy that collectively influenced fluorescence quantum yield (Φ F ) at the leaf scale. Once integrated at the canopy scale, diurnal dynamics of both APAR and canopy escape probability (ε) are critical for accurately shaping diurnal SIF variations. While leaf-level qL and NPQ exhibited strong diurnal dynamics, their influence was attenuated at the canopy scale due to opposing effects on SIF at different canopy layers. Furthermore, different system configurations (i.e., bi-hemispherical vs. hemispherical-conical) and retrieval methods can bias the SIF magnitude and distort its diurnal shapes, therefore confounding the interpretation of inherent strength and dynamics of SIF emission. Our findings demonstrate the importance of crop row structures, interactive variations in canopy structure and plant physiology, instrument configuration, and retrieval method in shaping the measured dynamics of diurnal SIF. This study highlights the necessity to account for these factors to accurately interpret satellite SIF, and informs future synthesis work with different SIF instrumentation and retrieval methods across sites.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1987

A parameter robust LQG design synthesis with applications to control of flexible structures

An asymptotic LQG design synthesis technique is described which explicitly includes a class of structured plant uncertainties by viewing plant parameter variations as an internal feedback loop. A direct structural relationship between this class of parameter uncertainties and the weighting matrices in the design of the LQG compensator is exploited by an asymptotic procedure in which either the regulator or the filter become insensitive to parameter variations. This asymptotic approach represents a generalization of the LQG/LTR technique. Controllers designed by this new LQG method and LQG/LTR are compared by application to a mass-spring-damper system which approximates the dynamics of flexible structures. For both colocated and noncolocated sensors and actuators configurations, the LQG/LTR design is extremely sensitive to parameter variations whereas the new LQG design allows considerably improved parameter robustness.

Tahk, Minjea↗
NASA NTRS1984

A Crustal Structure Study of South America

Variations in the average crustal thickness of the South American platform were determined by measuring fundamental mode Rayleigh wave dispersion between nine pairs of South American WWSSN seismograph stations and inverting the measurements to obtain average shear wave velocity-depth models across the platform. Additional models were derived from the Rayleigh wave dispersion data previously measured over eastern South America. Both sets of models were interpreted in terms of average crustal thickness and average crustal shear wave velocity. The results obtained were depicted in a contour map of crustal thickness. Average values for seismic velocities in the crust and upper mantle were calculated and compared with maps of regional gravity models, MAGSAT magnetic anomalies, and major tectonic features. The correlations and relationships discovered are discussed.

Renbarger, K. S.↗
NASA NTRS1986

Heliospheric current sheet and its solar cycle variations

The three-dimensional structure of the heliospheric current sheet is constructed for Carrington rotations 1647, 1654, 1661, 1667, 1693, 1699, and 1719. These rotations are chosen from different epochs during the sunspot cycle 21, so that geometrical changes of the current sheet during a sunspot cycle can be inferred. Only for relatively simple neutral lines on the source surface, do the structures of the current sheet approximate those envisaged by Svalgaard and Wilcox (1976) and Thomas and Smith (1981).

Akasofu, Syun-Ichi↗
DOE OSTI2020

Probing the Atomic-Scale Structure of Amorphous Aluminum Oxide Grown by Atomic Layer Deposition

Atomic layer deposition (ALD) is a well-established technique for depositing nanoscale coatings with pristine control of film thickness and composition. The trimethylaluminum (TMA) and water (H 2 O) ALD chemistry is inarguably the most widely used and yet to date, we have little information about the atomic-scale structure of the amorphous aluminum oxide (AlO x ) formed by this chemistry. This lack of understanding hinders our ability to establish process-structure-property relationships and ultimately limits technological advancements employing AlOx made via ALD. In this work, we employ synchrotron high-energy X-ray diffraction (HE-XRD) coupled with pair distribution function (PDF) analysis to characterize the atomic structure of amorphous AlO x ALD coatings. We combine ex situ and in operando HE-XRD measurements on ALD AlO x and fit these experimental data using stochastic structural modeling to reveal variations in the Al-O bond length, Al and O coordination environment, and extent of Al vacancies as a function of growth conditions. In particular, the local atomic structure of ALD AlO x is found to change with the substrate and number of ALD cycles. The observed trends are consistent with the formation of bulk Al 2 O 3 surrounded by an O-rich surface layer. We deconvolute these data to reveal atomic-scale structural information for both the bulk and surface phases. Overall, this work demonstrates the usefulness of HE-XRD and PDF analysis in improving our understanding of the structure of amorphous ALD thin films and provides a pathway to evaluate how process changes impact the structure and properties of ALD films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strong influence of nonmagnetic ligands on the momentum-dependent spin splitting in antiferromagnets

Here, recent studies show the nonrelativistic antiferromagnetic ordering could generate momentum-dependent spin splitting analogous to the Rashba effect but free from the requirement of relativistic spin-orbit coupling. Whereas the classification of such compounds can be illustrated by different spin-splitting prototypes (SSTs) from symmetry analysis and density-functional-theory calculations, the huge variation in chemical bonding and structures of these diverse compounds possibly clouds the issue of how much of the variation in spin splitting can be traced back to the symmetry-defined characteristics, rather to the underlining chemical and structural diversity. The alternative model Hamiltonian approaches do not confront the issues of chemical and structural complexity but often consider only the magnetic sublattice, dealing with the all-important effects of the nonmagnetic ligands via renormalizing the interactions between the magnetic sites. To this end, we constructed a DFT model Hamiltonian that allows us to study SSTs at constant chemistry while retaining the realistic atomic-scale structure including ligands. This is accomplished by using a single, universal magnetic skeletal lattice (Ni 2+ ions in rocksalt NiO) and designing small displacements of the nonmagnetic (oxygen) sublattice which produce, by design, the different SST magnetic symmetries. We show that (i) even similar crystal structures having very similar band structures can lead to contrasting behavior of spin splitting vs momentum, and (ii) even subtle deformations of the nonmagnetic ligand sublattice could cause a giant spin splitting in AFM-induced SST. This is a paradigm shift relative to the convention of modeling magnets without considering the nonmagnetic ligand that mediates indirect magnetic interaction (e.g., superexchange).

36 MATERIALS SCIENCE↗
NASA NTRS2002

Sources of Geomagnetic Activity during Nearly Three Solar Cycles (1972-2000)

We examine the contributions of the principal solar wind components (corotating highspeed streams, slow solar wind, and transient structures, i.e., interplanetary coronal mass ejections (CMEs), shocks, and postshock flows) to averages of the aa geomagnetic index and the interplanetary magnetic field (IMF) strength in 1972-2000 during nearly three solar cycles. A prime motivation is to understand the influence of solar cycle variations in solar wind structure on long-term (e.g., approximately annual) averages of these parameters. We show that high-speed streams account for approximately two-thirds of long-term aa averages at solar minimum, while at solar maximum, structures associated with transients make the largest contribution (approx. 50%), though contributions from streams and slow solar wind continue to be present. Similarly, high-speed streams are the principal contributor (approx. 55%) to solar minimum averages of the IMF, while transient-related structures are the leading contributor (approx. 40%) at solar maximum. These differences between solar maximum and minimum reflect the changing structure of the near-ecliptic solar wind during the solar cycle. For minimum periods, the Earth is embedded in high-speed streams approx. 55% of the time versus approx. 35% for slow solar wind and approx. 10% for CME-associated structures, while at solar maximum, typical percentages are as follows: high-speed streams approx. 35%, slow solar wind approx. 30%, and CME-associated approx. 35%. These compositions show little cycle-to-cycle variation, at least for the interval considered in this paper. Despite the change in the occurrences of different types of solar wind over the solar cycle (and less significant changes from cycle to cycle), overall, variations in the averages of the aa index and IMF closely follow those in corotating streams. Considering solar cycle averages, we show that high-speed streams account for approx. 44%, approx. 48%, and approx. 40% of the solar wind composition, aa, and the IMF strength, respectively, with corresponding figures of approx. 22%, approx. 32%, and approx. 25% for CME-related structures, and approx. 33%, approx. 19%, and approx. 33% for slow solar wind.

Richardson, I. G.↗
NASA NTRS1976

Diurnal variation of the Jovian ionosphere

The time-dependent structure of the Jovian ionosphere is examined. Diurnal variation of appreciable magnitude is revealed in the lower ionosphere. The upper ionosphere remains more or less intact at nighttime, as in the case of the earth's ionosphere. There is considerable difference in the height-integrated electrical conductivities on the day and night sides.

Tan, A.↗
NASA NTRS1975

The solar wind between 0.7 AU and 5.0 AU

A review is given of Pioneer-9 (1968, 1969) and Pioneer-10 and 11 (1973) observations of the solar wind high-speed stream structure as a function of heliocentric distance. Evidence for spatial and temporal variations in this solar wind structure between 5 and 7 AU is presented as well as evidence for the importance of stream-stream interactions in the solar wind. As the high speed stream structure travels outward in the ecliptic plane from the sun, there is evidence of damping which is consistent with the exchange of momentum between the high speed streams and the low speed streams. These interactions may produce scattering centers which will prevent the observation of a significant galactic cosmic ray gradient. The width of the solar wind speed histograms are determined and radial distances on the order of 10 AU are calculated.

Intriligator, D. S.↗
DOE OSTI2024

Structure–performance relationships of lithium-ion battery cathodes revealed by contrast-variation small-angle neutron scattering

Lithium-ion battery cathodes are porous composites of active material, conductive carbon, and polymer binder. Controlling the cathode microstructure is key to achieving high energy density and cycling stability. Current characterization techniques lack the nanoscale resolution over representative volumes necessary to relate cathode microstructure to cycling performance. To address this challenge, we utilize contrast-variation small-angle neutron scattering to quantify the chemical and structural features of cathodes wet by dimethyl carbonate, representing a relevant solvent environment. Using neutron scattering measurements, we identify an expansion in carbon and polymer structures that arises after calendering and wetting with solvent. Further, we deconvolute the carbon and binder phases to obtain the solvent-accessible carbon black surface area, which we correlate to diminished capacity retention driven by electrolyte decomposition on exposed carbon. This technique provides nanoscale insight into composite cathode microstructures and resulting cycling performance, promising future applications to a broad range of porous materials that exist in energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2023

Ion-beam assisted sputtering of titanium nitride thin films

Abstract Titanium nitride is a material of interest for many superconducting devices such as nanowire microwave resonators and photon detectors. Thus, controlling the growth of TiN thin films with desirable properties is of high importance. This work aims to explore effects in ion beam-assisted sputtering (IBAS), were an observed increase in nominal critical temperature and upper critical fields are in tandem with previous work on Niobium nitride (NbN). We grow thin films of titanium nitride by both, the conventional method of DC reactive magnetron sputtering and the IBAS method, to compare their superconducting critical temperatures $$T_{c}$$ T c as functions of thickness, sheet resistance, and nitrogen flow rate. We perform electrical and structural characterizations by electric transport and x-ray diffraction measurements. Compared to the conventional method of reactive sputtering, the IBAS technique has demonstrated a 10% increase in nominal critical temperature without noticeable variation in the lattice structure. Additionally, we explore the behavior of superconducting $$T_c$$ T c in ultra-thin films. Trends in films grown at high nitrogen concentrations follow predictions of mean-field theory in disordered films and show suppression of superconducting $$T_c$$ T c due to geometric effects, while nitride films grown at low nitrogen concentrations strongly deviate from the theoretical models.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Nondestructive Evaluation of Advanced Materials with X-ray Phase Mapping

X-ray radiation has been widely used for imaging applications since Rontgen first discovered X-rays over a century ago. Its large penetration depth makes it ideal for the nondestructive visualization of the internal structure and/or defects of materials unobtainable otherwise. Currently used nondestructive evaluation (NDE) tools, X-ray radiography and tomography, are absorption-based, and work well in heavy-element materials where density or composition variations due to internal structure or defects are high enough to produce appreciable absorption contrast. However, in many cases where materials are light-weight and/or composites that have similar mass absorption coefficients, the conventional absorption-based X-ray methods for NDE become less useful. Indeed, the light-weight and ultra-high-strength requirements for the most advanced materials used or developed for current flight mission and future space exploration pose a great challenge to the standard NDE tools in that the absorption contrast arising from the internal structure of these materials is often too weak to be resolved. In this presentation, a solution to the problem, the use of phase information of X-rays for phase contrast X-ray imaging, will be discussed, along with a comparison between the absorption-based and phase-contrast imaging methods. Latest results on phase contrast X-ray imaging of lightweight Space Shuttle foam in 2D and 3D will be presented, demonstrating new opportunities to solve the challenging issues encountered in advanced materials development and processing.

Hu, Zhengwei↗
NASA NTRS2005

Phase Contrast X-ray Imaging of Shuttle Insulating Foam

X-ray radiation has been widely used for imaging applications since Rontgen first discovered X-rays over a century ago. Its large penetration depth makes it ideal for the nondestructive visualization of internal structure of materials or objects unobtainable otherwise. Currently widely used nondestructive evaluation (NDE) tools-X-ray radiography and tomography are absorption-based, and work well in highly absorbing materials where density or composition variations due to internal structure or defects are high enough to be spatially distinguished in terms of absorption contrast. However, in many cases where materials such as insulating foam are light-weight, the conventional absorption-based X-ray methods for NDE become less effective. Indeed, the low-density shuttle insulating foam used for flight mission poses a great challenge to the standard NDE tools in that the absorption contrast arising from internal defects of such a low- density material is either weak or indistinguishable. In this presentation, the latest progress in phase contrast X-ray imaging of internal defects of insulating foam will be presented and discussed, demonstrating new opportunities to solve challenging issues involved in advanced materials development and processing for space exploration.

Hu, Zhengwei↗
DOE OSTI2024

Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)–Water Interface

Mineral–water interfacial reactions are central to chemical processes that control the fate of nutrients and contaminants in natural environments. Mineral surfaces commonly have complex structures and compositions whose impact on interfacial reactivity is poorly understood. Here, in this work, we investigated the effects of surface heterogeneities on Rb + sorption at the quartz (101)–10 mM RbCl solution interface at pH 9.8 using in situ high-resolution X-ray reflectivity. Two surface locales (i.e., Spots A and B) having distinct interfacial structures were chosen: Spot A was characterized by its low defect density (≤20% topmost Si vacancies) and Rb + adsorption occurred predominantly as an inner-sphere complex. In comparison, Spot B had a higher defect density (~50% vacancies) and was covered with poorly crystalline SiO 2 . A substantially larger Rb + uptake (i.e., 7-times higher coverage) was observed on this defective surface where Rb + incorporated in the vacancy sites (confirmed by density functional tight binding-based molecular dynamics simulations) or adsorbed directly on the disordered film. These results provide a direct quantification of how surface heterogeneity influences the geochemical behavior of mineral–water interfaces, in particular highlighting the important role of chemical and structural defects on the sorbate speciation and coverage at silicate mineral surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗