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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Advanced Characterization of Solid-State Battery Materials Using Neutron Scattering Techniques

Advanced batteries require advanced characterization techniques, and neutron scattering is one of the most powerful experimental methods available for studying next-generation battery materials. Neutron scattering offers a non-destructive method to probe the complex structural and chemical processes occurring in batteries during operation in truly in situ/in operando measurements with a high sensitivity to battery-relevant elements such as lithium. Neutrons have energies comparable to the energies of excitations in materials and wavelengths comparable to atomic distances in the solid state, thus giving access to study structural and dynamical properties of materials on an atomic scale. In this review, a broad overview of selected neutron scattering techniques is presented to illustrate how neutron scattering can be used to gain invaluable information of solid-state battery materials, with a focus on in situ/in operando methods. These techniques span multiple decades of length and time scales to uncover the complex processes taking place fundamentally on the atomic scale and to determine how these processes impact the macroscale properties and performance of functional battery systems. This review serves the solid-state battery research community by examining how the unique capabilities of neutron scattering can be applied to answer critical and unresolved questions of materials research in this field. A thorough and broad perspective is provided with numerous practical examples showing these techniques in action for battery research.

25 ENERGY STORAGE↗
DOE OSTI2020

3D domain swapping in the TIM barrel of the α subunit of Streptococcus pneumoniae tryptophan synthase

Tryptophan synthase catalyzes the last two steps of tryptophan biosynthesis in plants, fungi and bacteria. It consists of two protein chains, designated α and β, encoded by trpA and trpB genes, that function as an αββα complex. Structural and functional features of tryptophan synthase have been extensively studied, explaining the roles of individual residues in the two active sites in catalysis and allosteric regulation. TrpA serves as a model for protein-folding studies. In 1969, Jackson and Yanofsky observed that the typically monomeric TrpA forms a small population of dimers. Dimerization was postulated to take place through an exchange of structural elements of the monomeric chains, a phenomenon later termed 3D domain swapping. The structural details of the TrpA dimer have remained unknown. Here, the crystal structure of the Streptococcus pneumoniae TrpA homodimer is reported, demonstrating 3D domain swapping in a TIM-barrel fold for the first time. The N-terminal domain comprising the H0–S1–H1–S2 elements is exchanged, while the hinge region corresponds to loop L2 linking strand S2 to helix H2′. The structural elements S2 and L2 carry the catalytic residues Glu52 and Asp63. As the S2 element is part of the swapped domain, the architecture of the catalytic apparatus in the dimer is recreated from two protein chains. The homodimer interface overlaps with the α–β interface of the tryptophan synthase αββα heterotetramer, suggesting that the 3D domain-swapped dimer cannot form a complex with the β subunit. In the crystal, the dimers assemble into a decamer comprising two pentameric rings.

3D domain swapping↗
NASA NTRS1972

Coupling between structure and liquid propellants in a parallel-stage space shuttle design.

A study was conducted to determine the influence of liquid propellants on the dynamic loads for space shuttle vehicles. A parallel-stage configuration model was designed and tested to determine the influence of liquid propellants on coupled natural modes. A forty degree-of-freedom analytical model was also developed for predicting these modes. Currently available analytical models were used to represent the liquid contributions, even though coupled longitudinal and lateral motions are present in such a complex structure. Agreement between the results was found in the lower few modes.

Kana, D. D.↗
NASA NTRS1986

Theoretical Study of the Transverse Dielectric Constant of Superlattices and Their Alloys

The optical properties of III to V binary and ternary compounds and GaAs-Al(x)Ga(1-x)As superlattices are determined by calculating the real and imaginary parts of the transverse dielectric constant. Emphasis is given to determining the influence of different material and superlattice parameters on the values of the index of refraction and absorption coefficient. In order to calculate the optical properties of a material, it is necessary to compute its electronic band structure. This was accomplished by introducing a partition band structure approach based on a combination of the vector k x vector p and nonlocal pseudopotential techniques. The advantages of this approach are that it is accurate, computationally fast, analytical, and flexible. These last two properties enable incorporation of additional effects into the model, such as disorder scattering, which occurs for alloy materials and excitons. Furthermore, the model is easily extended to more complex structures, for example multiple quantum wells and superlattices. The results for the transverse dielectric constant and absorption coefficient of bulk III to V compounds compare well with other one-electron band structure models and the calculations show that for small frequencies, the index of refraction is determined mainly by the contibution of the outer regions of the Brillouin zone.

Kahen, K. B.↗
DOE OSTI2024

Structural and functional characterization of IgG- and non-IgG-based T-cell-engaging bispecific antibodies

Bispecific T-cell-engaging antibodies are a growing class of therapeutics with numerous molecules being tested in clinical trials and, currently, seven of them have received market approval. They are structurally complex and function as adaptors to redirect the cytotoxicity of T cells to kill tumor cells. T-cell-engaging bispecific antibodies can be generally divided into two categories: IgG/IgG-like and non-IgG-like formats. Different formats may have different intrinsic potencies and physiochemical properties, and comprehensive studies are needed to gain a better understanding of how the differences in formats impact on structural and functional characteristics. In this study, we designed and generated bispecific T-cell-engaging antibodies with IgG-like (DVD-Ig) and non-IgG (BiTE) formats. Both target the same pair of antigens (EGFR and CD3) to minimize the possible influence of targets on functional characterization. We performed a side-by-side comparison to assess differences in the physiochemical and biological properties of these two bispecific T-cell-engaging antibodies using a variety of breast and ovarian cancer cell-based functional assays to delineate the structural–functional relationships and anti-tumor activities/potency. We found that the Fc portion of T-cell-engaging bispecific antibodies can significantly impact antigen binding activity, potency, and stability in addition to eliciting different mechanisms of action that contribute the killing of cancer cells.

cluster of differentiation 3 (CD3)↗
DOE OSTI2020

CHAPTER 9. Bijels the Easy Way

Spinodal decomposition is not the only way to make a bijel. Indeed, while spinodal decomposition produces structures with a potentially useful morphology, it can be challenging to make bijels using this method and the resulting systems can be hard to process and manipulate. Furthermore, exploiting the functional properties of the assembled particle monolayer is extremely challenging. Here, we show how the assembly of nanoparticle surfactants at the liquid–liquid interface can be used to kinetically trap liquids into a wealth of complex structures without using spinodal decomposition. We apply liquid three-dimensional printing and moulding methods, along with patterned substrates with controllable wetting properties, to build all-liquid devices with applications in chemical synthesis, separation, and purification. The functional properties of the assembled nanomaterials can be exploited to produce interfacially structured liquids that are plasmonically and magnetically responsive. Finally, we conclude by arguing that, while the field shows great promise, efforts need to be made to translate liquid bicontinuous systems out of the laboratory and into meaningful, real-world applications, as well applications in more ‘exotic’ disciplines, such as synthetic biology.

36 MATERIALS SCIENCE↗
DOE OSTI2022

BrzostekEcologyLab/CORPSE-soil-jars

Efforts to manage soils for carbon (C) sequestration remain limited by our understanding of how differences in plant traits and microbial traits mechanistically drive soil organic C (SOC) storage. Addressing this uncertainty is particularly critical in bioenergy agriculture, due to its potential to enhance soil C and provide a C neutral fuel. As such, we examined differences between two contrasting feedstocks, Zea mays (corn) and Miscanthus x giganteus (miscanthus), in the ability of their litter to form new chemically resistant particulate SOC vs. physically protected mineral associated SOC and used this data to improve the parameterization of a microbial SOC model. We tested a hypothesized conceptual model whereby easy to decompose corn litters drive greater microbial carbon use efficiency (CUE) and the formation of more mineral associated SOC over particulate SOC than more complex miscanthus litters. To do this, we performed a soil microcosm experiment where we added 13C enriched aboveground and belowground litters to soils and traced the fate of the 13C into microbial respiration and SOC pools. We found that corn litters promoted higher microbial CUE (0.37) than miscanthus litters (0.24). In turn, corn litter formed approximately 50% more mineral associated SOC than miscanthus litters. Similarly, structurally complex root litters promoted a lower CUE and formed less mineral associated SOC than leaf and shoot litters for both crops. When we used our data to parameterize the SOC model, we found that modeling microbial trait differences uniquely allowed the model to capture the fate of litter C in SOC. Collectively, we found a robust link between litter quality, microbial efficiency, and the formation of SOC. This link bridges the empirical uncertainty in how different crops can form new soil C and provides an empirical basis for modeling SOC transformations.

Ridgeway, Joanna↗
DOE OSTI2017

Graph Learning in Knowledge Bases

The amount of text data has been growing exponentially in recent years, giving rise to automatic information extraction methods that store text annotations in a database. The current state-of-theart structured prediction methods, however, are likely to contain errors and it’s important to be able to manage the overall uncertainty of the database. On the other hand, the advent of crowdsourcing has enabled humans to aid machine algorithms at scale. As part of this project we introduced pi-CASTLE , a system that optimizes and integrates human and machine computing as applied to a complex structured prediction problem involving conditional random fields (CRFs). We proposed strategies grounded in information theory to select a token subset, formulate questions for the crowd to label, and integrate these labelings back into the database using a method of constrained inference. On both a text segmentation task over academic citations and a named entity recognition task over tweets we showed an order of magnitude improvement in accuracy gain over baseline methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Advances in containment methods and plutonium recovery strategies that led to the structural characterization of plutonium(IV) tetrachloride tris-diphenylsulfoxide, PuCl 4 (OSPh 2 ) 3

In an attempt to further advance the understanding of plutonium coordination chemistry, we report a robust method for recycling and obtaining plutonium aqueous stock solutions that can be used as a convenient starting material in plutonium synthesis. This approach was used to prepare and characterize plutonium(IV) tetrachloride tris-diphenylsulfoxide, PuCl 4 (OSPh 2 ) 3 , by single crystal X-ray diffraction. The PuCl 4 (OSPh 2 ) 3 compound represents a rare example of a 7-coordinate plutonium(IV) complex. Structural characterization of PuCl 4 (OSPh 2 ) 3 by X-ray diffraction utilized a new containment method for radioactive crystals. The procedure makes use of epoxy, polyimide loops, and a polyester sheath to provide a robust method for safely containing and easily handling radioactive samples. Lastly, the described procedure is more user friendly than traditional containment methods that employ fragile quartz capillary tubes. Additionally, moving to polyester, instead of quartz, lowers the background scattering from the heavier silicon atoms.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2019

Structural basis for tRNA decoding and aminoacylation sensing by T-box riboregulators

T-box riboregulators are a class of cis-regulatory RNAs that govern the bacterial response to amino acid starvation by binding, decoding and reading the aminoacylation status of specific transfer RNAs. In this work, we provide a high-resolution crystal structure of a full-length T-box from Mycobacterium tuberculosis that explains tRNA decoding and aminoacylation sensing by this riboregulator. Overall, the T-box consists of decoding and aminoacylation sensing modules bridged by a rigid pseudoknot structure formed by the mid-region domains. Stem-I and the Stem-II S-turn assemble a claw-like decoding module, while the antiterminator, Stem-III, and the adjacent linker form a tightly interwoven aminoacylation sensing module. The uncharged tRNA is selectively recognized by an unexpected set of favorable contacts from the linker region in the aminoacylation sensing module. A complex structure with a charged tRNA mimic shows that the extra moiety dislodges the linker, which is indicative of the possible chain of events that lead to alternative base-pairing and altered expression output.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals

Boceprevir is an HCV NSP3 inhibitor that was explored as a repurposed drug for COVID-19. It inhibits the SARS-CoV-2 main protease (M Pro ) and contains an α-ketoamide warhead, a P1 β-cyclobutylalanyl moiety, a P2 dimethylcyclopropylproline, a P3 tert-butylglycine, and a P4 N-terminal tert-butylcarbamide. By introducing modifications at all four positions, we synthesized 20 boceprevir-based M Pro inhibitors including PF-07321332 and characterized their M Pro inhibition potency in test tubes (in vitro) and 293T cells (in cellulo). Crystal structures of M Pro bound with 10 inhibitors and cytotoxicity and antiviral potency of 4 inhibitors were characterized as well. Replacing the P1 site with a β-(S-2-oxopyrrolidin-3-yl)-alanyl (Opal) residue and the warhead with an aldehyde leads to high in vitro potency. The original moieties at P2, P3 and the P4 N-terminal cap positions in boceprevir are better than other tested chemical moieties for high in vitro potency. In crystal structures, all inhibitors form a covalent adduct with the M Pro active site cysteine. Here, the P1 Opal residue, P2 dimethylcyclopropylproline and P4 N-terminal tert-butylcarbamide make strong hydrophobic interactions with M Pro , explaining high in vitro potency of inhibitors that contain these moieties. A unique observation was made with an inhibitor that contains a P4 N-terminal isovaleramide. In its M Pro complex structure, the P4 N-terminal isovaleramide is tucked deep in a small pocket of M Pro that originally recognizes a P4 alanine side chain in a substrate. Although all inhibitors show high in vitro potency, they have drastically different in cellulo potency to inhibit ectopically expressed M Pro in human 293T cells. In general, inhibitors with a P4 N-terminal carbamide or amide have low in cellulo potency. This trend is reversed when the P4 N-terminal cap is changed to a carbamate. The installation of a P3 O-tert-butyl-threonine improves in cellulo potency. Three molecules that contain a P4 N-terminal carbamate were advanced to cytotoxicity tests on 293T cells and antiviral potency tests on three SARS-CoV-2 variants. They all have relatively low cytotoxicity and high antiviral potency with EC 50 values around 1 μM. A control compound with a nitrile warhead and a P4 N-terminal amide has undetectable antiviral potency. Based on all observations, we conclude that a P4 N-terminal carbamate in a boceprevir derivative is key for high antiviral potency against SARS-CoV-2.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Plant litter traits control microbial decomposition and drive soil carbon stabilization

Efforts to manage soils for carbon (C) sequestration remain limited by our understanding of how differences in plant traits and microbial traits mechanistically drive soil organic C (SOC) storage. Addressing this uncertainty is particularly critical in bioenergy agriculture, due to its potential to enhance soil C and provide a C neutral fuel. As such, we examined differences between two contrasting feedstocks, Zea mays (corn) and Miscanthus x giganteus (miscanthus), in the ability of their litter to form new chemically resistant particulate SOC vs. physically protected mineral associated SOC and used this data to improve the parameterization of a microbial SOC model. We tested a hypothesized conceptual model whereby easy to decompose corn litters drive greater microbial carbon use efficiency (CUE) and the formation of more mineral associated SOC over particulate SOC than more complex miscanthus litters. To do this, we performed a soil microcosm experiment where we added 13 C enriched aboveground and belowground litters to soils and traced the fate of the 13 C into microbial respiration and SOC pools. We found that corn litters promoted higher microbial CUE (0.37) than miscanthus litters (0.24). In turn, corn litter formed approximately 50% more mineral associated SOC than miscanthus litters. Similarly, structurally complex root litters promoted a lower CUE and formed less mineral associated SOC than leaf and shoot litters for both crops. When we used our data to parameterize the SOC model, we found that modelling microbial trait differences uniquely allowed the model to capture the fate of litter C in SOC. Collectively, we found a robust link between litter quality, microbial efficiency, and the formation of SOC. This link bridges the empirical uncertainty in how different crops can form new soil C and provides an empirical basis for modelling SOC transformations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands show rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2004

Dynamic Programming for Structured Continuous Markov Decision Problems

We describe an approach for exploiting structure in Markov Decision Processes with continuous state variables. At each step of the dynamic programming, the state space is dynamically partitioned into regions where the value function is the same throughout the region. We first describe the algorithm for piecewise constant representations. We then extend it to piecewise linear representations, using techniques from POMDPs to represent and reason about linear surfaces efficiently. We show that for complex, structured problems, our approach exploits the natural structure so that optimal solutions can be computed efficiently.

Dearden, Richard↗
NASA NTRSDate not supplied

Characterization of Structural Vibration and Acoustic Radiation with a Beam-Array Doppler Vibrometer

This paper discusses the operational principles of an assembly of two opto-electronic modules with their configurations based on a Laser-Array Doppler Vibrometer (LADV) and a Shack-Hartmann Wavefront Sensor (SHWFS). Both sensors can operate concurrently providing complementary data. While the SHWFS is a well-established system that enables low-bandwidth spatio-temporal characterization of aerodynamic turbulence, the LADV technology allows real-time detection of structural vibrations and associated acoustic radiation fields. Practical examples are shown of the instruments’ capabilities, focusing on the ability to simultaneously capture, visualize and quantitatively characterize full-field non-stationary structural dynamics and unsteady sound fields or transient flow fields around ground test facility airframe models or other structures of interest. The parallel multi-channel architecture of the LADV system enables synchronous detection and temporal correlation of indicators related to the spatio-temporal vibration of the structure under inspection. This unique feature is essential for real time detection and categorization of the structural and acoustic dynamics of transient events. For the present study, the LADV data have been successfully compared with measurements obtained with the SHWFS in the wake of a subsonic scale-model airfoil. The ability of the LADV-SHWFS coupled measurements to perform real time non-intrusive evaluation and characterization of dynamic processes at operationally relevant bandwidths should provide a deeper insight into the complex structural dynamics that contribute to radiated sound fields.

Vladimir B Markov↗
NASA NTRS1994

Rapid X-ray spectral variability in NGC 3227

We present preliminary results of an ASCA observation of the Seyfert 1 galaxy, NGC 3227. The source exhibits rapid X-ray amplitude and spectral variability, the flux below 2 keV varying by a factor of approximately 3 in approximately 10,000 s while the flux in the 2-10 keV band varies by a factor of approximately 2 in the same interval. The spectrum below approximately 1 keV shows complex structure compared to a simple power-law model. We argue that the simplest interpretation of the spectrum is in terms of a power-law continuum modified by absorption in a photoionized medium. Simple, static, ionized absorber models yield an ionization parameter of approximately 0.05 and column density approximately 3.6 x 10(exp 21)/sq cm. However, the data strongly indicate that the situation is much more complex than this. If the spectral variability is caused by a changing ionization state of the absorber, then both the ionization state and column density are required to decrease as the intrinsic source luminosity increases. This does not have a simple physical interpretation. On the other hand, the data are also consistent with the spectral variability being due to changes in the intrinsic power-law index with little change in the ionization state of the absorber. This case could correspond to an absorber which is always in some average ionization state and the continuum variability is too fast for the absorber to deviate significantly from that, or the absorber could be in the form of an X-ray-heated wind.

Ptak, A.↗
NASA NTRS1984

Evaluation of modal testing methods

Modal tests are playing an increasingly important role in structural dynamics efforts which are in need of analytical model verification or trouble shootings. In the meantime, the existing modal testing methods are undergoing great changes as well as new methods are being created. Although devoted advocates of each method can be found to argue the relative advantages and disadvantages, the general superiority, if any, of one or the other is not yet evident. The Galileo spacecraft, a realistic, complex structural system, will be used as a test article for performing modal tests by various methods. The results will be used to evaluate the relative merits of the various modal testing methods.

Chen, J.-C.↗