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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

State-of-the-art of non-destructive testing methods and technologies for application to nuclear power plant safety-related concrete structures

The inspection of nuclear power plant concrete structures presents challenges different from conventional civil engineering structures. Wall thicknesses can be in excess of one meter and the structures often have increased steel reinforcement density with more complex detailing. The accessibility for any testing method may be limited due to the presence of liners and other components and there can be a number of penetrations or cast-in-place items present. The objective of the report is to present the state-of-the art of non-destructive testing methods and technologies for the inspection of thick, heavily-reinforced nuclear power plant concrete cross-sections with particular respect to: •locating steel reinforcement and identification of its cover depth •locating tendon ducts and identification of the condition of the grout materials •detection of cracking, voids, delamination, and honeycombing in concrete structures •detection of inclusions of different materials or voids adjacent to the concrete side of the containment liner •methods capable of identification of corrosion occurrence on the concrete side of the containment liner.

42 ENGINEERING↗
DOE OSTI2016

Structural crossover in a supercooled metallic liquid and the link to a liquid-to-liquid phase transition

Time-resolved synchrotron measurements were carried out to capture the structure evolution of an electrostatically levitated metallic-glass-forming liquid during free cooling. The experimental data shows a crossover in the liquid structure at ~1000 K, about 115 K below the melting temperature and 150 K above the crystallization temperature. The structure change is characterized by a dramatic growth in the extended-range order below the crossover temperature. Molecular dynamics simulations have identified that the growth of the extended-range order was due to an increased correlation between solute atoms. These results provide structural evidence for a liquid-to-liquid-phase-transition in the supercooled metallic liquid.

Glass transitions↗
DOE OSTI2020

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

In the past few decades, prediction of macromolecular structures beyond the native conformation has been aided by the development of molecular dynamics (MD) protocols aimed at exploration of the energetic landscape of proteins. Yet, the computed structures do not always agree with experimental observables, calling for further development of the MD strategies to bring the computations and experiments closer together. Here, we report a scalable, efficient MD simulation approach that incorporates an x-ray solution scattering signal as a driving force for the conformational search of stable structural configurations outside of the native basin. We further demonstrate the importance of inclusion of the hydration layer effect for a precise description of the processes involving large changes in the solvent exposed area, such as unfolding. Utilization of the graphics processing unit allows for an efficient all-atom calculation of scattering patterns on-the-fly, even for large biomolecules, resulting in a speed-up of the calculation of the associated driving force. The utility of the methodology is demonstrated on two model protein systems, the structural transition of lysine-, arginine-, ornithine-binding protein and the folding of deca-alanine. We discuss how the present approach will aid in the interpretation of dynamical scattering experiments on protein folding and association.

Hsu, Darren J.↗
DOE OSTI2018

Crystal structure of the human NK 1 tachykinin receptor

The NK 1 tachykinin G-protein–coupled receptor (GPCR) binds substance P, the first neuropeptide to be discovered in mammals. Through activation of NK 1 R, substance P modulates a wide variety of physiological and disease processes including nociception, inflammation, and depression. Human NK 1 R (hNK 1 R) modulators have shown promise in clinical trials for migraine, depression, and emesis. However, the only currently approved drugs targeting hNK 1 R are inhibitors for chemotherapy-induced nausea and vomiting (CINV). To better understand the molecular basis of ligand recognition and selectivity, we solved the crystal structure of hNK 1 R bound to the inhibitor L760735, a close analog of the drug aprepitant. Our crystal structure reveals the basis for antagonist interaction in the deep and narrow orthosteric pocket of the receptor. We used our structure as a template for computational docking and molecular-dynamics simulations to dissect the energetic importance of binding pocket interactions and model the binding of aprepitant. Furthermore, the structure of hNK 1 R is a valuable tool in the further development of tachykinin receptor modulators for multiple clinical applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

From cluster structures to nuclear molecules: The role of nodal structure of the single-particle wave functions

In this study, the nodal structure of the density distributions of the single-particle states occupied in rod-shaped, hyper- and megadeformed structures of non-rotating and rotating N ~ Z nuclei has been investigated in detail. The single-particle states with the Nilsson quantum numbers of the [NN0]1/2 (with N from 0 to 5) and [N,N – 1,1]Ω (with N from 1 to 3 and Ω = 1/2, 3/2) types are considered. These states are building blocks of extremely deformed shapes in the nuclei with mass numbers A ≤ 50. Because of (near) axial symmetry and large elongation of such structures, the wave functions of the single-particle states occupied are dominated by a single basis state in cylindrical basis. This basis state defines the nodal structure of the single-particle density distribution. The nodal structure of the single-particle density distributions allows us to understand in a relatively simple way the necessary conditions for α clusterization and the suppression of the α clusterization with the increase of mass number. It also explains in a natural way the coexistence of ellipsoidal mean-field-type structures and nuclear molecules at similar excitation energies and the features of particle-hole excitations connecting these two types of the structures. Lastly, our analysis of the nodal structure of the single-particle density distributions does not support the existence of quantum liquid phase for the deformations and nuclei under study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Structure of the Fc fragment of the NIST reference antibody RM8671

As the link between antigen binding and immune activation, the antibody Fc region has received extensive structural study. In this report, the structure of the Fc fragment of the NIST IgG1 mAb (reference material 8671) is described at 2.1 Å resolution in space group P 2 1 2 1 2 1 , with approximate unit-cell parameters a = 50, b = 80, c = 138 Å. Prior Fc structures with a wide variety of modifications are also surveyed, focusing on those in the same crystal form. To facilitate the analysis of conformations, a reference frame and a two-parameter metric are proposed, considering the CH 2 domains as mobile with respect to a fixed dimeric CH 3 core. Over several human Fc structures, a significant variation in Fc elbow conformations is observed, which may serve to facilitate the regulation of Fc effector signaling.

Gallagher, D. Travis↗
DOE OSTI2015

The structure of PccH from Geobactersulfurreducens-a novel low reduction potential monoheme cytochrome essential for accepting electrons from an electrode

The structure of cytochrome c (GSU3274) designated as PccH from Geobactersulfurreducens was determined at a resolution of 2.0 angstrom. PccH is a small (15kDa) cytochrome containing one c-type heme, found to be essential for the growth of G.sulfurreducens with respect to accepting electrons from graphite electrodes poised at -300mV versus standard hydrogen electrode. with fumarate as the terminal electron acceptor. The structure of PccH is unique among the monoheme cytochromes described to date. The structural fold of PccH can be described as forming two lobes with the heme sandwiched in a cleft between the two lobes. In addition, PccH has a low reduction potential of -24mV at pH7, which is unusual for monoheme cytochromes. Based on difference in structure, together with sequence phylogenetic analysis, we propose that PccH can be regarded as a first characterized example of a new subclass of class I monoheme cytochromes. The low reduction potential of PccH may enable the protein to be redox active at the typically negative potential ranges encountered by G. sulfurreducens. Because PccH is predicted to be located in the periplasm of this bacterium, it could not be involved in the first step of accepting electrons from the electrode but is very likely involved in the downstream electron transport events in the periplasm.

Dantas, Joana↗
DOE OSTI2015

Structural, Functional, and Immunogenic Insights on Cu,Zn Superoxide Dismutase Pathogenic Virulence Factors from Neisseria meningitidis and Brucella abortus

ABSTRACT Bacterial pathogens Neisseria meningitidis and Brucella abortus pose threats to human and animal health worldwide, causing meningococcal disease and brucellosis, respectively. Mortality from acute N. meningitidis infections remains high despite antibiotics, and brucellosis presents alimentary and health consequences. Superoxide dismutases are master regulators of reactive oxygen and general pathogenicity factors and are therefore therapeutic targets. Cu,Zn superoxide dismutases (SODs) localized to the periplasm promote survival by detoxifying superoxide radicals generated by major host antimicrobial immune responses. We discovered that passive immunization with an antibody directed at N. meningitidis SOD (NmSOD) was protective in a mouse infection model. To define the relevant atomic details and solution assembly states of this important virulence factor, we report high-resolution and X-ray scattering analyses of NmSOD and of SOD from B. abortus (BaSOD). The NmSOD structures revealed an auxiliary tetrahedral Cu-binding site bridging the dimer interface; mutational analyses suggested that this metal site contributes to protein stability, with implications for bacterial defense mechanisms. Biochemical and structural analyses informed us about electrostatic substrate guidance, dimer assembly, and an exposed C-terminal epitope in the NmSOD dimer. In contrast, the monomeric BaSOD structure provided insights for extending immunogenic peptide epitopes derived from the protein. These collective results reveal unique contributions of SOD to pathogenic virulence, refine predictive motifs for distinguishing SOD classes, and suggest general targets for antibacterial immune responses. The identified functional contributions, motifs, and targets distinguishing bacterial and eukaryotic SOD assemblies presented here provide a foundation for efforts to develop SOD-specific inhibitors of or vaccines against these harmful pathogens. IMPORTANCE By protecting microbes against reactive oxygen insults, SODs aid survival of many bacteria within their hosts. Despite the ubiquity and conservation of these key enzymes, notable species-specific differences relevant to pathogenesis remain undefined. To probe mechanisms that govern the functioning of Neisseria meningitidis and Brucella abortus SODs, we used X-ray structures, enzymology, modeling, and murine infection experiments. We identified virulence determinants common to the two homologs, assembly differences, and a unique metal reservoir within meningococcal SOD that stabilizes the enzyme and may provide a safeguard against copper toxicity. The insights reported here provide a rationale and a basis for SOD-specific drug design and an extension of immunogen design to target two important pathogens that continue to pose global health threats.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2017

Role of structure imperfection in the formation of the magnetotransport properties of rare-earth manganites with a perovskite structure

The structure, the structure imperfection, and the magnetoresistance, magnetotransport, and microstructure properties of rare-earth perovskite La{sub 0.3}Ln{sub 0.3}Sr{sub 0.3}Mn{sub 1.1}O{sub 3–δ} manganites are studied by X-ray diffraction, thermogravimetry, electrical resistivity measurement, magnetic, {sup 55}Mn NMR, magnetoresistance measurement, and scanning electron microscopy. It is found that the structure imperfection increases, and the symmetry of a rhombohedrally distorted R3̅c perovskite structure changes into its pseudocubic type during isovalent substitution for Ln = La{sup 3+}, Pr{sup 3+}, Nd{sup 3+}, Sm{sup 3+}, or Eu{sup 3+} when the ionic radius of an A cation decreases. Defect molar formulas are determined for a real perovskite structure, which contains anion and cation vacancies. The decrease in the temperatures of the metal–semiconductor (T{sub ms}) and ferromagnet–paramagnet (T{sub C}) phase transitions and the increase in electrical resistivity ρ and activation energy E{sub a} with increasing serial number of Ln are caused by an increase in the concentration of vacancy point defects, which weaken the double exchange 3d{sup 4}(Mn{sup 3+})–2p{sup 6}(O{sup 2–})–3d{sup 3}(Mn{sup 4+})–V{sup (a)}–3d{sup 4}(Mn{sup 3+}). The crystal structure of the compositions with Ln = La contains nanostructured planar clusters, which induce an anomalous magnetic hysteresis at T = 77 K. Broad and asymmetric {sup 55}Mn NMR spectra support the high-frequency electronic double exchange Mn{sup 3+}(3d{sup 4}) ↔ O{sup 2–}(2p{sup 6}) ↔ Mn{sup 4+}(3d{sup 3}) and indicate a heterogeneous surrounding of manganese by other ions and vacancies. A correlation is revealed between the tunneling magnetoresistance effect and the crystallite size. A composition–structure imperfection–property experimental phase diagram is plotted. This diagram supports the conclusion about a strong influence of structure imperfection on the formation of the magnetic, magnetotransport, and magnetoresistance properties of rare-earth perovskite manganites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Strain-dependence Of The Structure And Ferroic Properties Of Epitaxial NiTiO3 Thin Films Grown On Different Substrates

Polarization-induced weak ferromagnetism has been predicted a few years back in perovskite MTiO3 (M = Fe, Mn, Ni) [Fennie, Phys. Rev. Lett. 100, 167203 (2008)]. We set out to stabilize this metastable perovskite structure by growing NiTiO3 epitaxially on different substrates, and to investigate the dependence of polar and magnetic properties on strain. Epitaxial NiTiO3 films were deposited on Al2O3, Fe2O3, and LiNbO3 substrates by pulsed laser deposition, and characterized using several techniques. The effect of substrate choice on lattice strain, film structure, and physical properties was investigated. Our structural data from x-ray diffraction and electron microscopy shows that substrate-induced strain has a marked effect on the structure and crystalline quality of the films. Physical property measurements reveal a dependence of the weak ferromagnetism and lattice polarization on strain, and highlight our ability to control the ferroic properties in NiTiO3 thin films by the choice of substrate. Our results are also consistent with the theoretical prediction that the ferromagnetism in acentric NiTiO3 is polarization-induced. From the substrates studied here, the perovskite substrate LiNbO3 proved to be the most promising one for strong multiferroism.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Structural Health Monitoring for Impact Damage in Composite Structures.

Composite structures are increasing in prevalence throughout the aerospace, wind, defense, and transportation industries, but the many advantages of these materials come with unique challenges, particularly in inspecting and repairing these structures. Because composites of- ten undergo sub-surface damage mechanisms which compromise the structure without a clear visual indication, inspection of these components is critical to safely deploying composite re- placements to traditionally metallic structures. Impact damage to composites presents one of the most signi fi cant challenges because the area which is vulnerable to impact damage is generally large and sometimes very dif fi cult to access. This work seeks to further evolve iden- ti fi cation technology by developing a system which can detect the impact load location and magnitude in real time, while giving an assessment of the con fi dence in that estimate. Fur- thermore, we identify ways by which impact damage could be more effectively identi fi ed by leveraging impact load identi fi cation information to better characterize damage. The impact load identi fi cation algorithm was applied to a commercial scale wind turbine blade, and results show the capability to detect impact magnitude and location using a single accelerometer, re- gardless of sensor location. A technique for better evaluating the uncertainty of the impact estimates was developed by quantifying how well the impact force estimate meets the assump- tions underlying the force estimation technique. This uncertainty quanti fi cation technique was found to reduce the 95% con fi dence interval by more than a factor of two for impact force estimates showing the least uncertainty, and widening the 95% con fi dence interval by a fac- tor of two for the most uncertain force estimates, avoiding the possibility of understating the uncertainty associated with these estimates. Linear vibration based damage detection tech- niques were investigated in the context of structural stiffness reductions and impact damage. A method by which the sensitivity to damage could be increased for simple structures was presented, and the challenges of applying that technique to a more complex structure were identi fi ed. The structural dynamic changes in a weak adhesive bond were investigated, and the results showed promise for identifying weak bonds that show little or no static reduction in stiffness. To address these challenges in identifying highly localized impact damage, the possi- bility of detecting damage through nonlinear dynamic characteristics was also identi fi ed, with a proposed technique which would leverage impact location estimates to enable the detection of impact damage. This nonlinear damage identi fi cation concept was evaluated on a composite panel with a substructure disbond, and the results showed that the nonlinear dynamics at the damage site could be observed without a baseline healthy reference. By further developing impact load identi fi cation technology and combining load and damage estimation techniques into an integrated solution, the challenges associated with impact detection in composite struc- tures can be effectively solved, thereby reducing costs, improving safety, and enhancing the operational readiness and availability of high value assets.

Roach, Dennis P.↗
DOE OSTI2017

Crystal structure of the receptor-binding domain of botulinum neurotoxin type HA, also known as type FA or H

Botulinum neurotoxins (BoNTs), which have been exploited as cosmetics and muscle-disorder treatment medicines for decades, are well known for their extreme neurotoxicity to humans. They pose a potential bioterrorism threat because they cause botulism, a flaccid muscular paralysis-associated disease that requires immediate antitoxin treatment and intensive care over a long period of time. In addition to the existing seven established BoNT serotypes (BoNT/A–G), a new mosaic toxin type termed BoNT/HA (aka type FA or H) was reported recently. Sequence analyses indicate that the receptor-binding domain (HC) of BoNT/HA is ~84% identical to that of BoNT/A1. However, BoNT/HA responds differently to some potent BoNT/A-neutralizing antibodies (e.g., CR2) that target the HC. Therefore, it raises a serious concern as to whether BoNT/HA poses a new threat to our biosecurity. In this study, we report the first high-resolution crystal structure of BoNT/HA-HC at 1.8 Å. Sequence and structure analyses reveal that BoNT/HA and BoNT/A1 are different regarding their binding to cell-surface receptors including both polysialoganglioside (PSG) and synaptic vesicle glycoprotein 2 (SV2). Furthermore, the new structure also provides explanations for the ~540-fold decreased affinity of antibody CR2 towards BoNT/HA compared to BoNT/A1. Altogether, these new findings advance our understanding of the structure and function of this newly identified toxin at the molecular level, and pave the way for the future development of more effective countermeasures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Structure-based analysis of CysZ-mediated cellular uptake of sulfate

Sulfur, most abundantly found in the environment as sulfate (SO 4 2- ), is an essential element in metabolites required by all living cells, including amino acids, co-factors and vitamins. However, current understanding of the cellular delivery of SO 4 2- at the molecular level is limited. CysZ has been described as a SO 4 2- permease, but its sequence family is without known structural precedent. Based on crystallographic structure information, SO 4 2- binding and flux experiments, we provide insight into the molecular mechanism of CysZ-mediated translocation of SO 4 2- across membranes. CysZ structures from three different bacterial species display a hitherto unknown fold and have subunits organized with inverted transmembrane topology. CysZ from Pseudomonas denitrificans assembles as a trimer of antiparallel dimers and the CysZ structures from two other species recapitulate dimers from this assembly. In conclusion, mutational studies highlight the functional relevance of conserved CysZ residues.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1982

Integrated thermal-structural analysis of large space structures

Optimum performance of large space antennas requires very fine control of the shape of the antenna surface since the shape affects both frequency control and pointing accuracy. A significant factor affecting the antenna shape is the temperature of the structure and the resulting deformation. To accurately predict the temperature of the structure, it is necessary first to accurately predict thermal loads. As the structure orbits the Earth, the thermal loads change constantly so that the thermal-structural response varies continuously throughout the orbit. The results from recent applications of integrated finite element methodology to heat load determination and thermal-structural analysis of large space structures are given. Four areas are concentrated on: (1) the characteristics of the integrated finite element methodology, (2) fundamentals of orbital heat load calculation, (3) description and comparison of some radiation finite elements, and (4) application of the integrated finite-element approach to the thermal-structural analysis of an orbiting truss structure.

Mahaney, J.↗
NASA NTRS1984

Structural optimization of large ocean-going structures

Ocean-going vehicles and platforms are among the largest structures in the world and are subjected to relatively harsh conditions of motions and loads. Some of them, such as semi-submersible platforms, are a relatively new type of structure and hence there is no formal, well evolved and established structural design code as there is for more traditional structures. More recently, efforts have also been made to develop a design method of this type for ships and other ocean structures. One of the many advantages of a rationally based design method is versatility; it can be used for structures that have widely differing purposes, measures of merit, shapes and sizes. The purpose is to describe a rationally based design method that has been developed within the field of ocean structures, in order that persons dealing with other types of structure can judge whether and to what extent its various features may be useful for those other types. Also, even though some features may not be applicable they might stimulate some useful ideas.

Hughes, O. F.↗
NASA NTRS1987

Probabilistic structural analysis to evaluate the structural durability of SSME critical components

NASA Lewis Research Center is currently developing probabilistic structural analysis methods for select Space Shuttle Main Engine (SSME) structural components. Briefly, the deterministic, three-dimensional, inelastic analysis methodology developed under the Hot Section Technology (HOST) and R and T Base Programs is being augmented to accommodate the complex probabilistic loading spectra, the thermoviscoplastic material behavior, and the material degradation associated with the environment of space propulsion system structural components representative of the SSME such as turbine blades, transfer ducts, and liquid-oxygen posts. The development of probabilistic structural analysis methodology consists of the following program elements: (1) composite load spectra; (2) probabilistic structural analysis methods; (3) probabilistic finite element theory - new variational principles; and (4) probabilistic structural analysis application. In addition, the program includes deterministic analysis elements: (1) development of structural tailoring computer codes (SSME/STAEBL); (2) development of dynamic creep buckling/ratcheting theory; (3) evaluation of the dynamic characteristics of single-crystal SSME blades; (4) development of SSME blade damper technology; and (5) development of integrated boundary elements for hotfluid structure interaction.

Chamis, Christos C.↗
NASA NTRS1987

Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system structural components

The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

Cruse, T. A.↗