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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

ProZES: the methodology and software tool for assessment of assigned share of radiation in probability of cancer occurrence

ProZES is a software tool for estimating the probability that a given cancer was caused by preceding exposure to ionising radiation. ProZES calculates this probability, the assigned share, for solid cancers and hematopoietic malignant diseases, in cases of exposures to low-LET radiation, and for lung cancer in cases of exposure to radon. User-specified inputs include birth year, sex, type of diagnosed cancer, age at diagnosis, radiation exposure history and characteristics, and smoking behaviour for lung cancer. Cancer risk models are an essential part of ProZES. Linking disease and exposure to radiation involves several methodological aspects, and assessment of uncertainties received particular attention. ProZES systematically uses the principle of multi-model inference. Models of radiation risk were either newly developed or critically re-evaluated for ProZES, including dedicated models for frequent types of cancer and, for less common diseases, models for groups of functionally similar cancer sites. The low-LET models originate mostly from the study of atomic bomb survivors in Hiroshima and Nagasaki. Risks predicted by these models are adjusted to be applicable to the population of Germany and to different time periods. Adjustment factors for low dose rates and for a reduced risk during the minimum latency time between exposure and cancer are also applied. The development of the methodology and software was initiated and supported by the German Federal Ministry for the Environment, Nature Conservation and Nuclear Safety (BMU) taking up advice by the German Commission on Radiological Protection (SSK, Strahlenschutzkommission). These provide the scientific basis to support decision making on compensation claims regarding malignancies following occupational exposure to radiation in Germany.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Data dialogues: critical connections for designing and implementing future nanomaterial research

Individuals and organizations in the engineered nanomaterial (ENM) community have increasingly recognized two related but distinct concerns: 1) discordant data due to differences in experimental design (e.g., material characteristics, experimental model, exposure concentration) or reporting (e.g., dose metric, material characterization details), and 2) a lack of data to inform decisions about ENM environmental, health, and safety (EHS). As one way to help address these issues, this Commentary discusses the important role of “data dialogues” or structured discussions between ENM researchers in EHS fields (e.g., toxicology, exposure science, and industrial hygiene) and decision makers who use the data researchers collect. The importance of these structured discussions is examined here in the context of barriers, solutions, and incentives: barriers to developing research relevant for human and ecological risk assessments; potential solutions to overcome such barriers; and incentives to help implement these or other solutions. These barriers, solutions, and incentives were identified by a group of expert stakeholders and ENM community members at the December 2013 Society for Risk Analysis panel discussion on research needed to support decision making for multiwalled carbon nanotubes (MWCNTs). Key topics discussed by experts and ENM community members include: (1) the value of researchers collaborating with EHS decision makers (e.g., risk analysts, product developers, regulators) to design research that can inform ENM EHS-related decisions (e.g., occupational exposure limits, product safety determinations), (2) the importance of funding incentives for such collaborative research, (3) the need to improve mechanisms for data-sharing within and between sectors (e.g., academia, government, and industry), and (4) the critical need to educate the “next generation” of nanotechnology researchers in EHS topics (e.g., risk assessment, risk management). In presenting these outcomes, this Commentary is not intended to conclude the conversation that took place in December 2013 but rather to support a broader dialogue that helps ensure important risk assessment questions are answered for ENMs.

communication↗
DOE OSTI2022

Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors

KRAS has long been referred to as an ‘undruggable’ target due to its high affinity for its cognate ligands (GDP and GTP) and its lack of readily exploited allosteric binding pockets. Recent progress in the development of covalent inhibitors of KRAS G12C has revealed that occupancy of an allosteric binding site located between the α3-helix and switch-II loop of KRAS G12C —sometimes referred to as the ‘switch-II pocket’—holds great potential in the design of direct inhibitors of KRAS G12C . In studying diverse switch-II pocket binders during the development of sotorasib (AMG 510), the first FDA-approved inhibitor of KRAS G12C , we found the dramatic conformational flexibility of the switch-II pocket posing significant challenges toward the structure-based design of inhibitors. Here, we present our computational approaches for dealing with receptor flexibility in the prediction of ligand binding pose and binding affinity. For binding pose prediction, we modified the covalent docking program CovDock to allow for protein conformational mobility. This new docking approach, termed as FlexCovDock, improves success rates from 55 to 89% for binding pose prediction on a dataset of 10 cross-docking cases and has been prospectively validated across diverse ligand chemotypes. For binding affinity prediction, we found standard free energy perturbation (FEP) methods could not adequately handle the significant conformational change of the switch-II loop. We developed a new computational strategy to accelerate conformational transitions through the use of targeted protein mutations. Using this methodology, the mean unsigned error (MUE) of binding affinity prediction were reduced from 1.44 to 0.89 kcal/mol on a set of 14 compounds. These approaches were of significant use in facilitating the structure-based design of KRAS G12C inhibitors and are anticipated to be of further use in the design of covalent (and noncovalent) inhibitors of other conformationally labile protein targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Partially coherent electron transport in terahertz quantum cascade lasers based on a Markovian master equation for the density matrix

We derive a Markovian master equation for the single-electron density matrix, applicable to quantum cascade lasers (QCLs). The equation conserves the positivity of the density matrix, includes off-diagonal elements (coherences) as well as in-plane dynamics, and accounts for electron scattering with phonons and impurities. We use the model to simulate a terahertz-frequency QCL, and compare the results with both experiment and simulation via nonequilibrium Green's functions (NEGF). We obtain very good agreement with both experiment and NEGF when the QCL is biased for optimal lasing. For the considered device, we show that the magnitude of coherences can be a significant fraction of the diagonal matrix elements, which demonstrates their importance when describing THz QCLs. We show that the in-plane energy distribution can deviate far from a heated Maxwellian distribution, which suggests that the assumption of thermalized subbands in simplified density-matrix models is inadequate. As a result, we also show that the current density and subband occupations relax towards their steady-state values on very different time scales.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Effect of transition metal substitution on elastoplastic properties of LiMn 2 O 4 spinel

LiMn 2 O 4 (LMO) derivatives partially substituted with transition metals (e.g., Ni) have received attention for their higher energy density achieved at higher charge voltage than pure LMO, and may be attractive cathode candidates for emerging all solid state batteries. Accurate mechanical properties of these high voltage spinels are required for prediction of electrode and electrolyte fracture that may compromise battery lifetime and performance. In this work, we quantified the Young’s elastic modulus E and hardness H for LMO, LiMn 1.5 Ni 0.5 O 4 (LMNO), and LiMn 1.5 Ni 0.42 Fe 0.08 O 4 (LMNFO) spinel microparticles via instrumented grid nanoindentation. Elastic modulus E and hardness H increased by more than 40% (up to 145 and 11 GPa, respectively) as a result of Ni or Ni/Fe substitution; such substitution also reduces the lattice parameter and increases the oxidization state of Mn. In conclusion, these results demonstrate how changes in transition metal occupancy can significantly affect the mechanical properties of LMO spinel, and provide critical parameters for designing against fracture in all solid state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2019

La2USe3S2: A Serendipitously Grown Lanthanide/Actinide Chalcogenide from a Eutectic Halide Flux

La 2 USe 3 S 2 , exact composition La 2 USe 2.96 S 2.04 , crystallized from a reaction between USe2 and La 2 S 3 in a molten CsCl/KCl eutectic flux and was characterized by single crystal X-ray diffraction. La 2 USe 3 S 2 crystallizes in the orthorhombic space group Pnma in the U 3 S 5 structure type with lattice parameters a = 12.3284(3) Å, b = 8.4028(2) Å, and c = 7.3452(2) Å. In La 2 USe 3 S 2 all the anion sites have mixed S and Se occupancy and, henceforth, will be simply referred to as Q sites. The compound exhibits sigmoidal sheets built from LaQ 8 (Q= S, Se) bicapped trigonal prisms that edge-share down the a-axis forming rectangular-shaped channels or tunnels. Lastly, these tunnels are occupied by UQ 6 (Q = S, Se) octahedra that edge-share to form infinite, one-dimensional chains running down the b-axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Non-equilibrium Properties of a Pumped-Decaying Bose-Condensed Electron–Hole Gas in the BCS–BEC Crossover Region

We theoretically investigate a Bose-condensed exciton gas out of equilibrium. Within the framework of the combined BCS-Leggett strong-coupling theory with the non-equilibrium Keldysh formalism, we show how the Bose-Einstein condensation (BEC) of excitons is suppressed to eventually disappear, when the system is in the non-equilibrium steady state. The supply of electrons and holes from the bath is shown to induce quasi-particle excitations, leading to the partial occupation of the upper branch of Bogoliubov single-particle excitation spectrum. We also discuss how this quasi-particle induction is related to the suppression of exciton BEC, as well as the stability of the steady state.

BCS-BEC crossover↗
DOE OSTI2018

Multilevel Effects in a Driven Generalized Rabi Model

We study numerically the onset of higher-level excitations and resonance frequency shifts in the generalized multilevel Rabi model with dispersive coupling under strong driving. The response to a weak probe is calculated using the Floquet method, which allows us to calculate the probe spectrum and extract the resonance frequency. We test our predictions using a superconducting circuit consisting of a transmon coupled capacitively to a coplanar waveguide resonator. This system is monitored by a weak probe field and at the same time driven at various powers by a stronger microwave tone. We show that the transition from the quantum to the classical regime is accompanied by a rapid increase of the transmon occupation and consequently that the qubit approximation is valid only in the extreme quantum limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Mössbauer Analysis and Cation Distribution of Zn Substituted BaFe{sub 12}O{sub 19} Hexaferrites

Barium hexaferrite is a well-known hard magnetic material. Doping using nonmagnetic cation such as Zn{sup 2+} were found to enhance magnetization owing to preferential tetrahedral site (4 f{sub 1}) occupancy of the zinc. However, the distribution of cations in hexaferrites depends on many factors such as the method of preparation, nature of the cation, and chemical composition. Here, Zn-doped barium hexaferrites (Ba{sub 1−x}Zn{sub x}Fe{sub 12}O{sub 19}) were synthesized by sol-gel method. In this study, we summarized the magnetic properties of Ba{sub 1−x}Zn{sub x}Fe{sub 12}O{sub 19} (x = 0, 0.1, 0.2, 0.3) BaM, investigated by Mössbauer spectroscopy. Moreover, cation distribution was also calculated for all the products. Mössbauer parameters were determined from 57Fe Mössbauer spectroscopy and according to it, the replacement of Ba-Zn affects all parameters such as isomer shift, the variation in line width, hyperfine magnetic field, and quadrupole splitting. Cation distribution revealed the relative area of undoped BaM, 12k, 2a, and 4 f{sub 2} positions which are close to theoretical values.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Metallic Cu Nanoparticles Added to Cu{sub 0.5}Tl{sub 0.5}Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10−δ} Superconductor

Metallic copper (Cu) nanoparticles were added in appropriate ratios into the Cu{sub 0.5}Tl{sub 0.5}Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10−δ} (CuTl-1223) superconducting phase to obtain (Cu){sub x}/CuTl-1223 (x = 0 ∼ 4.0 wt%) nanoparticle-superconductor composites. Structural, morphological, compositional, and superconducting transport properties were investigated by using different experimental characterization techniques. The crystal structure of the host CuTl-1223 phase remained unaltered (i.e. tetragonal) after addition of Cu nanoparticles, which gave a clue about the occupancy of these nanoparticles at the inter-crystallite sites. Grain morphology and inter-grain connectivity were improved after addition of these Cu nanoparticles being metallic in nature were supposed to be the best candidate for improvement of inter-grain connectivity and superconducting properties. Calculation of the superconducting volume fraction showed the dominance of the CuTl-1223 phase along with the presence of some other superconducting phases and unknown impurities. The optimum content level of Cu nanoparticles in the CuTl-1223 phase for maximum improvement of superconducting properties was 1.0 wt%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ni Nanoparticle-Added Ni{sub x}/(Cu{sub 0.5}Tl{sub 0.5})Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10-δ} Superconductor Composites and Their Enhanced Flux Pinning Characteristics

Ni nanoparticle-added Ni{sub x}/(Cu{sub 0.5}Tl{sub 0.5})Ba{sub 2}Ca{sub 2} Cu{sub 3}O{sub 10-δ} superconductor composites are synthesized at normal pressure by two-step solid-state reaction method. The idea for adding ferromagnetic nanoparticles was to create artificial pinning centers at grain boundaries. The samples have shown orthorhombic crystal structure in which the cell parameters increase with an increase in the added concentration of Ni nanoparticles. This shows that due to the higher reactivity, Ni nanoparticles partially diffuse into the unit cell of (Cu{sub 0.5}Tl{sub 0.5})Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10-δ} superconductors. This also indicates as an evidence of the occupancy of these nanoparticles at grain boundaries. A metallic variation of resistivity from room temperature down to the onset of superconductivity is a typical feature of these samples with T{sub c}(R = 0) varying between 92 and 94 K. The magnitude of diamagnetism is significantly enhanced in 7 and 10% nanoparticle-added samples. The enhanced magnetization of ferromagnetic nanoparticles at reduced temperature plays a vital role in reducing the diamagnetism of nanosuperconductor composites. The softening of apical oxygen modes of type Cu(1)–O{sub A}–Cu(2) has confirmed the diffusion of Ni nanoparticles into the unit cell of the final compound. The excess conductivity analyses of conductivity data have shown that the values of B{sub c}(0), B{sub c1}, and J{sub c} are enhanced with the addition of Ni nanoparticles in the final compound. Variation of superconducting properties was attributed to pair breaking due to spin scattering across these ferromagnetic Ni nanoparticles. This shows that added Ni nanoparticles act as efficient pinning centers, which is also confirmed by the suppression of the London penetration depth.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Tuning of Magnetic and Optical Properties of Co{sub 0.8}Zn{sub 0.2}Fe{sub 2}O{sub 4} Spinel Ferrite Thin Films Based on Post Annealing Temperature

This paper is dedicated to deposit zinc substituted cobalt ferrite (Co{sub 0.8}Zn{sub 0.2}Fe{sub 2}O{sub 4}) thin films on glass substrate using electron beam deposition technique. The effect of post annealing temperature on structural, magnetic, and optical properties of thin films has been investigated. Thin films have been characterized using x-ray diffraction (XRD), Raman spectroscopy, atomic force microscopy (AFM), vibrating sample magnetometer (VSM), UV-VIS spectroscopy, and spectroscopic ellipsometry (SE) analysis. The as-deposited thin films are amorphous in nature. After deposition, these thin films post annealed at different temperature ranges from 200 to 500 {sup ∘}C to enhance the crystallinity of films. The film post annealed at 200 {sup ∘}C is also amorphous in nature. As the post annealing temperature increases, the thin films become more crystalline. X-ray diffractometer and Raman analysis confirm the formation of cubical inverse spinel structure of thin films. The saturation magnetization of the thin films decreases with the annealing temperature due to the sites occupancy of cations between tetrahedral and octahedral. The reduction in coercivity is correlated with the anisotropy constant, but the anisotropy value is still high which is suitable to form stable magnetic storage memories. The band gap energy are decreased which is mainly attributed due to increase in grain size of the film. It is noted that the band gap energy of these thin films are higher than that of bulk material, so these may be suggested for use in wide band gap applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic Mesocellular Foam Functionalized by Curcumin for Potential Multifunctional Therapeutics

The study investigates curcumin/SPIONs hybridized mesocellular foam type silica for potential dual purpose of drug delivery (curcumin) and magnetic resonance imaging. Magnetization capability and curcumin release was assessed for different structured silica such as spherical silica (Q-10), Si-MCM-41, Si-SBA-16, mesocellular foam (MSU-Foam), Si-KIT-6, ULPFDU-12, and silicalite. The phase, textural, and morphological variation was systematically scrutinized using various physico-chemical techniques. Ten weight percent SPIONs loading was found to generate magnetically active SPIONs in the following order: Q-10 (1.44 emu/g) > SBA-16 (0.80 emu/g) > MSU-Foam (0.24 emu/g) > Si-MCM-41 (0.07 emu/g) > Si-KIT-6 (0.07 emu/g) > silicalite (0.08 emu/g), respectively. The iron oxide dispersion, specific surface area, and porosity play a major role in various structured silicas. MSU-Foam with wormhole structure showed highest specific surface area occupation of SPIONs (73%). The presence of interconnected porosity of foam tends to generate external agglomeration of SPIONs (7–18 nm) at the pore surface contributing to expansion of pore sizes from 16.4 to 40.2 nm. The SPIONs over spherical micron-sized silica Q-10 showed the formation of large nanoclusters (10–25 nm). Thirty to 390 μg/ml of curcumin was loaded over silica and SPIONs/silica structured hybrid, and drug release was studied at pH 5.6 for 72 h. SPIONs/MSU-Foam with less magnetization showed the highest cumulative curcumin release (53.2%), while Q-10 spherical silica with high magnetization property showed less cumulative release of curcumin (12%).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Spatial variation in soil microbial processes as a result of woody encroachment depends on shrub size in tallgrass prairie

Aims: As woody plants encroach into grassland ecosystems, we expect that altered plant-soil interactions will lead to changes in the microbial processes that affect carbon storage and nutrient cycling. Specifically, this research aimed to address how (1) soil chemistry, (2) microbial nutrient demand, and (3) the rate and source of potential soil C mineralization vary spatially under individual woody shrubs of varying size within a mesic grassland. Methods: Here, we collected soil samples from the center, the midpoint between the center and edge, the edge, and the shrub-grass ecotone of multiple Cornus drummondii shrubs across a shrub-size gradient in infrequently burned tallgrass prairie. Results: We found total soil carbon and total soil nitrogen increased with shrub size in every location but the edge. Microbial demand for nitrogen also increased as shrubs increased in size. Across all shrub sizes and sampling locations, potential soil carbon mineralization rates were higher when microbes broke down proportionally more shrub-derived (C 3 ) organic matter than grass-derived (C 4 ) organic matter. Conclusions: Our results suggest that the spatio-temporal context of woody encroachment is critical for understanding its impact on belowground microbial processes. In this ecosystem, a longer period of occupancy by woody plants increases potentially mineralizable carbon.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Anomalous Behavior of Electronic Heat Capacity of Strongly Correlated Iron Monosilicide

The paper deals with the electronic heat capacity of iron monosilicide FeSi subjected to semiconductor–metal thermal transition during which the formation of its spintronic properties is observed. The proposed model which considers pd-hybridization of strongly correlated d-electrons with non-correlated p-electrons, demonstrates a connection of their contribution to heat capacity in the insulator phase with paramagnon effects and fluctuations of occupation numbers for p- and d-states. In a slitless state, the temperature curve of heat capacity is characterized by a maximum appeared due to normalization of the electron density of states using fluctuating exchange fields. At higher temperatures, a linear growth in heat capacity occurs due to paramagnon effects. The correlation between the model parameters and the first-principles calculation provides the electron contribution to heat capacity, which is obtained from the experimental results on phonon heat capacity. Anharmonicity of phonons is connected merely with the thermal expansion of the crystal lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Crashworthiness of a Composite Wing Section: Numerical Investigation of the Bird Strike Phenomenon by Using a Coupled Eulerian–Lagrangian Approach

Crashworthiness is defined as the capability of a structure to guarantee its occupants safety during a crash event. In the present work, the crashworthiness of a composite wing section, subjected to a bird strike event, has been investigated. Indeed, the mechanical behavior of the impacted wing section has been inspected by means of the FE code Abaqus/Explicit. The impact phenomenon has been numerically simulated with a coupled Eulerian–Lagrangian (CEL) approach. The impacted structure has been modeled considering a Lagrangian formulation, while a Eulerian one has been used to model the bird. Moreover, Eulerian–Lagrangian contacts are used for transfer the loads arising from the impact event to the Lagrangian structure. The proposed numerical model, capable to take into account the matrix and fiber traction and compression damages, uses a 3D finite element approach to better predict the deformations and the damages onset and propagation during the impact event. The numerical results, in terms of structural deformation and damage onset and propagation, have been obtained by considering different impact locations and different impact angles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anomalous X-Ray Scattering and Extended X-Ray Absorption Fine Structure Study of the Local Structure of CrFeCoNiMo x (x = 0.11, 0.18, and 0.23) High-Entropy Alloys

Anomalous x-ray scattering (AXS) and extended x-ray absorption fine structure (EXAFS) were used to determine the local structure of Mo in CrFeCoNiMo x (x = 0.11, 0.18, and 0.23), a high-entropy alloy with a face-centered cubic (FCC) lattice. No superlattice peaks were observed down to the 10 -4 intensity level. This observation along with the nearly constant decrease of the FCC diffraction peaks above the Mo K absorption edge suggests that Mo atoms have no preferred site occupancy in the FCC lattice. Modeling of the EXAFS data suggests a local chemical order in CrFeCoNiMo x , where in Mo-rich samples (e.g., x = 0.23), Mo atoms are preferably surrounded by lighter atoms, such as Cr.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Cath Lab Robotics: Paradigm Change in Interventional Cardiology?

Purpose of Review: To review the contemporary evidence for robotic-assisted percutaneous coronary and vascular interventions, discussing its current capabilities, limitations, and potential future applications. Recent Findings: Robotic-assisted cardiovascular interventions significantly reduce radiation exposure and orthopedic strains for interventionalists, while maintaining high rates of device and clinical success. The PRECISE and CORA-PCI studies demonstrated the safety and efficacy of robotic-assisted percutaneous coronary intervention (PCI) in increasingly complex coronary lesions. The RAPID study demonstrated similar findings in peripheral vascular interventions (PVI). Subsequent studies have demonstrated the safety and efficacy of second-generation devices, with automations mimicking manual PCI techniques. While innovations such as telestenting continue to bring excitement to the field, major limitations remain—particularly the lack of randomized trials comparing robotic-assisted PCI with manual PCI. Summary: Robotic technology has successfully been applied to multiple cardiovascular procedures. There are limited data to evaluate outcomes with robotic-assisted PCI and other robotic-assisted cardiovascular procedures, but existing data show some promise of improving the precision of PCI while decreasing occupational hazards associated with radiation exposure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗