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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Pressure engineering of intertwined phase transitions in lanthanide monopnictide NdSb

Coexistence of non-trivial band topology and intrinsic magnetic order not only leads to emergent phenomena but also allows for the tunability of the exotic properties from different degrees of freedom. By performing transport measurements at synergetic extreme conditions, here we report on pressure engineering of intertwined structural, magnetic, and topological phase transitions in antiferromagnetic Dirac semimetal NdSb. We show that the original antiferromagnetic state is strengthened in the low pressure region while destabilized upon further compression close to the critical pressure when a structural transition from Fm-3m phase to P4/mmm phase takes place at P C ~ 18 GPa, forming a Ger-shaped evolution in response to magnetic field, pressure and temperature. Concomitant with the structural transition, NdSb simultaneously carries on a magnetic transition to the ferromagnetic state. Further, theoretical calculations unravel that the ferromagnetic tetragonal phase presents nontrivial features of Weyl fermions. These findings offer new important insight into the microscopic interplay among lattice, spin, and relativistic fermions in lanthanide monopnictides.

42 ENGINEERING↗
DOE OSTI2024

Role of Tensile Stress in DNA Nanoresonators for Epigenetic Studies

The evaluation of epigenetic features such as DNA methylation is becoming increasingly important in many biochemical processes like gene expression and transcription as well as in several diseases like schizophrenia or diabetes. Here, in this work, we report that self-assembled nanomechanical resonators entirely composed of DNA molecules can be used to explore gross changes in DNA methylation levels (0–25–50%), while careful control of tensile stress is needed to reduce the variability of resonance frequency for rigorous quantification. The effect of the tensile stress retained by the suspended DNA nanoresonators on the application of the technique is extensively explored using a combination of laser Doppler vibrometry and atomic force spectroscopy. DNA nanoresonators are real-time, label-free sensors and could avoid chemical functionalization and sample amplification. Therefore, they may represent in the future a key complementary routine tool for global DNA methylation analysis needed to evaluate the consequences of environmental stresses on the human genome.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tunable Multisite Proton-Coupled Electron Transfer Mediators: Distinct Pathways for Substrate Reduction Versus Competing Hydrogen Evolution

Proton-coupled electron transfer (PCET) reagents have emerged as powerful tools for transferring net H atoms to organic substrates from relatively weak X–H bonds. One advantage of employing PCET reagents is the tunability of the X–H bond strength by independently varying their redox potential and/or p K a for selective substrate reductions; however, the rational development of modular catalytic PCET reagents based on these features remains underdeveloped. In this work, we address important mechanistic questions relevant to a dimethylaniline-appended cobaltocene PCET mediator that our lab has previously introduced. Specifically, we examine where protonation occurs within the reactive Co(II, NH) + intermediate of a Brønsted-base modified cobaltocene mediator, whether substrate reduction and hydrogen evolution reaction (HER) proceed by a common or bifurcated mechanistic pathway, and how the redox, acid–base, and structural properties of PCET mediators can dictate their reactivity and selectivity. We show that substrate compatibility can be tuned and, via a model study with N -aryl imine substrates, provide data pointing to a multisite PCET (MS-PCET) pathway. Moreover, we rigorously characterize the site of protonation in the reactive reduced, protonated form of the mediator, and through kinetic analysis establish that the pathway for undesired competing HER is fundamentally different and involves Cp-ring protonation. Our findings point to a high degree of flexibility in the design of reductive PCET mediators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Doping evolution of the charge excitations and electron correlations in electron-doped superconducting La 2-x Ce x CuO 4

Electron correlations play a dominant role in the charge dynamics of the cuprates. We use resonant inelastic X-ray scattering (RIXS) to track the doping dependence of the collective charge excitations in electron doped La 2-x Ce x CuO 4 (LCCO). From the resonant energy dependence and the out-of-plane momentum dependence, the charge excitations are identified as three-dimensional (3D) plasmons, which reflect the nature of the electronic structure and Coulomb repulsion on both short and long lengthscales. With increasing electron doping, the plasmon excitations increase monotonically in energy, a consequence of the electron correlation effect on electron structure near the Fermi surface (FS). Importantly, the plasmon excitations evolve from a broad feature into a well-defined peak with much increased life time, revealing the evolution of the electrons from incoherent states to coherent quasi-particles near the FS. Such evolution marks the reduction of the short-range electronic correlation, and thus the softening of the Mottness of the system with increasing electron doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Code-to-code comparison and validation of the radiation-hydrodynamics capabilities of the FLASH code using a laboratory astrophysical jet

The potential for laser-produced plasmas to yield fundamental insights into high energy density physics (HEDP) and deliver other useful applications can sometimes be frustrated by uncertainties in modeling the properties and behavior of these plasmas using radiation-hydrodynamics codes. In an effort to overcome this and to corroborate the accuracy of the HEDP capabilities in the publicly available FLASH radiation-hydrodynamics code, we present detailed code-to-code comparisons between FLASH and the HYDRA code developed at Lawrence Livermore National Laboratory using previously published HYDRA simulations from Grava et al. [Phys. Rev. E 78, 016403 (2008)]. That study describes a laser experiment that produced a jet-like feature that the authors compare to astrophysical jets. Importantly, the Grava et al. [Phys. Rev. E 78, 016403 (2008)] experiment included detailed x-ray interferometric measurements of electron number densities and a time-integrated measurement of the soft x-ray spectrum. Despite markedly different methods for treating the computational mesh, and different equations of state and opacity models, the FLASH results resemble the results from HYDRA and, most importantly, the experimental measurements of electron density. Having validated the FLASH code in this way, we use the code to further investigate and understand the formation of the jet seen in the Grava et al. [Phys. Rev. E 78, 016403 (2008)] experiment and discuss its relation to the Wan et al. [Phys. Rev. E 55, 6293 (1997)] experiment at the NOVA laser.

Orban, Chris (ORCID:0000000312004538)↗
DOE OSTI2024

Multi-beam operation of LANSCE accelerator facility

The Los Alamos Neutron Science Center (LANSCE) accelerator facility has been in operation for 50 years performing important scientific support for national security. The unique feature of the LANSCE accelerator facility is multi-beam operation, delivering beams to five experimental areas. The near-term plans are to replace obsolete and almost end-of-life systems of the LANSCE linear accelerator with a modern 100-MeV Front End with significant improvement in beam quality. This paper summarizes experimental results obtained during the operation of the LANSCE accelerator facility and considers plans to expand the performance of the accelerator for near- and long-term operations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Tunable energy landscape of screw dislocation cores by compositional fluctuations in bcc high-entropy alloys from first-principles calculations

The energy landscape of screw dislocation cores plays a central role in dislocation-mediated deformation mechanisms in body-centered cubic (bcc) metals. In bcc high-entropy alloys (HEAs), this energy landscape is modulated by local compositional fluctuations, which has important implications for deformation processes in these materials. Through first-principles calculations, this study investigates high-symmetry screw dislocation core structures in NbTaMoW and NbTaTiHf bcc HEAs. The results show that alloying group IV transition metals lead to large local lattice distortions at dislocation cores, which is demonstrated to be an important factor governing fluctuations in core configurations along a dislocation line. Importantly, group IV elements near the core induce features in the energy landscape that are exclusive for HEAs, specifically lowering the energy of core configurations that are unstable in elemental bcc metals. A combined influence of these chemical effects with crystallographic details enables the activation of glide planes, a feature that has been linked to ductility improvements in bcc HEAs. These findings provide new insights into the atomic-scale mechanisms underlying dislocation mobility in bcc HEAs, offering a pathway for designing materials with tailored mechanical properties.

Borges, Pedro P P O↗
DOE OSTI2020

Magnon damping in the zigzag phase of the Kitaev-Heisenberg- Γ model on a honeycomb lattice

We calculate dispersions and damping of the magnetic excitations in the model that is relevant to a description of the magnetic properties of iridium oxides α-Li 2 IrO 3 and Na 2 IrO 3 , and Ru-based materials such as α-RuCl 3 . Focusing on the parameter regime with the zigzag spin pattern in the ground state that is consistent with experiments, we are able to obtain explicit analytical expressions for magnon energies and eigenstates and go beyond the standard linear spin-wave theory approximation by calculating magnon damping and demonstrating its role in the dynamical structure factor. Here, we show that the magnon damping effects in both Born and self-consistent approximations are very significant, underscoring the importance of nonlinear magnon coupling in interpreting broad features in the neutron-scattering spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nutritional markers and proteome in patients undergoing treatment for pulmonary tuberculosis differ by geographic region

Contemporary phase 2 TB disease treatment clinical trials have found that microbiologic treatment responses differ between African versus non-African regions, the reasons for which remain unclear. Understanding host and disease phenotypes that may vary by region is important for optimizing curative treatments. We characterized clinical features and the serum proteome of phase 2 TB clinical trial participants undergoing treatment for smear positive, culture-confirmed TB, comparing host serum protein expression in clinical trial participants enrolled in African and Non-African regions. Serum samples were collected from 289 participants enrolled in the Centers for Disease Control and Prevention TBTC Study 29 (NCT00694629) at time of enrollment and at the end of the intensive phase (after 40 doses of TB treatment). After a peptide level proteome analysis utilizing a unique liquid chromatography IM-MS platform (LC-IM-MS) and subsequent statistical analysis, a total of 183 core proteins demonstrated significant differences at both baseline and at week 8 timepoints between participants enrolled from African and non-African regions. The majority of the differentially expressed proteins were upregulated in participants from the African region, and included acute phase proteins, mediators of inflammation, as well as coagulation and complement pathways. Downregulated proteins in the African population were primarily linked to nutritional status and lipid metabolism pathways. We have identified differentially expressed nutrition and lipid pathway proteins by geographic region in TB patients undergoing treatment for pulmonary tuberculosis, which appear to be associated with differential treatment responses. Future TB clinical trials should collect expanded measures of nutritional status and further evaluate the relationship between nutrition and microbiologic treatment response.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Alternative Conceptual Models of the Subsurface at the Hanford Site

This report describes the use of a multipoint geostatistics (MPS) framework with multiple data types for developing alternative conceptual-mathematical models of the subsurface at the Hanford Site. Developing multiple conceptual-mathematical models of the site is important for assessing potential uncertainties related to the features, events, and processes that control the subsurface flow of groundwater and the transport of contaminants of concern (COCs). Evaluating the effects of these uncertainties can result in better site characterization, monitoring, and remedial decisions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Optical and photoelectric properties of surface barrier diodes based on n- Hg3In2Te6 crystals

The high radiation resistance of Hg3In2Te6 (MIT) single crystals to large doses of ionizing radiation makes devices quite attractive. Such a feature of the crystal structure has not only important advantages, but also causes serious technological difficulties in doping and controlling the specific resistance within the required limits and type of conductivity of single crystals. These technological difficulties create serious problems when creating structures with a potential barrier, especially with a p-n junction. At the moment, there are no publications on the creation of a p-n junction based on MIT. The only alternative is to create a potential barrier such as a Schottky diode or a metal-dielectric-semiconductor structure. This limits the use of MIT to produce, for example, rectifier diodes that can operate at relatively high reverse bias voltages. The typical resistivity of single crystals of MIT of n-type conductivity, which are used for the manufacture of diodes and photodiodes, is approximately equal to ρ≈103-104 Ω×cm. Such a specific resistance leads to a relatively large resistance of the neutral part of the single crystal, which in turn limits the direct currents of the rectifier diodes and significantly limits an important parameter of photodiodes - the dynamic range of the watt-ampere characteristic. This problem arises from the relatively high series resistance of the substrate. For rectifier diodes, this relatively large series resistance leads to a significant forward bias voltage drop, which reduces both the rectification factor and the amount of rectified current. We have already created diodes and photodiodes on Cr/MIT/Cr single crystals with a specific resistance of ρ≈103-104 Ω×cm. The diodes had relatively small dark currents but had the disadvantage of a relatively large specific resistance of the substrate, which we have already discussed above [1,2,3].

Sklyarchuk, V.↗
DOE OSTI2025

Modeling detonation with CartaBlanca simulations

The accurate modeling of high explosive (HE) detonation and the con- sequent large solid deformation, failure, plastic flow, porosity growth, and shock wave propagation is important because simulations can capture spatial and temporal features that experimental diagnostics cannot capture. However, the simulation of the explosive event poses challenges to a computational scientist. These include the accurate modeling of ductile damage, crack formation, plastic deformation, as well as physical and nu- merical instabilities. The material response can be history-dependent and subject to large material deformation. Our research simulates the impact of a high explosive (Detasheet) onto a tantulum metal plate. We performed the simulations using CartaBlanca at different mesh resolutions. We decided the study would be impactful if we perform the simulations with the Material Point Method. Differences were observed at the different mesh resolutions in velocity and nodal stress magnitude, so increased mesh resolutions may be required. In addition, the Discontinuous Galerkin method would be needed to account for the large gas expansion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Deep Learning for In-Situ Layer Quality Monitoring during Laser-Based Directed Energy Deposition (LB-DED) Additive Manufacturing Process

Defects are a leading issue for the rejection of parts manufactured through the Directed Energy Deposition (DED) Additive Manufacturing (AM) process. In an attempt to illuminate and advance in situ quality monitoring and control of workpieces, we present an innovative data-driven method that synchronously collects sensing data and AM process parameters with a low sampling rate during the DED process. The proposed data-driven technique determines the important influences that individual printing parameters and sensing features have on prediction at the inter-layer qualification to perform feature selection. Three Machine Learning (ML) algorithms including Random Forest (RF), Support Vector Machine (SVM), and Convolutional Neural Network (CNN) are used. During post-production, a threshold is applied to detect low-density occurrences such as porosity sizes and quantities from CT scans that render individual layers acceptable or unacceptable. This information is fed to the ML models for training. Training/testing are completed offline on samples deemed “high-quality” and “low-quality”, utilizing only features recorded from the build process. CNN results show that the classification of acceptable/unacceptable layers can reach between 90% accuracy while training/testing on a “high-quality” sample and dip to 65% accuracy when trained/tested on “low-quality”/“high-quality” (respectively), indicating over-fitting but showing CNN as a promising inter-layer classifier.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of Hybrid Gas–Dust Outbursts Observed at 67P/Churyumov–Gerasimenko

Cometary outbursts offer a valuable window into the composition of comet nuclei with their forceful ejection of dust and volatiles in explosive events, revealing the interior components of the comet. Understanding how different types of outbursts influence the dust properties and volatile abundances, to better interpret what signatures can be attributed to primordial composition and what features are the result of processing, is an important task best undertaken with a multi-instrument approach. The European Space Agency Rosetta mission to 67P/Churyumov–Gerasimenko carried a suite of instruments capable of carrying out this task in the near-nucleus coma with unprecedented spatial and spectral resolution. In this work, we discuss two outbursts that occurred 2015 November 7 and were observed by three instruments on board: the Alice ultraviolet spectrograph, the Visual Infrared and Thermal Imaging Spectrometer, and the Optical, Spectroscopic, and Infrared Remote Imaging System. Together, the observations show that mixed gas and dust outbursts can have different spectral signatures representative of their initiating mechanisms, with the first outburst showing indicators of a cliff collapse origin and the second more representative of fresh volatiles being exposed via a deepening fracture. This analysis opens up the possibility of remote spectral classification of cometary outbursts with future work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1971

The influence of thermospheric winds on the auroral red-line profile of atomic oxygen.

Discussion of the effect of thermospheric winds on the emission profile of lambda 6300. It is shown that meridional winds play a significant role in determining the shape of this emission and that the conventional diffusion of O(super 1 D) hypothesis, although important, is not adequate to explain the observed features completely.

Hays, P. B.↗
NASA NTRS1972

The Thailand programme of Earth Resources Technology Satellite

The author has identified the following significant results. Multispectral scanner image quality is considered excellent. It is immediately apparent that details of the coastline, water courses, and many other features readily apparent in the imagery will permit important updating and correction of available maps of Thailand.

Cheosakul, P.↗
NASA NTRS1986

The hydrogen coverage of interstellar PAHs

The rate at which the CH bond in interstellar Polycyclic Aromatic Hydrocarbons (PAHs) rupture due to the absorption of a UV photon has been calculated. The results show that small PAHs (less than or equal to 25 carbon atoms) are expected to be partially dehydrogenated in regions with intense UV fields, while large PAHs (greater than or equal to 25 atoms) are expected to be completely hydrogenated in those regions. Because estimate of the carbon content of interstellar PAHs lie in the range of 20 to 25 carbon atoms, dehydrogenation is probably not very important. Because of the absence of other emission features besides the 11.3 micrometer feature in ground-based 8 to 13 micrometer spectra, it has been suggested that interstellar PAHs are partially dehydrogenated. However, IRAS 8 to 22 micrometer spectra of most sources that show strong 7.7 and 11.2 micrometer emission features also show a plateau of emission extending from about 11.3 to 14 micrometer. Like the 11.3 micrometer feature, this new feature is attributed to the CH out of plane bending mode in PAHs. This new feature shows that interstellar PAHs are not as dehydrogenated as estimated from ground-based 8 to 13 micrometer spectra. It also constrains the molecular structure of interstellar PAHs. In particular, it seems that very condensed PAHs, such as coronene and circumcoronene, dominate the interstellar PAH mixture as expected from stability arguments.

Barker, J. R.↗
NASA NTRS1987

Formation of giant molecular clouds in global spiral structures: The role of orbital dynamics and cloud-cloud collisions

The different roles played by orbital dynamics and dissipative cloud-cloud collisions in the formation of giant molecular clouds (GMCs) in a global spiral structure are investigated. The interstellar medium (ISM) is simulated by a system of particles, representing clouds, which orbit in a spiral-perturbed, galactic gravitational field. The overall magnitude and width of the global cloud density distribution in spiral arms is very similar in the collisional and collisionless simulations. The results suggest that the assumed number density and size distribution of clouds and the details of individual cloud-cloud collisions have relatively little effect on these features. Dissipative cloud-cloud collisions play an important steadying role for the cloud system's global spiral structure. Dissipative cloud-cloud collisions also damp the relative velocity dispersion of clouds in massive associations and thereby aid in the effective assembling of GMC-like complexes.

Roberts, W. W., Jr.↗