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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

In this study, we investigate HNCO by resonant and nonresonant Auger electron spectroscopy at the K-edges of carbon, nitrogen, and oxygen, employing soft X-ray synchrotron radiation. In comparison with the isosteric but linear CO 2 molecule, spectra of the bent HNCO molecule are similar but more complex due to its reduced symmetry, wherein the degeneracy of the π-orbitals is lifted. Resonant Auger electron spectra are presented at different photon energies over the first core-excited 1s → 10a' resonance. All Auger electron spectra are assigned based on ab initio configuration interaction computations combined with the one-center approximation for Auger intensities and moment theory to consider vibrational motion. The calculated spectra were scaled by a newly introduced energy scaling factor, and generally, good agreement is found between experiment and theory for normal as well as resonant Auger electron spectra. A comparison of resonant Auger spectra with nonresonant Auger structures shows a slight broadening as well as a shift of the former spectra between –8 and –9 eV due to the spectating electron. Since HNCO is a small molecule and contains the four most abundant atoms of organic molecules, the reported Auger electron decay spectra will provide a benchmark for further theoretical approaches in the computation of core electron spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

STRUCTURE OF NON-FORCE-FREE MAGNETIC FLUX ROPES IN AN AMBIENT MEDIUM

The structure of non-force-free equilibrium magnetic flux ropes in an ambient medium of specified pressure p{sub a} is studied. A flux rope is a self-organized magnetized plasma structure consisting of a localized channel of electric current and the magnetic field arising from this current. An analytic method is developed to obtain one-dimensional equilibrium solutions satisfying c {sup -1} J Multiplication-Sign B - {nabla}p = 0 subject to the requirements that (1) all physical quantities be nonsingular and continuous, (2) pressure p(r) be physically admissible-real and non-negative, and (3) the magnetic field profile have ''minimum complexity''. The solutions are shown to be characterized by two parameters, B{sup *}{sub t}{identical_to} B-bar{sub t}/(8{pi}p{sub a}){sup 1/2} and B*{sub p} {identical_to} B{sub pa} /(8{pi}p{sub a} ){sup 1/2}, where B-bar{sub t} is the toroidal (axial) field averaged over the cross-sectional radius a and B{sub pa} is the poloidal (azimuthal) field at the edge of the current channel (r = a). The physical constraint on pressure defines equilibrium boundaries in the B*{sub t}-B*{sub p} space beyond which no physical solutions exist. The method is illustrated with a number of families of solutions governed by distinct physical constraints. The force-free limit with p{sub a} {ne} 0 is investigated and is found to be characterized by plasma {beta} = {infinity}. The local Alfven speed V{sub A} and plasma {beta} are computed. The results are scale-invariant.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Detailed Simulations of a Three-Stage Supercritical Carbon Dioxide Axial Compressor with a Focus on the Shrouded Stator Cavities Flow

This paper describes the findings of detailed simulations performed to investigate the impact of seal teeth cavity leakage flow on the aerodynamic and thermal performance of a three-stage supercritical CO 2 axial compressor. The study compares a shrouded stator configuration (with cavities) to a cantilevered stator configuration (without cavities) to highlight their differences. High-fidelity computational fluid dynamics simulations were performed using non-linear harmonic (NLH) and mixing plane assumptions, considering various possible rotor/stator interface configurations for mixing plane calculations. The key performance parameters for each case were compared, and the best-performing configuration selected for further analysis. The individual stage performance parameters are also examined and compared between the cantilevered and shrouded configurations. It was observed that in the shrouded case, the leakage flow enters the cavity downstream of the stator trailing edge and gets entrained into the primary flow upstream of the stator, leading to boundary layer changes at the hub and degradation of stator and downstream rotor performance. Vortical flow structures were also observed in the stator wells, which tended to change the flow angles around the region, thereby affecting mixing and velocity distribution, resulting in a slight deterioration of compressor performance. Additionally, the study examines windage heating due to shear work from rotating walls, including the seal teeth surface. The amount of shear work done on the leakage flow and the corresponding rise in fluid temperature were quantified, tabulated, and further compared with a simple analytical model, showing good agreement between them and, hence, validating the numerical approach used.

42 ENGINEERING↗
DOE OSTI2025

Fast Machine Learning for Quantum Control of Microwave Qudits on Edge Hardware

Quantum optimal control is a promising approach to improve the accuracy of quantum gates, but it relies on complex algorithms to determine the best control settings. CPU or GPU-based approaches often have delays that are too long to be applied in practice. It is paramount to have systems with extremely low delays to quickly and with high fidelity adjust quantum hardware settings, where fidelity is defined as overlap with a target quantum state. Here, we utilize machine learning (ML) models to determine control-pulse parameters for preparing Selective Number-dependent Arbitrary Phase (SNAP) gates in microwave cavity qudits, which are multi-level quantum systems that serve as elementary computation units for quantum computing. The methodology involves data generation using classical optimization techniques, ML model development, design space exploration, and quantization for hardware implementation. Our results demonstrate the efficacy of the proposed approach, with optimized models achieving low gate trace infidelity near $10^{-3}$ and efficient utilization of programmable logic resources.

Sanders, Flor [Columbia U.]↗
DOE OSTI2020

Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling

Herein, a detailed EDH reaction mechanism on Pt(111), Pt(211), Pt 3 Sn(111) and Pt 3 Sn(211) surfaces has been systematically computed with DFT. A mean-field micro-kinetic model has been established to simulate the product distribution and selectivity on each surface at experimentally relevant conditions. We have uncovered a number of different factors controlling the catalytic performance of Pt-based EDH catalysts, thus leading to a better understanding of experimentally detected phenomenon. In this study, the (111) and (211) model surfaces of Pt and Pt 3 Sn catalysts were chosen to represent the terrace and step-edge sites when simulating the EDH reaction mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Polarized XANES Monitors Femtosecond Structural Evolution of Photoexcited Vitamin B 12

Ultrafast, polarization-selective time-resolved X-ray absorption near-edge structure (XANES) was used to characterize the photochemistry of vitamin B 12 , cyanocobalamin (CNCbl), in solution. Cobalamins are important biological cofactors involved in methyl transfer, radical rearrangement, and light-activated gene regulation, while also holding promise as light-activated agents for spatiotemporal controlled delivery of therapeutics. We introduce polarized femtosecond XANES, combined with UV–visible spectroscopy, to reveal sequential structural evolution of CNCbl in the excited electronic state. Femtosecond polarized XANES provides the crucial structural dynamics link between computed potential energy surfaces and optical transient absorption spectroscopy. Polarization selectivity can be used to uniquely identify electronic contributions and structural changes, even in isotropic samples when well-defined electronic transitions are excited. Our XANES measurements reveal that the structural changes upon photoexcitation occur mainly in the axial direction, where elongation of the axial Co–CN bond and Co–N Im bond on a 110 fs time scale is followed by corrin ring relaxation on a 260 fs time scale. In conclusion, these observations expose features of the potential energy surfaces controlling cobalamin reactivity and deactivation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Transport barriers to self-propelled particles in fluid flows

Here, we present theory and experiments demonstrating the existence of invariant manifolds that impede the motion of microswimmers in two-dimensional fluid flows. One-way barriers are apparent in a hyperbolic fluid flow that block the swimming of both smooth-swimming and run-and-tumble Bacillus subtilis bacteria. We identify key phase-space structures, called swimming invariant manifolds (SwIMs), that serve as separatrices between different regions of long-time swimmer behavior. When projected into xy space, the edges of the SwIMs act as one-way barriers, consistent with the experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Local-Ising-type magnetic order and metamagnetism in the rare-earth pyrogermanate Er 2 Ge 2 O 7

The recent discoveries of proximate quantum spin-liquid compounds and their potential application in quantum computing informs the search for new candidate materials for quantum spin-ice and spin-liquid physics. While the majority of such work has centered on members of the pyrochlore family due to their inherently frustrated linked tetrahedral structure, the rare-earth pyrogermanates also show promise for possible frustrated magnetic behavior. With the familiar stoichiometry R 2 Ge 2 O 7 , these compounds generally have tetragonal symmetry with a rare-earth sublattice built of a spiral of alternating edge and corner-sharing rare-earth site triangles. Studies on Dy 2 Ge 2 O 7 and Ho 2 Ge 2 O 7 have shown tunable low temperature antiferromagnetic order, a high frustration index, and spin-ice-like dynamics. Here we use neutron diffraction to study magnetic order in Er 2 Ge 2 O 7 (space group P4 1 2 1 2) and find the lowest yet Neél temperature in the pyrogermanates of 1.15 K. Using neutron powder diffraction, we find the magnetic structure to order with k=(0,0,0) ordering vector, magnetic space group symmetry P4' 1 2 1 2', and a refined Er moment of m=8.1μ B near the expected value for the Er 3+ free ion. Provocatively, the magnetic structure exhibits similar “local Ising” behavior to that seen in the pyrocholres where the Er moment points up or down along the short Er-Er bond. Upon applying a magnetic field, we find a first-order metamagnetic transition at ~0.35T to a lower symmetry P2' 1 2' 1 2 structure. This magnetic transition involves an inversion of Er moments aligned antiparallel to the applied field describing a class I spin-flip-type transition, indicating a strong local anisotropy at the Er site—reminiscent of that seen in the spin-ice pyrochlores.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multimodal Approaches for Leveraging Domain Knowledge with State-of-the-Art Machine Learning to Engineer Biocatalysts

This grant aimed to accelerate the development of specialized enzymes—biological catalysts essential for sustainable manufacturing and medicine—by integrating traditional laboratory evolution with cutting-edge artificial intelligence. To achieve this, we developed a suite of high-throughput sequencing tools and a centralized database to bridge the gap between a protein’s genetic "code" and its physical function. By training machine learning models on large datasets, we also demonstrated the ability to move beyond slow, trial-and-error testing to a "generative" approach, where AI can independently design new, versatile enzymes like tryptophan synthases. Ultimately, these findings demonstrate that combining laboratory data with computer-guided design enables the engineering of highly efficient biological tools with unprecedented speed and precision.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Cybersecurity Considerations and Research Pathways for Grid-Interactive Efficient Buildings

Federal facilities serve critical missions and functions that require safe, reliable, and efficient operations. Digitization of several facility operations has increased the cost-effectiveness of energy usage and optimization of energy system performance. As the building controls landscape shifts to become more connected and smarter, building operators now face unique opportunities and challenges to adopt smart enabled devices that can lower energy usage while also optimizing building system performance. The grid-interactive efficient buildings (GEB) initiative aims to make buildings cleaner and more flexible through these smart devices. Smart enabled devices allow greater connectivity and control through remote operations and provide crucial data for analytics and increased efficiency. GEBs enable demand flexibility that has the potential to reduce electrical costs and transform the grid edge where buildings connect to power grids. This operation of interconnected systems, if not designed with cybersecurity practices, causes security gaps and introduces potential attack paths by adversarial and non-adversarial entities leading to disruption of operations.

building controls↗
DOE OSTI2016

Clinical introduction of image lag correction for a cone beam CT system

Purpose: Image lag in the flat-panel detector used for Linac integrated cone beam computed tomography (CBCT) has a degrading effect on CBCT image quality. The most prominent visible artifact is the presence of bright semicircular structure in the transverse view of the scans, known also as radar artifact. Several correction strategies have been proposed, but until now the clinical introduction of such corrections remains unreported. In November 2013, the authors have clinically implemented a previously proposed image lag correction on all of their machines at their main site in Amsterdam. The purpose of this study was to retrospectively evaluate the effect of the correction on the quality of CBCT images and evaluate the required calibration frequency. Methods: Image lag was measured in five clinical CBCT systems (Elekta Synergy 4.6) using an in-house developed beam interrupting device that stops the x-ray beam midway through the data acquisition of an unattenuated beam for calibration. A triple exponential falling edge response was fitted to the measured data and used to correct image lag from projection images with an infinite response. This filter, including an extrapolation for saturated pixels, was incorporated in the authors’ in-house developed clinical CBCT reconstruction software. To investigate the short-term stability of the lag and associated parameters, a series of five image lag measurement over a period of three months was performed. For quantitative analysis, the authors have retrospectively selected ten patients treated in the pelvic region. The apparent contrast was quantified in polar coordinates for scans reconstructed using the parameters obtained from different dates with and without saturation handling. Results: Visually, the radar artifact was minimal in scans reconstructed using image lag correction especially when saturation handling was used. In patient imaging, there was a significant reduction of the apparent contrast from 43 ± 16.7 to 15.5 ± 11.9 HU without the saturation handling and to 9.6 ± 12.1 HU with the saturation handling, depending on the date of the calibration. The image lag correction parameters were stable over a period of 3 months. The computational load was increased by approximately 10%, not endangering the fast in-line reconstruction. Conclusions: The lag correction was successfully implemented clinically and removed most image lag artifacts thus improving the image quality. Image lag correction parameters were stable for 3 months indicating low frequency of calibration requirements.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Defects in SiC for Quantum Computing

Many novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. Furthermore, the divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-I-17: Comparison of Two Novel Algorithms for the Modulation Transfer Function of CT Using a Simple Cylindrical Phantom

Purpose: To compare and analyze two novel algorithms for the assessment of modulation transfer functions (MTFs) of computed tomography (CT) systems using a simple acrylic cylindrical phantom Method and Materials: Images of the acrylic cylindrical phantom were acquired by a GE LightSpeed 16 RT (GE Healthcare, Milwaukee, WI) using 120 kVp, 330 mA, 2.5 mm slice thickness, 10 cm field-of view (FOV), four reconstruction kernels (e.g. standard, soft, detail, bone, and lung). Two different algorithms were used to analyze images for MTF assessment. First, Richard et al. suggested a task-based MTF assessment method through an edge spread function (ESF) which described pixel intensities as a function of distance from the center. The MTF was obtained as the absolute value of Fourier transform of the differentiated ESF. Second, Ohkubo et al. devised an effective method to determine the point spread function (PSF) of CT system accompanied with verification. The line spread function (LSF), which was the one-dimensional integration of the PSF, was used to obtain the MTF. We validated the reliability of two above-mentioned methods through the comparison with a conventional method using a thin tungsten wire phantom. Results: The measured MTFs by two methods were mostly similar each other for standard, soft, and detail kernels. In 0.6 lp/mm, the MTF difference between two methods were 0.012(standard), 0.004(soft), and 0.037(detail). They also coincided with the MTF by the conventional method well. However, there were considerable distinctions for bone and lung kernels containing edge enhancement that might cause undershoots near the peak of the LSF. Conclusions: We compared two novel methods to assess task-based MTFs for clinical CT systems especially using a simple acrylic cylindrical phantom with high-convenience and low-cost, and validated them against a conventional method. This work can provide a practical solution to users for the quality assurance of CT.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-D-BRA-05: Pseudo In Vivo Patient Dosimetry Using a 3D-Printed Patient-Specific Phantom

Purpose: To test the feasibility of using 3D-printed patient-specific phantoms for intensity-modulated radiation therapy (IMRT) quality assurance (QA). Methods: We created a patient-specific whole-head phantom using a 3D printer. The printer data file was created from high-resolution DICOM computed tomography (CT) images of 3-year old child treated at our institution for medulloblastoma. A custom-modified extruder system was used to create tissue-equivalent materials. For the printing process, the Hounsfield Units from the CT images were converted to proportional volumetric densities. A 5-field IMRT plan was created from the patient CT and delivered to the 3D- phantom. Dose was measured by an ion chamber placed through the eye. The ion chamber was placed at the posterior edge of the planning target volume in a high dose gradient region. CT scans of the patient and 3D-phantom were fused by using commercial treatment planning software (TPS). The patient’s plan was calculated on the phantom CT images. The ion chamber’s active volume was delineated in the TPS; dose per field and total dose were obtained. Measured and calculated doses were compared. Results: The 3D-phantom dimensions and tissue densities were in good agreement with the patient. However, because of a printing error, there was a large discrepancy in the density in the frontal cortex. The calculated and measured treatment plan doses were 1.74 Gy and 1.72 Gy, respectively. For individual fields, the absolute dose difference between measured and calculated values was on average 3.50%. Conclusion: This study demonstrated the feasibility of using 3D-printed patient-specific phantoms for IMRT QA. Such phantoms would be particularly advantageous for complex IMRT treatment plans featuring high dose gradients and/or for anatomical sites with high variation in tissue densities. Our preliminary findings are promising. We anticipate that, once the printing process is further refined, the agreement between measured and calculated doses will improve.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

10-Year Strategic Vision: Forging the Future of the DOE JGI

Dramatic technological advances in genomics continue to transform modern biology. The DOE Joint Genome Institute (DOE JGI) has been at the leading edge of large-scale sequence-based science from its inception. Presently our ability to generate genomic data greatly outpaces our capacity to convert these data into biological insights. Bridging the gap between a sequenced genome and understanding of organism-scale functions is a significant unsolved problem in modern biology. Consequently, as the DOE JGI plans for its future, a major objective is to couple the generation of sequence data with the development of new large-scale experimental and computational capabilities to functionally annotate DNA sequences, thereby narrowing the gap between generation and interpretation of sequence data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Multimode turbulent flow measurements using magnetic resonance imaging- and laser-based techniques and computational fluid dynamics simulations

We studied the flow field characteristics of a turbulent flow over a regularized cube array with a perpendicular injection flow through the floor between the second and third cubical elements, representing the complex flow interactions of a 3D jet and the wake flows behind cubical obstacles. Four different experimental measurements were performed: two magnetic resonance imaging-based measurements for three-dimensional three-component velocity (MRV) and concentration (MRC) and two laser-based techniques, particle image velocimetry (PIV) and planar laser-induced fluorescence (PLIF), for two-dimensional two-component velocity and concentration measurement, respectively. The mainstream Reynolds number is Re = 15 000⁠, based on the primary inlet velocity U m and channel height D H ⁠, whereas the injector Reynolds number is Re j = 3400⁠, based on the injector velocity U j and the injector's exit width D j ⁠. Numerical simulations were performed for the studied flow configuration of turbulent flow over a regularized cube array using Reynolds-averaged Navier–Stokes (RANS) and large-eddy simulation (LES) approaches. Results obtained from experimental measurements—including MRV, MRC, PIV, and PLIF—as well as RANS and LES simulations are discussed and compared along several horizontal and vertical planes of the studied configuration. In addition, 3D turbulent flow structures, such as leading-edge vortex, horseshoe vortex, and jet shear-layer vortex, and the isosurfaces of scalar concentration successfully revealed by MRV and MRC techniques were found to be in very good agreement with those 3D features extracted from RANS and LES simulations. In conclusion, the high-resolution experimental and numerical database obtained from this study could be useful for validation and verification of numerical codes.

Computational fluid dynamics↗
DOE OSTI2023

Local Decomposition of Hexahedral Singular Nodes into Singular Curves

Hexahedral (hex) meshing is a long studied topic in geometry processing with many challenging associated problems. Hex meshes vary from structured to unstructured depending on application or domain of interest. Fully structured meshes require that all interior mesh edges be adjacent to four hexes each. Edges failing this criteria are singular and indicate an unstructured hex mesh. Singular edges join together into singular curves that either form closed cycles, end on the mesh boundary, or end at a singular node, a complex junction of more than two singular curves. Hex meshes with more complex singular nodes tend to have more distorted elements and smaller scaled Jacobian values. In this work, we study the topology of singular nodes. We show that all eight of the most common singular nodes are decomposable into just singular curves. We further show that all singular nodes, regardless of edge valence, are locally decomposable. Finally we demonstrate these decompositions on hex meshes, thereby decreasing their distortion and converting all singular nodes into singular curves. In conclusion, with this decomposition, the enigmatic complexity of 3D singular nodes becomes effectively 2D.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A non-stationary image prior combination in super-resolution

Here, a new Bayesian Super-Resolution(SR) image registration and reconstruction method is proposed. The new method utilizes a prior distribution based on a general combination of spatially adaptive, or non-stationary, image filters, which includes an adaptive local strength parameter able to preserve both image edges and textures. With the application of variational techniques, the proposed method allows for the automatic estimation of all problem unknowns. An experimental comparison between state of the art methods and the proposed SR approach has been performed on both synthetic and real images.

97 MATHEMATICS AND COMPUTING↗