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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Mineral classification map using MF and SAM techniques: A case study in the Nohwa Island, Korea

The purpose of this study is to map pyprophyllite distribution at surface of the Nohwa deposit, Korea by using Advanced Spaceborne Thermal Emission and Reflectance Radiometer (ASTER) data. For this, combined Spectral Angle Mapper (SAM), and Matched Filtering (MF) technique based on mathematical algorithm was applied. The regional distribution of high-grade and low-grade pyrophyllite in the Nohwa deposit area could be differentiated by this method. The results of this study show that ASTER data analysis using combination of SAM and MF techniques will assist in exploration of pyrophyllite at the exposed surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High-speed, room-temperature quantum cascade detectors at 4.3 μm

We present high-speed, room-temperature operated 4.3 μm quantum cascade detectors. The devices are processed as square mesas with 50 Ω coplanar access line and air-bridge connector. The high frequency features are explored using microwave rectification technique and a RLC circuit model. The -3 dB cutoff frequency is experimentally 9 GHz and 4 GHz for 20×20 μm{sup 2} and 50×50 μm{sup 2} detectors, respectively. The equivalent circuit analysis shows that a second order filter feature governs the devices. Higher cutoff frequency can be achieved by eliminate the parasitics further.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2

The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small-molecule inhibitors of Mac1 have great therapeutic potential, at the outset of the COVID-19 pandemic, there were no well-validated inhibitors for this protein nor, indeed, the macrodomain enzyme family, making this target a pharmacological orphan. Here, we report the structure-based discovery and development of several different chemical scaffolds exhibiting low- to sub-micromolar affinity for Mac1 through iterations of computer-aided design, structural characterization by ultra-high-resolution protein crystallography, and binding evaluation. Potent scaffolds were designed with in silico fragment linkage and by ultra-large library docking of over 450 million molecules. Both techniques leverage the computational exploration of tangible chemical space and are applicable to other pharmacological orphans. Overall, 160 ligands in 119 different scaffolds were discovered, and 153 Mac1-ligand complex crystal structures were determined, typically to 1 Å resolution or better. Our analyses discovered selective and cell-permeable molecules, unexpected ligand-mediated conformational changes within the active site, and key inhibitor motifs that will template future drug development against Mac1.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

A novel pillar indentation splitting test for measuring fracture toughness of thin ceramic coatings

Fracture toughness is an important material property that plays a role in determining the in-service mechanical performance and adhesion of thin ceramic films. Unfortunately, measuring thin film fracture toughness is affected by influences from the substrate and the large residual stresses that can exist in the films. In this paper, we explore a promising new technique that potentially overcomes these problems based on nanoindentation testing of micro-pillars produced by focused ion beam milling of the films. By making the pillar diameter approximately equal to its length, the residual stress in the pillar’s upper portion is almost fully relaxed, and when indented with a sharp Berkovich indenter, the pillars fracture by splitting at reproducible loads that are readily quantified by a sudden displacement excursion in the load displacement behavior. Cohesive finite element simulations are used to analyze and develop, for a given material, a simple relation between the critical load at failure, pillar radius, and fracture toughness. The main novel aspect of this work is that neither crack geometries nor crack sizes need to be measured post test. Furthermore, the residual stress can be measured at the same time with toughness, by comparing the indentation results from the stress-free pillars and the as-deposited film. The method is tested on three different hard coatings formed by physical vapor deposition: titanium nitride, chromium nitride, and a CrAlN/Si 3 N 4 nanocomposite. Results compare well to independently measured values of fracture toughness for the three brittle films. The technique offers several benefits over existing methods.

42 ENGINEERING↗
DOE OSTI2012

ON THE MASS DISTRIBUTION AND BIRTH MASSES OF NEUTRON STARS

We investigate the distribution of neutron star masses in different populations of binaries, employing Bayesian statistical techniques. In particular, we explore the differences in neutron star masses between sources that have experienced distinct evolutionary paths and accretion episodes. We find that the distribution of neutron star masses in non-recycled eclipsing high-mass binaries as well as of slow pulsars, which are all believed to be near their birth masses, has a mean of 1.28 M{sub Sun} and a dispersion of 0.24 M{sub Sun }. These values are consistent with expectations for neutron star formation in core-collapse supernovae. On the other hand, double neutron stars, which are also believed to be near their birth masses, have a much narrower mass distribution, peaking at 1.33 M{sub Sun }, but with a dispersion of only 0.05 M{sub Sun }. Such a small dispersion cannot easily be understood and perhaps points to a particular and rare formation channel. The mass distribution of neutron stars that have been recycled has a mean of 1.48 M{sub Sun} and a dispersion of 0.2 M{sub Sun }, consistent with the expectation that they have experienced extended mass accretion episodes. The fact that only a very small fraction of recycled neutron stars in the inferred distribution have masses that exceed {approx}2 M{sub Sun} suggests that only a few of these neutron stars cross the mass threshold to form low-mass black holes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Star-galaxy classification in the Dark Energy Survey Y1 dataset

Here, we perform a comparison of different approaches to star-galaxy classification using the broad-band photometric data from Year 1 of the Dark Energy Survey. We explore and compare different techniques to address this problem: morphological versus using additional flux information, differences between machine-learning, cut based and template fitting including Hierarchical Bayesian methods and catalogue-based versus image-based analyses. This is done by performing a wide range of tests with and without external ‘truth’ information, which can be ported to other similar datasets. We make a broad evaluation of the performance of the classifiers in two science cases with DES data that are most affected by this systematic effect: large-scale structure and Milky Way studies. In general, even though the default morphological classifiers used for DES Y1 cosmology studies are sufficient to maintain a low level of systematic contamination from stellar mis-classification, contamination can be reduced to the O (1%) level by using multi-epoch and infrared information from external datasets. For Milky Way studies the stellar sample can be augmented by ~20% for a given flux limit. Reference catalogues used in this work are available at http://des.ncsa.illinois.edu/releases/y1a1.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

X-ray spectroscopic investigation of crystal fields in Ce 2 Rh 1 − x Ir x In 8 heavy fermions

The higher dimensionality in the crystal fields of the Ce 2 M In 8 ( M = Rh , Ir ) compounds and its interplay with hybridization and disorder are key ingredients to understand the complex phase diagrams by this family, which have been explored extensively by macroscopic techniques. Here, we present an investigation of the crystal-electric field schemes of Ce 2 Rh 1 − x Ir x In 8 using x-ray absorption spectroscopy. Our full multiplet calculations for the 4 f 1 configuration of Ce 3 + to describe the temperature-dependent linear dichroism in Ce 2 M In 8 are consistent with a Γ 7 1 = 1 − α 2 · | ∓ 3 2 〉 − | α | · | ± 5 2 〉 ground state containing a predominant | ± 3 / 2 〉 contribution that increases further with x . This enhancement is believed to favor superconductivity in Ce-based heavy fermion materials, observed in previous results in the Ce M In 5 family. Our recent observations shed light on the unexpected emergence of the ambient-pressure superconducting dome in the center of the composition phase diagram and its subsequent suppression on the Ir-rich side due to the early onset of fluctuations associated with the structurally more disordered state, inferred from previous neutron magnetic diffraction experiments. Published by the American Physical Society 2024

Christovam, D. S. (ORCID:0000000250698107)↗
DOE OSTI2025

Graph reinforcement learning for exploring model spaces beyond the standard model

We present a methodology for performing scans of beyond the standard model (BSM) parameter spaces with reinforcement learning. We identify a novel procedure using graph neural networks that is capable of exploring spaces of models without the user specifying a fixed particle content, allowing broad classes of BSM models to be explored—in theory, the technique is applicable to nearly any model space with a prespecified gauge group. We provide a generic procedure by which a suitable graph grammar can be developed for any BSM model that features user-specified symmetry groups and a finite number of different possible particle species, the use of which is applicable to a variety of machine learning tasks over the actions of BSM theories beyond our particular reinforcement learning use case. As a proof of concept, we construct the graph grammar for theories with vectorlike leptons that may or may not be charged under a dark U ( 1 ) group, inspired by portal matter extensions of the sub-GeV vector portal/kinetic mixing simplified dark matter models. We then use this graph grammar to create a reinforcement learning environment tasked with creating models with these vectorlike leptons that are consistent with a list of a variety of precision observables. The reinforcement learning agent succeeds in developing models that can address the observed muon anomalous magnetic moment discrepancy while remaining consistent with flavor violation and electroweak precision observables, including both constructions that have previously been studied as well as new models that have not, to our knowledge, previously been identified. By inspecting the resulting ensembles of models that the agent produces and experimenting with different configurations for our reinforcement learning environment and graph grammar, we also infer various lessons about the development of these environments that can be transferable to reinforcement learning scans of more complicated model spaces and comment on future directions for the development of this technique into a more mature tool. Published by the American Physical Society 2025

Wojcik, George N.↗
DOE OSTI2024

Nuclear Quadrupole Resonance for Substance Detection

This review paper provides a comprehensive overview of recent advances in nuclear quadrupole resonance (NQR) spectroscopy for substance detection, highlighting its principles, methodologies, and applications. The paper elucidates the fundamental physics underlying NQR spectroscopy, emphasizing the interaction between nuclear quadrupole moments and electric field gradients. It explores the various experimental techniques and instrumentation developments that have enabled the sensitive detection and precise characterization of substances containing quadrupolar nuclei. A significant portion of the survey is dedicated to discussing the diverse applications of NQR spectroscopy, including the detection of explosives, drug pharmaceuticals, and material authentication. Furthermore, the survey examines the challenges and limitations associated with NQR spectroscopy, including issues related to signal-to-noise ratio (SNR), temperature dependency, and substance restrictions. Strategies to overcome these challenges are discussed, offering insights into the future directions of NQR spectroscopy research that includes artificial intelligence (AI), internet of things (IoT) integration, incorporating a cloud database for NQR parameter storage, and multi-modal analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Self-Aligned Selective Area Front Contacts on Poly -Si/SiO x Passivating Contact c -Si Solar Cells

We report both polarity poly-Si/SiO x passivating contacts in a front/back device configuration may represent the next solar cell architecture after tunnel oxide passivating contacts (TOPCon) cells, but high parasitic absorption in the front poly -Si layer often limits its performance. This work explores a wet etching technique to remove the front poly -Si in the nonmetallized regions using self-aligned metal grids as an etch mask. We systematically examine various dielectric layers (SiN x ,Al 2 O 3 , and stacks thereof) to study the repassivation of the etched n + surface, and find that an SiN x /Al 2 O 3 passivation stack can effectively repassivate the etched surface, which we attribute to field-effect passivation from the positive fixed charge from the SiN x layer, and excellent chemical passivation property from Al 2 O 3 in the form of atomic H. We demonstrate a front/back poly-Si/SiO x passivating contact device, with an open-circuit voltage (V oc ) of 690 mV, short-circuit current density (J sc ) of 39.8 mA/cm 2 , fill factor of 78%, and power conversion efficiency of 21.4%. Furthermore, simulations using SunSolve and Quokka 3 show good agreement with both the optical and electrical properties of the experimental device. The power loss analysis reveals improvements in the optical loss from the back Ti adhesion and front SiN x layers would lead to a 23.5% device. Lastly, a techno-economic model compares the production cost of this improved cell with the current TOPCon cells. Our results highlight that further cost reductions in single-sided doped poly -Si layers are needed to compete with mainstream passivated emitter and rear cell, and TOPCon technologies.

14 SOLAR ENERGY↗
DOE OSTI2016

Propagating Mixed Uncertainties in Cyber Attacker Payoffs: Exploration of Two-Phase Monte Carlo Sampling and Probability Bounds Analysis

Securing cyber-systems on a continual basis against a multitude of adverse events is a challenging undertaking. Game-theoretic approaches, that model actions of strategic decision-makers, are increasingly being applied to address cybersecurity resource allocation challenges. Such game-based models account for multiple player actions and represent cyber attacker payoffs mostly as point utility estimates. Since a cyber-attacker’s payoff generation mechanism is largely unknown, appropriate representation and propagation of uncertainty is a critical task. In this paper we expand on prior work and focus on operationalizing the probabilistic uncertainty quantification framework, for a notional cyber system, through: 1) representation of uncertain attacker and system-related modeling variables as probability distributions and mathematical intervals, and 2) exploration of uncertainty propagation techniques including two-phase Monte Carlo sampling and probability bounds analysis.

cyber security↗
DOE OSTI2018

Beyond Relaxation and Newton–Raphson: Solving AC OPF for Multi-Phase Systems With Renewables

This paper focuses on the AC Optimal Power Flow (OPF) problem for multi-phase systems. Particular emphasis is given to systems with high integration of renewables, where adjustments of the real and reactive output powers from renewable sources of energy are necessary in order to enforce voltage regulation. The AC OPF problem is known to be nonconvex (and, in fact, NP-hard). Convex relaxation techniques have been recently explored to solve the OPF task with reduced computational burden; however, sufficient conditions for tightness of these relaxations are only available for restricted classes of system topologies and problem setups. Identifying feasible power-flow solutions remains hard in more general problem formulations, especially in unbalanced multi-phase systems with renewables. To identify feasible and optimal AC OPF solutions in challenging scenarios where existing methods may fail, this paper leverages the Feasible Point Pursuit - Successive Convex Approximation algorithm - a powerful approach for general nonconvex quadratically constrained quadratic programs. The merits of the approach are illustrated using single- and multiphase distribution networks with renewables, as well as several transmission systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

TH-A-18C-01: Design Optimization of Segmented Scintillators for Megavoltage Cone- Beam CT

Purpose: Active matrix flat-panel imagers incorporating thick, segmented scintillators for megavoltage cone-beam CT (MV CBCT) imaging have demonstrated strong potential for facilitating soft-tissue visualization at low, clinically practical doses. In order to identify scintillator design parameters that optimize performance for this purpose, a modeling technique which includes both radiation and optical effects and which lends itself to computationally practical implementation has been developed and explored. Methods: A hybrid modeling technique, based on Monte Carlo event-by-event simulation of radiation transport and separate determination of optical effects, was devised as an alternative to computationally prohibitive event-by- event simulations of both radiation and optical transport. The technique was validated against empirical results from a previously reported 1.13 cm thick, 1.016 mm element-to-element pitch BGO scintillator prototype. Using this technique, the contrast-to-noise ratio (CNR) and spatial resolution performance of numerous scintillator designs, with thicknesses ranging from 0.5 to 6 cm and pitches ranging from 0.508 to 1.524 mm, were examined. Results: CNR and spatial resolution performance for the various scintillator designs demonstrate complex behavior as scintillator thickness and pitch are varied - exhibiting a clear trade-off between these two imaging metrics up to a thickness of ~3 cm. Based on these results, an optimization map highlighting those regions of design that provide a balance between these metrics was created. The map indicates that, for a given set of optical parameters, scintillator thickness and pitch can be judiciously chosen to maximize performance without resorting to thicker, more costly scintillators. Conclusion: Modeling radiation and optical effects in thick, segmented scintillators through use of a hybrid modeling technique provides a practical way to gain insight as to how to optimize the performance of such devices for radiotherapy imaging. Assisted by such modeling, the development of practical designs should greatly facilitate low-dose, soft tissue visualization through MV CBCT imaging. This project was supported in part by NIH grant R01 CA051397.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

SU-E-T-29: A Dosimetric Study of Volumetric Modulated Arc Therapy with Simultaneous Integrated Boost for Rectal Cancer

Purpose: To compare the dosimetric differences among fixed field intensity-modulated radiotherapy (IMRT) and double-arc volumetricmodulated arc therapy (VMAT) plans with simultaneous integrated boost in rectal cancer. Methods: Ten patients with rectal cancer previously treated with IMRT were included in this analysis. For each patient, two treatment techniques were designed for each patient: the fixed 7 fields IMRT and double-arc VMAT with RapidArc technique. The treatment plan was designed to deliver in one process with simultaneous integrated boost (SIB). The prescribed doses to the planning target volume of the subclinical disease (PTV1) and the gross disease (PTV2) were 45 Gy and 55 Gy in 25 fractions, respectively. The dose distribution in the target, the dose to the organs at risk, total MU and the delivery time in two techniques were compared to explore the dosimetric differences. Results: For the target dose and homogeneity in PTV1 and PTV2, no statistically differences were observed in the two plans. VMAT plans showed a better conformity in PTV1. VMAT plans reduced the mean dose to bladder, small bowel, femur heads and iliac wings. For iliac wings, VMAT plans resulted in a statistically significant reduction in irradiated volume of 15 Gy, 20 Gy, 30 Gy but increased the 10 Gy irradiated volume. VMAT plans reduced the small bowel irradiated volume of 20 Gy and 30 Gy. Compared with IMRT plans, VMAT plans showed a significant reduction of monitor units by nearly 30% and reduced treatment time by an average of 70% Conclusion: Compared to IMRT plans, VMAT plans showed the similar target dose and reduced the dose of the organs at risk, especially for small bowel and iliac wings. For rectal cancer, VMAT with simultaneous integrated boost can be carried out with high quality and efficiency.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Single crystals of (FeIn{sub 2}S{sub 4}){sub x} · (CuIn{sub 5}S{sub 8}){sub 1–x} alloys: Crystal structure, nuclear gamma resonance spectra, and thermal expansion

FeIn{sub 2}S{sub 4} and CuIn{sub 5}S{sub 8} compounds and (FeIn{sub 2}S{sub 4}){sub x} · (CuIn{sub 5}S{sub 8}){sub 1–x} alloy single crystals are grown by planar crystallization. It is shown that both of the initial FeIn{sub 2}S{sub 4} and CuIn{sub 5}S{sub 8} compounds and alloys on their basis crystallize with the formation of the cubic spinel structure. It is established that the unit-cell parameter a linearly varies with the composition parameter x. By means of nuclear gamma resonance spectroscopy in the transmission mode of measurements, the local states of iron ions in the alloys are studied. For the single crystals grown in the study, thermal expansion is explored using the dilatometry technique, the thermal-expansion coefficients are determined, and the Debye temperature and rms (root-mean-square) dynamic displacements are calculated.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ultrafast carrier dynamics in terahertz photoconductors and photomixers: beyond short-carrier-lifetime semiconductors

Abstract Efficient terahertz generation and detection are a key prerequisite for high performance terahertz systems. Major advancements in realizing efficient terahertz emitters and detectors were enabled through photonics-driven semiconductor devices, thanks to the extremely wide bandwidth available at optical frequencies. Through the efficient generation and ultrafast transport of charge carriers within a photo-absorbing semiconductor material, terahertz frequency components are created from the mixing products of the optical frequency components that drive the terahertz device – a process usually referred to as photomixing. The created terahertz frequency components, which are in the physical form of oscillating carrier concentrations, can feed a terahertz antenna and get radiated in case of a terahertz emitter, or mix with an incoming terahertz wave to down-convert to DC or to a low frequency photocurrent in case of a terahertz detector. Realizing terahertz photoconductors typically relies on short-carrier-lifetime semiconductors as the photo-absorbing material, where photocarriers are quickly trapped within one picosecond or less after generation, leading to ultrafast carrier dynamics that facilitates high-frequency device operation. However, while enabling broadband operation, a sub-picosecond lifetime of the photocarriers results in a substantial loss of photoconductive gain and optical responsivity. In addition, growth of short-carrier-lifetime semiconductors in many cases relies on the use of rare elements and non-standard processes with limited accessibility. Therefore, there is a strong motivation to explore and develop alternative techniques for realizing terahertz photomixers that do not rely on these defect-introduced short-carrier-lifetime semiconductors. This review will provide an overview of several promising approaches to realize terahertz emitters and detectors without short-carrier-lifetime semiconductors. These novel approaches utilize p-i-n diode junctions, plasmonic nanostructures, ultrafast spintronics, and low-dimensional materials to offer ultrafast carrier response. These innovative directions have great potentials for extending the applicability and accessibility of the terahertz spectrum for a wide range of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Planning for Pre-Exascale Platform Environment (Fiscal Year 2015 Level 2 Milestone 5216)

This Plan for ASC Pre-Exascale Platform Environments document constitutes the deliverable for the fiscal year 2015 (FY15) Advanced Simulation and Computing (ASC) Program Level 2 milestone Planning for Pre-Exascale Platform Environment. It acknowledges and quantifies challenges and recognized gaps for moving the ASC Program towards effective use of exascale platforms and recommends strategies to address these gaps. This document also presents an update to the concerns, strategies, and plans presented in the FY08 predecessor document that dealt with the upcoming (at the time) petascale high performance computing (HPC) platforms. With the looming push towards exascale systems, a review of the earlier document was appropriate in light of the myriad architectural choices currently under consideration. The ASC Program believes the platforms to be fielded in the 2020s will be fundamentally different systems that stress ASC’s ability to modify codes to take full advantage of new or unique features. In addition, the scale of components will increase the difficulty of maintaining an errorfree system, thus driving new approaches to resilience and error detection/correction. The code revamps of the past, from serial- to vector-centric code to distributed memory to threaded implementations, will be revisited as codes adapt to a new message passing interface (MPI) plus “x” or more advanced and dynamic programming models based on architectural specifics. Development efforts are already underway in some cases, and more difficult or uncertain aspects of the new architectures will require research and analysis that may inform future directions for program choices. In addition, the potential diversity of system architectures may require parallel if not duplicative efforts to analyze and modify environments, codes, subsystems, libraries, debugging tools, and performance analysis techniques as well as exploring new monitoring methodologies. It is difficult if not impossible to selectively eliminate some of these activities until more information is available through simulations of potential architectures, analysis of systems designs, and informed study of commodity technologies that will be the constituent parts of future platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Nominations for the 2017 NNSA Pollution Prevention Awards

In the field of nuclear forensics, one of the biggest challenges is to dissolve postdetonation debris for analysis. Debris generated after a nuclear detonation is a glassy material that is difficult to dissolve with chemicals. Traditionally, concentrated nitric acid, hydrofluoric acid, or sulfuric acid are employed during the dissolution. These acids, due to their corrosive nature, are not suitable for in-field/on-site sample preparations. Uranium oxides are commonly present in nuclear fuel processing plants and nuclear research facilities. In uranium oxides, the level of uranium isotope enrichment is a sensitive indicator for nuclear nonproliferation and is monitored closely by the International Atomic Energy Agency (IAEA) to ensure there is no misuse of nuclear material or technology for nuclear weapons. During an IAEA on-site inspection at a facility, environmental surface swipe samples are collected and transported to the IAEA headquarters or network of analytical laboratories for further processing. Uranium oxide particles collected on the swipe medium are typically dissolved with inorganic acids and are then analyzed for uranium isotopic compositions. To improve the responsiveness of on-site inspections, in-field detection techniques have been recently explored. However, in-field analysis is bottlenecked by time-consuming and hazardous dissolution procedures, as corrosive inorganic acids must be used. Corrosive chemicals are difficult to use in the field due to personnel safety considerations, and the transportation of such chemicals is highly regulated. It was therefore necessary to develop fast uranium oxide dissolution methods using less hazardous chemicals in support of the rapid infield detection of anomalies in declared nuclear processes.

54 ENVIRONMENTAL SCIENCES↗