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

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A large expert-curated cryo-EM image dataset for machine learning protein particle picking

Cryo-electron microscopy (cryo-EM) is a powerful technique for determining the structures of biological macromolecular complexes. Picking single-protein particles from cryo-EM micrographs is a crucial step in reconstructing protein structures. However, the widely used template-based particle picking process is labor-intensive and time-consuming. Though machine learning and artificial intelligence (AI) based particle picking can potentially automate the process, its development is hindered by lack of large, high-quality labelled training data. To address this bottleneck, we present CryoPPP, a large, diverse, expert-curated cryo-EM image dataset for protein particle picking and analysis. It consists of labelled cryo-EM micrographs (images) of 34 representative protein datasets selected from the Electron Microscopy Public Image Archive (EMPIAR). The dataset is 2.6 terabytes and includes 9,893 high-resolution micrographs with labelled protein particle coordinates. The labelling process was rigorously validated through 2D particle class validation and 3D density map validation with the gold standard. The dataset is expected to greatly facilitate the development of both AI and classical methods for automated cryo-EM protein particle picking.

42 ENGINEERING↗
DOE OSTI2022

Protein Data Bank: A Comprehensive Review of 3D Structure Holdings and Worldwide Utilization by Researchers, Educators, and Students

The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), funded by the United States National Science Foundation, National Institutes of Health, and Department of Energy, supports structural biologists and Protein Data Bank (PDB) data users around the world. The RCSB PDB, a founding member of the Worldwide Protein Data Bank (wwPDB) partnership, serves as the US data center for the global PDB archive housing experimentally-determined three-dimensional (3D) structure data for biological macromolecules. As the wwPDB-designated Archive Keeper, RCSB PDB is also responsible for the security of PDB data and weekly update of the archive. RCSB PDB serves tens of thousands of data depositors (using macromolecular crystallography, nuclear magnetic resonance spectroscopy, electron microscopy, and micro-electron diffraction) annually working on all permanently inhabited continents. RCSB PDB makes PDB data available from its research-focused web portal at no charge and without usage restrictions to many millions of PDB data consumers around the globe. It also provides educators, students, and the general public with an introduction to the PDB and related training materials through its outreach and education-focused web portal. This review article describes growth of the PDB, examines evolution of experimental methods for structure determination viewed through the lens of the PDB archive, and provides a detailed accounting of PDB archival holdings and their utilization by researchers, educators, and students worldwide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Random Forest Prediction of Crystal Structure from Electron Diffraction Patterns

Transmission electron microscopy (TEM) diffraction patterns are regularly used to determine the structure of crystalline materials. Electron diffraction is the most common method to solve for unknown or partially known crystal structures, as it provides direct and interpretable feedback on the orientation of crystal grains under the beam [1]. However, it remains a challenge to determine the crystal structure of a new material or even a new phase of an existing material. Analysis of such materials commonly requires manual exploration and comparison with simulated diffraction patterns. This is often a time consuming process with no obvious start point when many similar structures are possible, and this method cannot be used to determine crystal structure or orientation from structures not included in the diffraction libraries. Therefore, we have developed a machine learning model to determine the crystal structure of a material from its electron diffraction pattern.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Attenuation of wall disturbances in an electron cyclotron resonance oxygen–argon plasma using real time control

Present practice in plasma-assisted semiconductor manufacturing specifies recipes in terms of inputs such as gas flow rates, power and pressure. However, ostensibly identical chambers running identical recipes may produce very different results. Extensive chamber matching, i.e., initial iterative, empirical tuning of the process recipe, which entails time-consuming, ex situ statistical analysis of process metrics such as etch depth, uniformity, anisotropy and selectivity, is required to ensure acceptable results. Once matched, chambers are run open loop and are thus sensitive to disturbances such as actuator drift, wall seasoning and substrate loading, which may impact negatively on process reproducibility. An alternative approach, which may obviate the need for chamber matching and reduce the sensitivity of process metrics to exogenous disturbances, would be to specify a recipe in terms of quantities such as active species densities, and to regulate these in real time by adjusting the inputs with a suitable control algorithm. In this work, real time control of an electron cyclotron resonance O{sub 2}/Ar plasma used for photoresist ashing has been implemented. The design of elementary, model-based algorithms for the control of the argon 750 and oxygen 844 line intensities measured by optical emission spectroscopy is described. Fluorination of the chamber walls by means of an SF{sub 6} plasma prior to ashing inhibits wall recombination of oxygen radicals resulting in an approximately 20% increase in ash rate in the open loop case. However, closed loop control almost completely attenuates the effect of fluorination, thus demonstrating the efficacy of the control algorithms in ensuring a reproducible ash rate in the face of a wall disturbance.

42 ENGINEERING↗
DOE OSTI2012

Distribution and histologic effects of intravenously administered amorphous nanosilica particles in the testes of mice

Highlights: Black-Right-Pointing-Pointer There is rising concern regarding the potential health risks of nanomaterials. Black-Right-Pointing-Pointer Few studies have investigated the effect of nanomaterials on the reproductive system. Black-Right-Pointing-Pointer Here, we evaluated the intra-testicular distribution of nanosilica particles. Black-Right-Pointing-Pointer We showed that nanosilica particles can penetrate the blood-testis barrier. Black-Right-Pointing-Pointer These data provide basic information on ways to create safer nanomaterials. -- Abstract: Amorphous nanosilica particles (nSP) are being utilized in an increasing number of applications such as medicine, cosmetics, and foods. The reduction of the particle size to the nanoscale not only provides benefits to diverse scientific fields but also poses potential risks. Several reports have described the in vivo and in vitro toxicity of nSP, but few studies have examined their effects on the male reproductive system. The aim of this study was to evaluate the testicular distribution and histologic effects of systemically administered nSP. Mice were injected intravenously with nSP with diameters of 70 nm (nSP70) or conventional microsilica particles with diameters of 300 nm (nSP300) on two consecutive days. The intratesticular distribution of these particles 24 h after the second injection was analyzed by transmission electron microscopy. nSP70 were detected within sertoli cells and spermatocytes, including in the nuclei of spermatocytes. No nSP300 were observed in the testis. Next, mice were injected intravenously with 0.4 or 0.8 mg nSP70 every other day for a total of four administrations. Testes were harvested 48 h and 1 week after the last injection and stained with hematoxylin-eosin for histologic analysis. Histologic findings in the testes of nSP70-treated mice did not differ from those of control mice. Taken together, our results suggest that nSP70 can penetrate the blood-testis barrier and the nuclear membranes of spermatocytes without producing apparent testicular injury.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Life Cycle Assessment to support the quantification of the environmental impacts of an event

In recent years, several tools have been used to define and quantify the environmental impacts associated with an event; however, a lack of uniform approaches for conducting environmental evaluations has been revealed. The aim of this paper is to evaluate whether the Life Cycle Assessment methodology, which is rarely applied to an event, can be an appropriate tool for calculating the environmental impacts associated with the assembly, disassembly, and use phase of an event analysing in particular the components and the displays used to establish the exhibits. The aim is also to include the issues reported by ISO 20121:2012 involving the interested parties that can be monitored but also affected by the event owner, namely the event organiser, the workforce and the supply chain. A small event held in Northern Italy was selected as the subject of the research. The results obtained show that the main contributors are energy consumption for lighting and heating and the use of aluminium materials, such as bars for supporting the spotlights, carpet and the electronic equipment. A sensitivity analysis for estimating the effects of the impact assessment method chosen has also been conducted and an uncertainty analysis has been performed using the Monte Carlo technique. This study highlighted the importance of the energy consumed by heating and lighting on the environmental implications, and indicated that the preparation and assembly should always be considered when quantifying the environmental profile of an event. - Highlights: • LCA methodology, developed for products and services, is applied to an event. • A small event held in Northern Italy is analysed. • The main contributors are energy consumption and the use of aluminium and carpet. • Exhibition site preparation can have important environmental implications. • This study demonstrates the importance of the assembly, disassembly and use phase.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table

Machine learning atomistic potentials trained using density functional theory (DFT) datasets allow for the modeling of complex material properties with near-DFT accuracy while imposing a fraction of its computational cost. The curation of the DFT datasets can be extensive in size and time-consuming to train and refine. In this study, we focus on addressing these barriers by developing minimalistic and flexible datasets for many elements in the periodic table regardless of their mass, electronic configuration, and ground state lattice. These DFT datasets have on average, ~4000 different structures and 27 atoms per structure, which we found sufficient to maintain the predictive accuracy of DFT properties and notably with high transferability. We envision these highly curated training sets as starting points for the community to expand, modify, or use with other machine learning atomistic potential models, whatever may suit individual needs, further accelerating the utilization of machine learning as a tool for material design and discovery.

42 ENGINEERING↗
DOE OSTI2013

Application of maximum likelihood methods to laser Thomson scattering measurements of low density plasmas

Laser Thomson scattering (LTS) is an established plasma diagnostic technique that has seen recent application to low density plasmas. It is difficult to perform LTS measurements when the scattered signal is weak as a result of low electron number density, poor optical access to the plasma, or both. Photon counting methods are often implemented in order to perform measurements in these low signal conditions. However, photon counting measurements performed with photo-multiplier tubes are time consuming and multi-photon arrivals are incorrectly recorded. In order to overcome these shortcomings a new data analysis method based on maximum likelihood estimation was developed. The key feature of this new data processing method is the inclusion of non-arrival events in determining the scattered Thomson signal. Maximum likelihood estimation and its application to Thomson scattering at low signal levels is presented and application of the new processing method to LTS measurements performed in the plume of a 2-kW Hall-effect thruster is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Isolation of Battery Chargers Integrated Into Printed Circuit Boards

Present test procedures developed by the Federal Government (10 CFR Part 430 “Energy Conservation Program for Consumer Products”) to measure the energy consumption of battery chargers provide no method for the isolation of input power for battery chargers that have been integrated into printed circuit boards internal to electronic equipment. This prevents the measurement of Standby and Off Mode energy consumption. As a result, the energy consumption of battery chargers integrated into the printed circuit board cannot be measured.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Grid-Interactve Efficient Buildings Technical Report Series: Lighting and Electronics

Through its grid-interactive efficient building (GEB) research, the DOE Building Technologies Office seeks to build on existing energy-efficiency efforts and develop technological capabilities to optimize the interplay between building loads and the electric grid. This report analyzes connected lighting systems and consumer electronics/IT equipment technologies. All lighting technologies are assumed to be lighting-emitting diode (LED) or organic LED (OLED) technologies. These technologies are analyzed in two separate sections and the evaluations are not meant to be comparable to each other or other building technologies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Revisiting the Growth Mechanism of Hierarchical Semiconductor Nanostructures: The Role of Secondary Nucleation in Branch Formation

Although advances in synthesizing hierarchical semiconductor materials, there have been few studies on the fundamental nucleation mechanisms to explain the origins of such complex structures. Resolving these nucleation and growth pathways is very difficult and time consuming, but is critical for developing predictive synthetic capabilities for the synthesis and applications of new materials. In this paper, we use state-of-the-art in-situ liquid phase scanning electron microscopy (SEM) and high-resolution transmission electron microscopy in combination of classical Density Functional Theory (cDFT) to study the nucleation of highly-branched wurtzite ZnO nanostructures via a facile, room temperature aqueous synthesis route. Using a range of precursor concentrations, we systematically vary their hierarchical organization. In situ liquid phase SEM demonstrates that all branches form through secondary nucleation and grow by classical processes. Neither random aggregation nor oriented attachment is observed. cDFT results imply the morphological evolution with increasing [Zn 2+ ] arises from an interplay between rising thermodynamic driving force, which promotes branch number and variability of orientation, and increasing barriers to interfacial transport due to ion correlation forces that alter the anisotropic kinetics of growth. Finally, these findings provide a quantitative picture of branching that sets to rest past controversies and advances efforts to decipher growth mechanisms of hierarchical structures in real solution environments.

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

Explainable Graph Learning for Particle Accelerator Operations

Particle accelerators are vital tools in physics, medicine, and industry, requiring precise tuning to ensure optimal beam performance. However, real-world deviations from idealized simulations make beam tuning a time-consuming and error-prone process. In this work, we propose an explanation-driven framework for providing actionable insight into beamline operations, with a focus on the injector beamline at the Continuous Electron Beam Accelerator Facility (CEBAF). We represent beamline configurations as heterogeneous graphs, where setting nodes represent elements that human operators can actively adjust during beam tuning, and reading nodes passively provide diagnostic feedback. To identify the most influential setting nodes responsible for differences between any two beamline configurations, our approach first predicts the resulting changes in reading nodes caused by variations in settings, and then learns importance scores that capture the joint influence of multiple setting nodes. Experimental results on real-world CEBAF injector data demonstrate the framework’s ability to generate interpretable insights that can assist human operators in beamline tuning and reduce operational overhead.

Wang, Song [Univ. of Virginia, Charlottesville, VA↗
DOE OSTI2018

A melting-like process and the local structures during the anatase-to-rutile transition

Highlights: • The maximum size of anatase crystallites is more useful to describe the phase stability than the traditional critical size. • The melting-like process accelerates the phase transition from anatase to rutile. • The cis-coordinated anatase is transformed to trans-coordinated rutile by torsion & rotation of TiO{sub 6} octahedra in anatase. Phase transition of titanium oxide from anatase to rutile was investigated by using transmitted electron microscope (TEM), scanning electron microscope (SEM) and X-ray diffraction (XRD), in combination with the atomic pair distribution function (PDF) technique. The transition range is about 528–805 °C and the critical size is ~73 nm for the sol-gel samples calcined for 6 h. A melting-like process was evidently observed in the transition samples by SEM and it will speed up the phase transition. PDF reveals that anatase crystallites are packed by neighbouring TiO{sub 6} octahedra in a cis-coordinated way. Anatase crystallites larger than the critical size will be unstable and transform into rutile in a trans-coordinated way by torsion and rotation of part of octahedra and it will rapidly spread the entire crystallites driven by a melting-like process. We suggest the maximum size of anatase will be more technically useful for the description of the phase stability from anatase to rutile because unstable small anatase crystals are consumed during longer calcination process to grow the larger anatase crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nb$_{3}$Sn SRF Photogun High Power Test at Cryogenic Temperatures

Superconducting RF (SRF) photoguns are emerging as promising candidates to produce highly stable electrons for Ultra fast Electron Diffraction/Microscopy (EUD/UEM) applications due to the ultrahigh shot-to-shot stability compared to room temperature RF photoguns. SRF technology was prohibitively expensive for industrial use until two recent advancements: Nb 3 Sn and conduction cooling. SRF gun can provide a CW operation capability while consuming only several Watts of RF power which eliminates the need of an expensive high power RF system and saves a facility footprint. Euclid is developing a continuous wave (CW), 1.5-cell, MeV-scale SRF conduction cooled photogun operating at 1.3 GHz. Here, in this paper, we present first high power results of the gun covered with Nb 3 Sn.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Simulation of temperature dependent dielectric breakdown in n{sup +}-polySi/SiO{sub 2}/n-6H-SiC structures during Poole-Frenkel stress at positive gate bias

We present for the first time a thorough investigation of trapped-hole induced gate oxide deterioration and simulation results of time-dependent dielectric breakdown (TDDB) of thin (7–25 nm) silicon dioxide (SiO{sub 2}) films thermally grown on (0 0 0 1) silicon (Si) face of n-type 6H-silicon carbide (n-6H-SiC). Gate oxide reliability was studied during both constant voltage and current stress with positive bias on the degenerately doped n-type poly-crystalline silicon (n{sup +}-polySi) gate at a wide range of temperatures between 27 and 225 °C. The gate leakage current was identified as the Poole-Frenkel (PF) emission of electrons trapped at an energy 0.92 eV below the SiO{sub 2} conduction band. Holes were generated in the n{sup +}-polySi anode material as well as in the oxide bulk via band-to-band ionization depending on the film thickness t{sub ox} and the energy of the hot-electrons (emitted via PF mechanism) during their transport through oxide films at oxide electric fields E{sub ox} ranging from 5 to 10 MV/cm. Our simulated time-to-breakdown (t{sub BD}) results are in excellent agreement with those obtained from time consuming TDDB measurements. It is observed that irrespective of stress temperatures, the t{sub BD} values estimated in the field range between 5 and 9 MV/cm better fit to reciprocal field (1/E) model for the thickness range studied here. Furthermore, for a 10 year projected device lifetime, a good reliability margin of safe operating field from 8.5 to 7.5 MV/cm for 7 nm and 8.1 to 6.9 MV/cm for 25 nm thick SiO{sub 2} was observed between 27 and 225 °C.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Induced Radioactivity Analysis for the NSRL Linac in China Using Monte Carlo Simulations and Gamma Spectroscopy - Paper 141

The Synchrotron Radiation Facility of the National Synchrotron Radiation Laboratory (NSRL) located in Hefei, China consists of a 200-MeV electron linear accelerator and an 800-MeV electronic storage ring. Constructed in 1989, the 200-MeV Electron linac is one of the earliest high-energy electron linear accelerators in China. The NSRL is a large-scale experiment device, having been operated more than twenty years, so it is hard to give a historical recount about the injection of NSRL Linac. Lower-energy electrons emitted from the accelerator electron gun are progressively accelerated to about 200 MeV in five acceleration tubes, and then are injected into the electron storage ring, reaching the final energy of 800 MeV. The linear accelerator is a traveling wave linear accelerator, consisting of pre-injection, four 6-m acceleration segment, some beam sensing elements, and focusing inserts. The electrons are accelerated in the acceleration tubes to 32 MeV, 74 MeV, 116 MeV, 158 MeV, respectively, and the electronic energy reaches 200 MeV at the end of the acceleration trip. A scraper is used for beam collimation and is located at the end of each acceleration tube, with a length that increases with the energy to provide sufficient collimation. The NSRL Linac was retired in 2012 due to a plan to upgrade the facility. The decommissioning produced many real challenges related to the methods to handle the large size of the device and the time required to store structural materials until the radioactivity is reduced in the waste repository. These problems should be solved as soon as possible in order for the upgrade to proceed smoothly. At present, no prior decommissioning experience existed in China on such a high-energy electron linear accelerator. Therefore, the decommission project provided an opportunity to study and evaluate the challenges, in particular, involving the induced radioactivity for the purposes of radiation protection. For a well-shielded accelerator facility, the induced radioactivity is an important source of radiation for people who perform the decommissioning. In addition, information on the level of induced radioactivity is needed for disposing of the retired accelerator materials. Therefore it is significant to predict such radioactivity level accurately. However, the induced radioactivity study for such type high-energy electron linear accelerator is very seldom. Particle accelerators that operate at energy greater than 10 MeV will produce induced radioactivity due to well-known photonuclear interactions. However, the assessment of such as induced radioactivity of large-scale installations is a time-consuming process. Experimental methods are time-consuming and require special radiation safety measures to protection the investigators. On the other hand, empirical formula cannot yield sufficiently accurate results. Therefore, Monte Carlo simulation method is the primary means to study such problems. In the decommissioning process of the NSRL Linac, the induced radioactivity assessment will be based on Monte Carlo simulation method as the main auxiliary means to expand a series of studies. (authors)

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Characterizing Plug Load Energy Use and Savings Potential in Army Buildings

The Assistant Secretary of the Army (Installations, Energy and Environment) tasked the Pacific Northwest National Laboratory to examine plug loads in typical Army buildings. Plug loads (also known as miscellaneous electric loads (MELs)) represent the electricity used by appliances and devices that are plugged in or hardwired and serve functions outside of a building’s core end uses. Common plug loads include computers, printers, copiers, networking devices, refrigerators, and vending machines. They also include personal electronic devices such as televisions, smart phones, tablets, and gaming systems. Examples of hardwired MELs include elevators, air compressors, and fire and security systems. The findings from this study confirm that significant energy is consumed within Army buildings by plug load devices and hardwired MEL equipment. A number of opportunities are identified for reducing unnecessary energy use that could save the Army over $5 million per year when broadly applied. Army regulations clearly spell out expectations for the purchase and operation of information technology equipment (computers, laptops, monitors, printers, and multi-function devices). However, the policies regarding the shutdown or activation of sleep and other lower power modes after 30 minutes of inactivity (15 minutes for monitors) do not appear to be consistently followed. There are many effective approaches and pathways for impacting change as it relates to improving awareness, implementing measures, and adjusting behaviors to identify and reduce plug load energy use. The Army should prioritize and consider deploying all of these to better understand and manage plug load equipment to save energy and enhance resilience across their facilities. Engaging the building occupants who use these devices daily via outreach and education should be a strong component of the strategy. The focus should be on reducing waste without sacrificing productivity or the benefits that many of these devices provide. Continued evaluation of plug loads beyond that performed here is important to gather lessons from additional building and equipment types, and to stay aware of evolving device technology and management options. This will highlight additional needs for policies, best practices, control technologies, and education of personnel to achieve real reductions in energy waste from plug load equipment. It is recommended that this study may serve as the foundation for a broader and sustained focus on plug loads and MELs, towards simultaneously enhancing the productivity, readiness, and resilience of the Army while reducing energy use and demand, and freeing up resources to better support the mission.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗