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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components.

The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li 2 CO 3 , LiF and Li 3 PO 4 , are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. As a result, the agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.

25 ENERGY STORAGE↗
DOE OSTI2015

Life cycle assessment of electronic waste treatment

Highlights: • Life cycle assessment of electronic waste recycling is quantified. • Key factors for reducing the overall environmental impact are indentified. • End-life disposal processes provide significant environmental benefits. • Efficiently reduce the improper disposal amount of e-waste is highly needed. • E-waste incineration can generate significant environmental burden. - Abstract: Life cycle assessment was conducted to estimate the environmental impact of electronic waste (e-waste) treatment. E-waste recycling with an end-life disposal scenario is environmentally beneficial because of the low environmental burden generated from human toxicity, terrestrial ecotoxicity, freshwater ecotoxicity, and marine ecotoxicity categories. Landfill and incineration technologies have a lower and higher environmental burden than the e-waste recycling with an end-life disposal scenario, respectively. The key factors in reducing the overall environmental impact of e-waste recycling are optimizing energy consumption efficiency, reducing wastewater and solid waste effluent, increasing proper e-waste treatment amount, avoiding e-waste disposal to landfill and incineration sites, and clearly defining the duties of all stakeholders (e.g., manufacturers, retailers, recycling companies, and consumers)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Protein Data Bank (PDB): Fifty-three years young and having a transformative impact on science and society

This review article describes the co-evolution of structural biology as a discipline and the Protein Data Bank (PDB), established in 1971 as the first open-access data resource in biology by like-minded structural scientists. As the PDB archive grew in size and scope to encompass macromolecular crystallography, NMR spectroscopy, and cryo-electron microscopy, new technologies were developed to ingest, validate, curate, store, and distribute the information. Community engagement ensured that the needs of structural biologists (data depositors) and data consumers were met. Today, the archive houses more than 230,000 experimentally determined structures of proteins, nucleic acids, and macromolecular machines and their complexes with one another and small-molecule ligands. Aggregate costs of PDB data preservation are ~1% of the cost of structure determination. The enormous impact of PDB data on basic and applied research and education across the natural and medical sciences is presented and highlighted with illustrative examples. Enablement of de novo protein structure prediction (AlphaFold2, RoseTTAfold, OpenFold, etc.) is the most widely appreciated benefit of having a corpus of rigorously validated, expertly curated 3D biostructure data.

bioinformatics↗
DOE OSTI2023

TAMM: Tensor algebra for many-body methods

Tensor algebra operations such as contractions in computational chemistry consume a significant fraction of the computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing electronic structure theory has motivated the development of multiple tensor algebra frameworks targeting heterogeneous computing platforms. In this paper, we present Tensor Algebra for Many-body Methods (TAMM), a framework for productive and performance-portable development of scalable computational chemistry methods. TAMM decouples the specification of the computation from the execution of these operations on available high-performance computing systems. With this design choice, the scientific application developers (domain scientists) can focus on the algorithmic requirements using the tensor algebra interface provided by TAMM, whereas high-performance computing developers can direct their attention to various optimizations on the underlying constructs, such as efficient data distribution, optimized scheduling algorithms, and efficient use of intra-node resources (e.g., graphics processing units). The modular structure of TAMM allows it to support different hardware architectures and incorporate new algorithmic advances. We describe the TAMM framework and our approach to the sustainable development of scalable ground- and excited-state electronic structure methods. We present case studies highlighting the ease of use, including the performance and productivity gains compared to other frameworks.

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

TU-H-CAMPUS-TeP1-05: Fast Processed 3D Printing-Aided Urethane Resin (PUR) Bolus in Radiation Therapy

Purpose: 3D printed custom bolus is regularly used in radiation therapy clinic as a compensator. However, usual method of bolus printing with 100% filling is very time-consuming. The purpose of this study is to evaluate the feasibility and benefit of 3D printed bolus filled with UR. Methods: Two boluses were designed on nose (9e electrons) and ear (6× photons) for a head phantom in treatment planning system (TPS) to achieve dose coverage to the skin. The bolus structures (56–167cc) were converted to STereoLithographic (STL) model using an in-house developed algorithm and sent to a commercial fused deposition modeling (FDM) printer. Only shells were printed with polylactic acid (PLA) material. Liquid UR was then placed in a vacuum pump and slowly poured into the hollow bolus from its top opening. Liquid UR hardened in around half an hour. The phantom was rescanned with custom boluses attached and the dosimetry was compared with original design in TPS. Basic CT and dose properties were investigated. GaF films were irradiated to measure dose profile and output of several open photon and electron beams under solid water and UR slabs of same thicknesses. Results: CT number was 11.2±7.3 and 65.4±7.8, respectively for solid water(∼1.04g/cc) and UR(∼1.08g/cc). The output measurement at dmax for 6× was within 2% for the two materials. The relative dose profiles of the two materials above dmax show 94–99% Gamma analysis passing rates for both photons and electrons. Dose distributions with 3D PUR boluses maintained great coverage on the intended skin regions and resembled that with computer generated boluses. Manufacturing 3D PUR boluses was 3–4 times faster than 100% printed boluses. The efficiency significantly improves for larger boluses. Conclusion: The study suggests UR has similar dose responses as solid water. Making custom bolus with UR greatly increases clinical workflow efficiency.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Electronic Structure-Based Discovery of Hybrid Photovoltaic Materials on Next-Generation HPC Platforms

Organic and hybrid organic-inorganic materials other significant opportunities for applications in photovoltaics (PV) and other semiconductor applications. The versatility of organic synthesis affords broad flexibility in terms of fine-tuning the properties of the molecular components. For purely organic materials, the interfaces to inorganic electrodes are a key component that determines the efficiency of eventual devices. In organic-inorganic hybrid materials, atomic-scale inorganic components are integrated with the organic functionality to form tightly integrated, crystalline semiconductor materials with potentially entirely new electronic and carrier transport characteristics. In either organic-inorganic interfaces or hybrid materials, the key properties are governed by the details of the atomic structure, which is virtually impossible to foresee based on empirical criteria. Predictive simulations of the structure and electronic properties of such materials or interfaces would thus greatly enhance our ability to identify the most promising organic-inorganic combinations faster, reducing the need for time consuming experimental synthesis attempts while navigating a complex materials space.

14 SOLAR ENERGY↗
NASA NTRS1980

Pointing and control for planetary spacecraft - The first twenty years

The evolution of guidance and control systems for United States planetary and unmanned lunar spacecraft over the last 20 years is traced. The characteristics of the guidance and control systems used on spacecraft from the Range lunar impactor to the planned Galileo Jupiter orbiter and entry probe are surveyed, with attention given to the uses of three-axis stabilized, spin-stabilized and dual-spin designs. System performance trends that have evolved to meet the increasing science and mission requirements of the spacecraft are considered in the areas of attitude references, control consumables, dynamics and system modeling, thrust vector control, optical navigation, manuever turns, maneuver velocity control, instrument pointing, and antenna pointing. Hardware trends in optical sensors, inertial sensors, processing electronics, electromechanical devices, and system testing and reliability are also reviewed. The achievements represented by these advances are emphasized, and it is predicted that future developments will be in the areas of increased control system autonomy and performance requirements.

Pace, G. D.↗
DOE OSTI2021

Physiological, genomic, and sulfur isotopic characterization of methanol metabolism by Desulfovibrio carbinolicus

Methanol is often considered as a non-competitive substrate for methanogenic archaea, but an increasing number of sulfate-reducing microorganisms (SRMs) have been reported to be capable of respiring with methanol as an electron donor. A better understanding of the fate of methanol in natural or artificial anaerobic systems thus requires knowledge of the methanol dissimilation by SRMs. In this study, we describe the growth kinetics and sulfur isotope effects of Desulfovibrio carbinolicus, a methanol-oxidizing sulfate-reducing deltaproteobacterium, together with its genome sequence and annotation. D. carbinolicus can grow with a series of alcohols from methanol to butanol. Compared to longer-chain alcohols, however, specific growth and respiration rates decrease by several fold with methanol as an electron donor. Larger sulfur isotope fractionation accompanies slowed growth kinetics, indicating low chemical potential at terminal reductive steps of respiration. In a medium containing both ethanol and methanol, D. carbinolicus does not consume methanol even after the cessation of growth on ethanol. Among the two known methanol dissimilatory systems, the genome of D. carbinolicus contains the genes coding for alcohol dehydrogenase but lacks enzymes analogous to methanol methyltransferase. We analyzed the genomes of 52 additional species of sulfate-reducing bacteria that have been tested for methanol oxidation. There is no apparent relationship between phylogeny and methanol metabolizing capacity, but most gram-negative methanol oxidizers grow poorly, and none carry homologs for methyltransferase (mtaB). Although the amount of available data is limited, it is notable that more than half of the known gram-positive methanol oxidizers have both enzymatic systems, showing enhanced growth relative to the SRMs containing only alcohol dehydrogenase genes. Thus, physiological, genomic, and sulfur isotopic results suggest that D. carbinolicus and close relatives have the ability to metabolize methanol but likely play a limited role in methanol degradation in most natural environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

SU-F-T-464: Development of a Secondary Check Procedure to Evaluated Flatness and Symmetry Discrepancies Detected During Daily Morning QA

Purpose: A daily QA device is used to monitor output, flatness and symmetry constancy for all linac photon and electron energies. If large deviations from baseline in flatness or symmetry are reported it becomes necessary to crosscheck the measurements with a second device. Setting up another device such as Matrixx (IBA Dosimetry) can be time consuming, due to its warm-up time, and trained personnel may not be readily available to analyze the results. Furthermore, this discrepancy is frequently isolated to a single energy. Unaffected energies could still be used, avoiding further patient delays, if a method to gather data for offline analysis could be developed. We find that optically stimulated luminescent dosimeters (OSLDs) provide a quick, simple, and inexpensive solution to this important clinical problem. Methods: The exact geometry of the detectors on the daily tracker (Keithley Therapy Beam Evaluator) was reproduced by placing nanoDot OSLDs (Landauer) on a solid water phantom. A combination of bolus and solid water was placed on top to provide buildup and prevent air gaps. Standard daily measurements of output, flatness and symmetry were taken for 2 photon energies (6x,10x) and 5 electron energies (6e,9e,12e,15e,18e) using the tracker. These measurements were then repeated with the OSLD phantom. Results: The time it took to set up the OSLD phantom was comparable to that of the tracker. The inline and crossline OSLD phantom measurements of flatness and symmetry agreed with the tracker results to within 2%. Conclusion: OSLDs provide a good solution for a quick second check when questionable flatness and symmetry results are detected with the tracker during daily QA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

SAM-I-Am: Semantic boosting for zero-shot atomic-scale electron micrograph segmentation

Image segmentation is a critical enabler for tasks ranging from medical diagnostics to autonomous driving. However, the correct segmentation semantics — where are boundaries located? what segments are logically similar? — change depending on the domain, such that state-of-the-art foundation models can generate meaningless and incorrect results. Moreover, in certain domains, fine-tuning and retraining techniques are infeasible: obtaining labels is costly and time-consuming; domain images (micrographs) can be exponentially diverse; and data sharing (for third-party retraining) is restricted. To enable rapid adaptation of the best segmentation technology, we propose the concept of semantic boosting: given a zero-shot foundation model, guide its segmentation and adjust results to match domain expectations. Here, we apply semantic boosting to the Segment Anything Model (SAM) to obtain microstructure segmentation for transmission electron microscopy. Our booster, SAM-I-Am, serves as a post-processing engine that extracts geometric and textural features of various intermediate masks to perform mask removal and mask merging operations. We demonstrate a zero-shot performance increase of (absolute) +21.35%, +12.6%, +5.27% in mean IoU, and a -9.91%, -18.42%, -4.06% drop in mean false positive masks across images of three difficulty classes over vanilla SAM (ViT-L).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Building molecular model series from heterogeneous CryoEM structures using Gaussian mixture models and deep neural networks

Cryogenic electron microscopy (CryoEM) produces structures of macromolecules at near-atomic resolution. However, building molecular models with good stereochemical geometry from those structures can be challenging and time-consuming, especially when many structures are obtained from datasets with conformational heterogeneity. Here we present a model refinement protocol that automatically generates series of molecular models from CryoEM datasets, which describe the dynamics of the macromolecular system and have near-perfect geometry scores. This method makes it easier to interpret the movement of the protein complex from heterogeneity analysis and to compare the structural dynamics observed from CryoEM data with results from other experimental and simulation techniques.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1986

Automation of review/approval cycle of MCAUTO CAD/CAM generated drawings and documents

The review/approval of MCAUTO/UNIGRAPHICS CAD/CAM generated drawings and documents is done through routing of hard copies of drawings and memos via mail, a process both time consuming and expensive. It is proposed that a set of procedures and the required software tools be designed for transmission, revision, and signing-off of such documents via electronic data transfer, while maintaining a sufficient degree of data integrity and individual security. A main resistance to such a technique will be the limited size of the display screen (19 inch class) and infrequent layer switching with the attendant time delay during the process of reviewing the drawing. Such opposition should diminish as the users become familiar with the hardwares and its operation. It is suggested that user profiles be set so that the protection class list of the originator of the drawing include at least one common class with each of the individuals who will be involved in the Revision/Approval cycle. In this way the originator will be able to tranfer a file for their review and also be able to copy back the file to make the necessary permanent changes. Individual security is maintained by restricted access to signature files and by restricting the list of individuals who will be authorized to sign off. This is accomplished through two software tools:LAYCOPY and SIGN. It is felt that these proposed procedures and techniques will adequately maintain both the file integrity and individual security during Review/Approval Cycle of MCAUTO generated drawings without the need for hardcopy routing.

Minn, H. S.↗
NASA NTRS1992

Interface For Dual-Channel MIL-STD-1553 Data Bus

Digital electronic subsystem made of commercially available programmable logic arrays and discrete logic devices serves as interface between microprocessor and dual-channel MIL-STD-1553 data bus. Subsystem consumes only 800 mW of power. Provides flexibility in that it is controllable via firmware. Includes only two reading-and-writing ports: one for status and control signals, other for transmission and reception of data.

Davies, Bryan L.↗
DOE OSTI2015

Technology to Establish a Factory for High QE Alkali Antimonide Photocathodes

Intense electron beams are key to a large number of scientific endeavors, including electron cooling of hadron beams, electron-positron colliders, secondary-particle beams such as photons and positrons, sub-picosecond ultrafast electron diffraction (UED), and new high gradient accelerators that use electron-driven plasmas. The last decade has seen a considerable interest in pursuit and realization of novel light sources such as Free Electron Lasers [1] and Energy Recovery Linacs [2] that promise to deliver unprecedented quality x-ray beams. Many applications for high-intensity electron beams have arisen in recent years in high-energy physics, nuclear physics and energy sciences, such as recent designs for an electron-hadron collider at CERN (LHeC) [3], and beam coolers for hadron beams at LHC and eRHIC [4,5]. Photoinjectors are used at the majority of high-brightness electron linacs today, due to their efficiency, timing structure flexibility and ability to produce high power, high brightness beams. The performance of light source machines is strongly related to the brightness of the electron beam used for generating the x-rays. The brightness of the electron beam itself is mainly limited by the physical processes by which electrons are generated. For laser based photoemission sources this limit is ultimately related to the properties of photocathodes [6]. Most facilities are required to expend significant manpower and money to achieve a workable, albeit often non-ideal, compromise photocathode solution. If entirely fabricated in-house, the photocathode growth process itself is laborious and not always reproducible: it involves the human element while requiring close adherence to recipes and extremely strict control of deposition parameters. Lack of growth reliability and as a consequence, slow adoption of viable photoemitter types, can be partly attributed to the absence of any centralized facility or commercial entity to routinely provide high peak current capable, low emittance, visible-light sensitive photocathodes to the myriad of source systems in use and under development. Successful adoption of photocathodes requires strict adherence to proper fabrication, operation, and maintenance methodologies, necessitating specialized knowledge and skills. Key issues include the choice of photoemitter material, development of a more streamlined growth process to minimize human operator uncertainties, accommodation of varying photoemitter substrate materials and geometries, efficient transport and insertion mechanisms preserving the photo-yield, and properly conveyed photoemitter operational and maintenance methodologies. AES, in collaboration with Cornell University in a Phase I STTR, developed an on-demand industrialized growth and centralized delivery system for high-brightness photocathodes focused upon the alkali antimonide photoemitters. To the end user, future photoemitter sourcing will become as simple as other readily available consumables, rather than a research project requiring large investments in time and personnel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Ion thruster system (8-cm) cyclic endurance test

This report describes the qualification test of an Engineering-Model 5-mN-thrust 8-cm-diameter mercury ion thruster which is representative of the Ion Auxiliary Propulsion System (IAPS) thrusters. Two of these thrusters are scheduled for future flight test. The cyclic endurance test described herein was a ground-based test performed in a vacuum facility with a liquid-nitrogen-cooled cryo-surface and a frozen mercury target. The Power Electronics Unit, Beam Shield, Gimal, and Propellant Tank that were used with the thruster in the endurance test are also similar to those of the IAPS. The IAPS thruster that will undergo the longest beam-on-time during the actual space test will be subjected to 7,055 hours of beam-on-time and 2,557 cycles during the flight test. The endurance test was successfully concluded when the mercury in the IAPS Propellant Tank was consumed. At that time, 8,471 hours of beam-on-time and 599 cycles had been accumulated. Subsequent post-test-evaluation operations were performed (without breaking vacuum) which extended the test values to 652 cycles and 9,489 hours of beam-on-time. The Power Electronic Unit (PEU) and thruster were in the same vacuum chamber throughout the test. The PEU accumulated 10,268 hr of test time with high voltage applied to the operating thruster or dummy load.

Dulgeroff, C. R.↗
DOE OSTI2022

Additively Manufactured Tamper Evident Container (TEC)

The protection of sensitive data, proprietary information, and physical assets from adversarial disclosure is a high priority in today’s environment of government and industrial espionage. Furthermore, knowledge of the security history and monitoring for potential acquisition or disclosure of the protected assets from oppositional sources is equally important. In 2016, as part of an LANL Institute for Materials Science (IMS) rapid response research initiative, the investigators of this technology demonstration project developed the concept of an additively manufactured tamper resistant container that possessed tamper evident features. Tamper evident seals and detection technologies have a long history in protecting consumers from product tampering, recording the installation and activation of mechanical safety panels and fasteners on dangerous electro-mechanical systems, and serving as a warranty void indicator on expensive electronic equipment. Examples of such tamper evident seals range from “no-tech” versions, e.g., the paper seals under medicine caps, to “high-tech” seals that are radio frequency-active and include encryption capabilities used by the International Atomic Energy Agency (IAEA) to monitor stored nuclear materials in support of safeguards missions. The tamper evident container (TEC) technology would have many uses.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Evaluation of Silicon-on-Insulator HTOP-01 Operational Amplifier for Wide Temperature Operation

Electronics capable of operation under extreme temperatures are required in many of NASA space exploration missions. Aerospace and military applications, as well as some terrestrial industries constitute environments where electronic systems are anticipated to be exposed to extreme temperatures and wide-range thermal swings. Electronics that are able to withstand and operate efficiently in such harsh environments would simplify, if not eliminate, traditional thermal control elements and their associated structures for proper ambient operation. As a result, overall system mass would be reduced, design would be simplified, and reliability would be improved. Electronic parts that are built utilizing silicon-on-insulator (SOI) technology are known to offer better radiation-tolerance compared to their conventional silicon counterparts, provide faster switching, and consume less power. They also exhibit reduced leakage current and, thus, they are often tailored for high temperature operation. These attributes make SOI-based devices suitable for use in harsh environments where extreme temperatures and wide thermal swings are anticipated. A new operational amplifier, based on silicon-on-insulator technology and geared for high temperature well-logging applications, was recently introduced by Honeywell Corporation. This HTOP-01 dual precision operational amplifier is a low power device, operates on a single supply, and has an internal oscillator and an external clocking option [1]. It is rated for operation from -55 C to +225 C with a maximum output current capability of 50 mA. The amplifier chip is designed as a 14-pin, hermetically-sealed device in a ceramic package. Table I shows some of the device manufacturer s specifications.

Patterson, Richard↗