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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 541 records · Page 30

Assessing the Impact of Measurement Precision on Metabolite Identification Probability in Multidimensional Mass Spectrometry-Based, Reference-Free Metabolomics

Identification of compounds with minimal ambiguity remains a central challenge in mass spectrometry-based metabolomics. Conventional compound identification relies on comparing analytical signatures (e.g., mass-to-charge ratio, collision cross section, tandem mass spectra) against reference data obtained from measurements of authentic chemical standards. The breadth of annotatable compounds using this approach is necessarily limited by availability of authentic standards, analytical throughput, and resolving power of the separations that underly the measurements. The maturation of computational methods, both theory-driven and artificial intelligence/machine learning-based, for prediction of various molecular properties relevant to multidimensional mass spectrometry measurements has opened the door to a new “reference-free” paradigm of compound annotation. Through augmenting existing reference data for molecular properties with computational predictions, the universe of identifiable chemical species can be expanded significantly beyond its current limits. An unexplored aspect of this novel approach is understanding how to gauge confidence in resulting annotations, especially as the compound search space is expanded. Intuitively, the confidence of a compound annotation is related to the inherent discriminatory power of the molecular properties used for identification, as well as the precision with which the properties are measured or predicted. In this work, we characterize this relationship between measurement precision and identification probability in a systematic and quantitative fashion for a defined region of chemical space that includes organic small molecule metabolites. Importantly, this work establishes a framework for conducting metabolite identification probability analysis that enables others to quantify this relationship for their own compounds and properties of interest.

Metabolite Identification↗

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Here we present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for half-precision floating point operations on Nvidia’s A100 tensor core units. The second-order recursive Fermi-operator scheme is formulated in terms of a generalized, differentiable deep neural network structure, which solves the quantum mechanical electronic structure problem. We demonstrate how this network can be accelerated by optimizing the weight and bias values to substantially reduce the number of layers required for convergence. We also show how this machine learning approach can be used to optimize the coefficients of the recursive Fermi-operator expansion to accurately represent the fractional occupation numbers of the electronic states at finite temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Precise Colloidal Plasmonic Photocatalysts Constructed by Multistep Photodepositions

Natural photosynthesis relies on a sophisticated charge transfer pathway among multiple components with precise spatial, energetic, and temporal organizations in the aqueous environment. It continues to inspire and challenge the design and fabrication of artificial multicomponent colloidal nanostructures for solar-to-fuel conversion. Herein, we introduce a plasmonic photocatalyst synthesized with colloidal methods with five integrated components including cocatalysts installed in orthogonal locations. The precise deposition of individual inorganic components on an Au/TiO 2 nanodumbell nanostructure is enabled by photoreduction and photo-oxidation, which selectively occurs at the TiO 2 tip sites and Au lateral sites, respectively. Under visible-light irradiation, the photocatalyst exhibited activity of oxygen evolution from water without scavengers. Here, we demonstrate that each component is essential for improving the photocatalytic performance. In addition, mechanistic studies suggest that the photocatalytic reaction requires combining the hot charge carriers derived from exciting both the d-sp interband transition and the localized surface plasmon resonance of Au.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Improving statistical precision in Monte Carlo samples with negative weights via reweighting and uncertainty quantification

High statistical precision is critical for Monte Carlo (MC) samples in high energy physics and is degraded by negatively weighted events. This paper investigates a procedure to learn the relationship between the negative and positive weight distributions of any sample, allowing the reduction of statistical uncertainty by reweighting kinematically equivalent events with the same sign. A robust uncertainty quantification method is required for the practical application of such method. Two methods for the estimation of the reweighting uncertainty are developed: one at the event and another one at the final observable level. The latter method is strongly favored. The gains in statistical precision are then quantified. The method is demonstrated on Sherpa vector boson plus jets samples when using all generated events and when restricted to the signal region of a mock analysis. It is demonstrated to significantly reduce stochastic behavior in sparse MC samples while decreasing the overall uncertainty with a sufficiently well-known reweighting function.

Monte Carlo methods↗

High-speed raster-scanning synchrotron serial microcrystallography with a high-precision piezo-scanner

The Frontier Microfocus Macromolecular Crystallography (FMX) beamline at the National Synchrotron Light Source II with its 1 µm beam size and photon flux of 3 × 10 12 photons s −1 at a photon energy of 12.66 keV has reached unprecedented dose rates for a structural biology beamline. The high dose rate presents a great advantage for serial microcrystallography in cutting measurement time from hours to minutes. To provide the instrumentation basis for such measurements at the full flux of the FMX beamline, a high-speed, high-precision goniometer based on a unique XYZ piezo positioner has been designed and constructed. The piezo-based goniometer is able to achieve sub-100 nm raster-scanning precision at over 10 grid-linepairs s −1 frequency for fly scans of a 200 µm-wide raster. The performance of the scanner in both laboratory and serial crystallography measurements up to the maximum frame rate of 750 Hz of the Eiger 16M's 4M region-of-interest mode has been verified in this work. This unprecedented experimental speed significantly reduces serial-crystallography data collection time at synchrotrons, allowing utilization of the full brightness of the emerging synchrotron radiation facilities.

43 PARTICLE ACCELERATORS↗

Evaluating Precision of Measured Radionuclide Ambient Air Concentrations

According to AIRNET – Quality Assurance Project Plan for the Radiological Air Sampling Network, SOP-5140, Revision 2 (to become EPC-CP-PIP-5140): “The regulation 40 CFR Part 61.93 requires that the system be able to readily detect a dose of 1.0 mrem above background. Following statistical principles and assuming 95% confidence for such a measurement, we require that 95% of all measurements must fall within two standard deviations of the mean. This represents the minimum acceptable precision for decision making.” An independent assessment of the Rad-NESHAP program completed in early 2019 found that no documentation existed proving that the Airnet data meets the precision defined above. Therefore, to address this particular finding, Airnet concentration data was pulled from the Environmental Information Management (EIM), a cloud-based database maintained by Locus Technologies, for analysis.

54 ENVIRONMENTAL SCIENCES↗

A Platform Technology for High-throughput Atomically Precise Manufacturing: Mechatronics at the Atomic Scale

The main objective of this project is to invent the necessary enabling technologies for high throughput atomically precise manufacturing (APM). APM is an emerging technology that refers to any manufacturing capability that enables fabrication of atomically precise structures, components, and devices under programmable control. APM will require positional assembly at the atomic and/or molecular scale, as well as at the nano and microscales using hierarchical assembly to create products ranging from nanoscale and quantum devices to macroscale systems and materials. This project builds on the expectation that commercial viability of APM will depend on a high level of parallelism to achieve the required throughput, a capability that currently does not exist. This project is the first attempt to address this key technological bottleneck.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

High-precision arithmetic in mathematical physics

For many scientific calculations, particularly those involving empirical data, IEEE 32-bit floating-point arithmetic produces results of sufficient accuracy, while for other applications IEEE 64-bit floating-point is more appropriate. But for some very demanding applications, even higher levels of precision are often required. Furthermore, this article discusses the challenge of high-precision computation, in the context of mathematical physics, and highlights what facilities are required to support future computation, in light of emerging developments in computer architecture.

97 MATHEMATICS AND COMPUTING↗

Improved DORIS accuracy for precise orbit determination and geodesy

In 2001 and 2002, 3 more DORIS satellites were launched. Since then, all DORIS results have been significantly improved. For precise orbit determination, 20 cm are now available in real-time with DIODE and 1.5 to 2 cm in post-processing. For geodesy, 1 cm precision can now be achieved regularly every week, making now DORIS an active part of a Global Observing System for Geodesy through the IDS.

IDS↗

Alternative Solvents and Technologies for Precision Cleaning of Aerospace Components

Precision cleaning solvents for aerospace components and oxygen fuel systems, including currently used Vertrel-MCA, have a negative environmental legacy, high global warming potential, and have polluted cleaning sites. Thus, alternative solvents and technologies are being investigated with the aim of achieving precision contamination levels of less than 1 mg/sq ft. The technologies being evaluated are ultrasonic bath cleaning, plasma cleaning and supercritical carbon dioxide cleaning.

Green solvents↗

The Design & Development of the Ocean Color Instrument Precision Superduplex Hybrid Bearing Cartridge

A high precision, high-resolution Ocean Color Imaging (OCI) instrument is under development for the Plankton, Aerosol, Cloud, ocean Ecosystem (PACE) mission which requires a pair of medium speed mechanisms to scan the ocean surface continuously. The design of the rotating telescope (RT) mechanism operating at 360 RPM and the half-angle mirror (HAM) mechanism synchronized at 180 RPM was concern for maintaining pointing precision over the required life and continuous operations. An effort was undertaken with the manufacturer to design and analyze a special bearing configuration to minimize axial and radial runout, minimize torque, and maintain nominal contact stresses and stiffness over the operating temperature range and to maximize life. The bearing design, development effort, analysis and testing will be discussed as will the technical challenges that this specific design imposed upon the mechanism engineers. Bearing performance, runout as achieved and verified during encoder installation and operating torque will be described.

mechanism↗

Precision Landing Navigation Performance of Human-Scale Lunar and Mars Landers

To meet the unique challenges of crewed Lunar and Mars precision landings, NASA’s Safe and Precise Landing Integrated Capabilities Evolution project has worked to advance autonomous spacecraft navigation by increasing the technology readiness level of key deorbit, entry, descent, and landing systems, including navigation sensors. Different sensors and their effects on overall system performance are evaluated using six-degree-of-freedom simulations with physics-based engineering models that capture the relevant vehicle systems and environmental effects. Building on an existing simulation framework, this work demonstrates how improved modeling fidelity enables rapid and detailed assessment of various navigation sensors on human-scale Lunar and Mars landing vehicles using NASA reference architectures.

navigation↗

NASA and Blue Origin’s Flight Assessment of Precision Landing Algorithms Computing Performance

NASA’s Safe and Precise Landing - Integrated Capabilities Evolution (SPLICE) project continues NASA’s work in the development and testing of technologies for Precision Landing and Hazard Avoidance (PL&HA). This paper presents results characterizing how SPLICE flight software utilizes the shared computing resources of the Descent Landing Computer (DLC), one of the PL&HA technologies under development. The SPLICE technologies are being tested as an integrated payload on Blue Origin’s New Shephard suborbital vehicle. The results presented in this paper are measured by applications running in and with the flight software both in flight, and in a high-fidelity Hardware-in-the-Loop (HWIL) simulation environment. Linux utilities to measure performance are also executed from the command line in the HWIL configuration. Performance measurements of the SPLICE workloads executing on the DLC provide insight on how efficiently the software is utilizing the DLC resources. Examples of how these measurements have guided improvements in the flight code are presented. In addition, the DLC uses a commercial processor as a surrogate for NASA’s High Performance Spaceflight Computing (HPSC) processor. This work provides insight on how an HPSC system may perform delivering PL&HA capabilities on a future mission. The measurements also can be used to infer architectural requirements for PL&HA capabilities, informing the HPSC project and other flight computer development efforts. Examples of the measurements collected include processor utilization, I/O bandwidth, cache and branch misses, and application profiles.

Precision Landing and Hazard Avoidance↗

NASA and Blue Origin’s Flight Assessment of Precision Landing Algorithms Computing Performance

NASA’s Safe and Precise Landing - Integrated Capabilities Evolution (SPLICE) project continues NASA’s work in the development and testing of technologies for Precision Landing and Hazard Avoidance (PL&HA). This paper presents results characterizing how SPLICE flight software utilizes the shared computing resources of the Descent Landing Computer (DLC), one of the PL&HA technologies under development. The SPLICE technologies are being tested as an integrated payload on Blue Origin’s New Shepard suborbital vehicle. The results presented in this paper are measured by applications running in and with the flight software both in flight, and in a high-fidelity Hardware-in-the-Loop (HWIL) simulation environment. Linux utilities to measure performance are also executed from the command line in the HWIL configuration. Performance measurements of the SPLICE workloads executing on the DLC provide insight on how efficiently the software is utilizing the DLC resources. Examples of how these measurements have guided improvements in the flight code are presented. In addition, the DLC uses a commercial processor as a surrogate for NASA’s High-Performance Spaceflight Computing (HPSC) processor. This work provides insight on how an HPSC system may perform delivering PL&HA capabilities on a future mission. The measurements also can be used to infer architectural requirements for PL&HA capabilities, informing the HPSC project and other flight computer development efforts. Examples of the measurements collected include processor utilization, I/O bandwidth, cache and branch misses, and application profiles.

Precision Landing↗

Precision Health Solutions to Improve Sleep During Spaceflight Using Nutraceuticals

• Disruptions to sleep during spaceflight have been well documented including decreased duration and slow-wave sleep and circadian desynchrony • Frequent use of sleep-promoting medications and stimulants • Lack of a precision health approach • Current countermeasures infeasible in exploration class missions • Precision health solution: Implementation of nutraceuticals based on phenotype (observable or measurable traits)

Precision Health↗

A System to Provide Deterministic Flight Software Operation and Maximize Multicore Processing Performance: The Safe and Precise Landing – Integrated Capabilities Evolution (SPLICE) Datapath

A method and design are described for a system that processes multiple data streams, utilizing a multicore asymmetric processing architecture, that eliminates data interrupts to the application processors. The design supports a deterministic environment for flight software in NASA’s Safe and Precise Landing – Integrated Capabilities Evolution (SPLICE) project. The SPLICE project develops sensor, algorithm, and compute technologies for Precision Landing and Hazard Avoidance (PL&HA) capabilities. The compute technology for SPLICE is the Descent and Landing Computer (DLC). The DLC hosts several SPLICE algorithms with high computational resource requirements that must be executed in a real-time and deterministic manner. The software runs on a custom Single Board Computer (SBC), with a Xilinx Ultrascale+ Multiprocessor System-on-a-Chip (MPSoC). Input data for the flight software is from a variety of sensors, unique with respect to data rate and packet size. A data path between the SPLICE sensors and algorithms is designed to efficiently deliver this data to the flight software using the MPSoC asymmetric processing cores and Field Programmable Gate Array (FPGA) fabric. This is implemented in a manner that isolates the application processors running the flight software from interrupts associated with the input data. By leveraging real-time processors on the MPSoC, and a structure with the appropriate interfaces in the shared memory on the SBC, the flight software can use the full set of application processors. The available utilization for each processor in this set is also maximized for the SPLICE applications, providing a sufficiently deterministic execution environment without the cost and overhead of a real-time operating system.

heterogeneous processing system↗

PRECISE: Cutting Costs and Delays for Rooftop PV

Learn about the NREL-developed software Preconfiguring & Controlling Inverter Set-Points (PRECISE), which helps utilities identify optimal inverter modes and settings for distributed PV. PRECISE is a standalone system that allows utility engineers to seamlessly interconnect PV generation, significantly cutting the wait time and costs for customers.

14 SOLAR ENERGY↗

Dual-Responsive Turn-On T 1 Imaging-Guided Mild Photothermia for Precise Apoptotic Cancer Therapy

Apoptosis has gained increasing attention in cancer therapy as an intrinsic signaling pathway, which leads to minimal leakage of waste products from a dying cell to neighboring normal cells. Among various stimuli to trigger apoptosis, mild hyperthermia is attractive but confronts limitations of non-specific heating and acquired resistance from elevated expression of heat shock proteins. Here, a dual-stimulation activated turn-on T 1 imaging-based nanoparticulate system (DAS) is developed for mild photothermia (≈43 °C)-mediated precise apoptotic cancer therapy. In the DAS, a superparamagnetic quencher (ferroferric oxide nanoparticles, Fe 3 O 4 NPs) and a paramagnetic enhancer (Gd-DOTA complexes) are connected via the N6-methyladenine (m 6 A)-caged, Zn 2+ -dependent DNAzyme molecular device. The substrate strand of the DNAzyme contains one segment of Gd-DOTA complex-labeled sequence and another one of HSP70 antisense oligonucleotide. When the DAS is taken up by cancer cells, overexpressed fat mass and obesity-associated protein (FTO) specifically demethylates the m 6</-sup>A group, thereby activating DNAzymes to cleave the substrate strand and simultaneously releasing Gd-DOTA complex-labeled oligonucleotides. The restored T 1 signal from the liberated Gd-DOTA complexes lights up the tumor to guide the location and time of deploying 808 nm laser irradiation. Afterward, locally generated mild photothermia works in concert with HSP70 antisense oligonucleotides to promote apoptosis of tumor cells. This highly integrated design provides an alternative strategy for mild hyperthermia-mediated precise apoptotic cancer therapy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗