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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 217 records · Page 12

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗

ASME Section III, Division 5, Class A 100,000-hour design data for Alloy 709

This report documents the 100,000 hour, Class A ASME design material data for Alloy 709 based on the extensive Department of Energy, Office of Nuclear Energy, Advanced Reactor Technologies qualification test campaign. This report includes design tensile properties, creep rupture data, allowable stresses, isochronous stress-strain curves, buckling charts, and a few additional miscellaneous pieces of design data. Companion work at Oak Ridge National Laboratory and Argonne National Laboratory provide design cyclic data --- fatigue charts and creep-fatigue diagrams --- and an inelastic constitutive model. This work substantially completes the ASME data package for the Alloy 709 Code Case, though the design data will continue to updated as the final tests finish. This report also compares the design performance of Alloy 709 against that of 316H stainless steel to provide a reference for the improved high temperature strength of 709 compared to a reference material for sodium fast reactor construction.

36 MATERIALS SCIENCE↗

Examination of 3013 Containers Baseline Surface Features

The Surveillance and Monitoring Program at Los Alamos National Laboratory (LANL) was tasked with evaluating the baseline features of 3013 containers. This baseline is to be used as a basis for comparison for 3013 containers that had been packaged with corrosive plutonium materials. The LANL team evaluated an unwelded container, an unused welded container, and a welded container that had held plutonium metal without any corrosive impurities. These three containers had features with depths no larger than 6 µm and had similar depth distributions. The features observed in the baseline containers were all shallower than those seen in containers packaged with corrosive plutonium materials. This work establishes workflows for feature identification and measurement, as well as establishment of baseline data for future comparison with corroded containers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A space station onboard scheduling assistant

One of the goals for the Space Station is to achieve greater autonomy, and have less reliance on ground commanding than previous space missions. This means that the crew will have to take an active role in scheduling and rescheduling their activities onboard, perhaps working from preliminary schedules generated on the ground. Scheduling is a time intensive task, whether performed manually or automatically, so the best approach to solving onboard scheduling problems may involve crew members working with an interactive software scheduling package. A project is described which investigates a system that uses knowledge based techniques for the rescheduling of experiments within the Materials Technology Laboratory of the Space Station. Particular attention is paid to: (1) methods for rapid response rescheduling to accommodate unplanned changes in resource availability, (2) the nature of the interface to the crew, (3) the representation of the many types of data within the knowledge base, and (4) the possibility of applying rule-based and constraint-based reasoning methods to onboard activity scheduling.

Brindle, A. F.↗

LASSO, two-way, and GPS time comparisons: A (very) preliminary status report

The first results are presented on the time transfer experiments between TUG (Graz, Austria) and OCA (Grasse, France) using common view Global Positioning System (GPS) and two-way stations at both sites. The present data, providing arms of the clock offsets of 2 to 3 nanoseconds for a three month period, have to be further analyzed before any conclusions on the respective precision and accuracy of these techniques can be drawn. Two years after its start, the Laser Synchronization from Stationary Orbit (LASSO) experiment is finally giving its first results at TUG and OCA. The first analysis of three common sessions permitted researchers to conclude that the LASSO package on board Meteosat P2 is working satisfactorily, and that time transfer using this method should provide clock offsets at better than 1 nanosecond precision, and clock rates at better than 10(exp -12) s/s in a 5 to 10 minutes session. A new method for extracting this information from the raw data sent by LASSO should enhance the performances of this experiment, exploiting the stability of the on-board oscillator.

Veillet, Christian J. L.↗

The analysis of reactively loaded microstrip antennas by finite difference time domain modelling

In recent years, much interest has been shown in the use of printed circuit antennas in mobile satellite and communications terminals at microwave frequencies. Although such antennas have many advantages in weight and profile size over more conventional reflector/horn configurations, they do, however, suffer from an inherently narrow bandwidth. A way of optimizing the bandwidth of such antennas by an electronic tuning technique using a loaded probe mounted within the antenna structure is examined, and the resulting far-field radiation patterns are shown. Simulation results from a 2D finite difference time domain (FDTD) model for a rectangular microstrip antenna loaded with shorting pins are given and compared to results obtained with an actual antenna. It is hoped that this work will result in a design package for the analysis of microstrip patch antenna elements.

Hilton, G. S.↗

An integrated database with system optimization and design features

A customized, mission-specific relational database package was developed to allow researchers working on the Mars oxygen manufacturing plant to enter physical description, engineering, and connectivity data through a uniform, graphical interface and to store the data in formats compatible with other software also developed as part of the project. These latter components include an optimization program to maximize or minimize various criteria as the system evolves into its final design; programs to simulate the behavior of various parts of the plant in Martian conditions; an animation program which, in different modes, provides visual feedback to designers and researchers about the location of and temperature distribution among components as well as heat, mass, and data flow through the plant as it operates in different scenarios; and a control program to investigate the stability and response of the system under different disturbance conditions. All components of the system are interconnected so that changes entered through one component are reflected in the others.

Arabyan, A.↗

Flexible manufacturing for photonics device assembly

The assembly of photonics devices such as laser diodes, optical modulators, and opto-electronics multi-chip modules (OEMCM), usually requires the placement of micron size devices such as laser diodes, and sub-micron precision attachment between optical fibers and diodes or waveguide modulators (usually referred to as pigtailing). This is a very labor intensive process. Studies done by the opto-electronics (OE) industry have shown that 95 percent of the cost of a pigtailed photonic device is due to the use of manual alignment and bonding techniques, which is the current practice in industry. At Lawrence Livermore National Laboratory, we are working to reduce the cost of packaging OE devices through the use of automation. Our efforts are concentrated on several areas that are directly related to an automated process. This paper will focus on our progress in two of those areas, in particular, an automated fiber pigtailing machine and silicon micro-technology compatible with an automated process.

Lu, Shin-Yee↗

STS-82 Flight Day 08 Highlights

The eighth day of the STS-82 mission begins with the crew, Commander Kenneth D. Bowersox, Pilot Scott J. Horowitz, Payload Commander Mark C. Lee, and Mission Specialists Gregory J. Harbaugh, Steven L. Smith, Joseph R. Tanner, and Steven A. Hawley performing the final spacewalk of the mission. Lee and Smith attach several thermal insulation blankets to three equipment compartments at the top of the Support Systems Module section of Hubble which contain key data processing, electronics and scientific instrument telemetry packages. Following the completion of that work, Lee and Smith briefly return to the airlock while flight controllers evaluated a possible glitch with one of four Reaction Wheel Assembly units in Hubble used to maneuver the telescope for its scientific observations. A spare Reaction Wheel Assembly was available aboard Discovery for a swap out during an additional spacewalk had it been necessary, but a few hours later, after further analysis, payload controllers reported that the Reaction Wheel Assembly was in excellent shape and operating at the proper speed.

Source record↗

Single track effects, Biostack and risk assessment

The scientific career of Prof. Bucker has spanned a very exciting period in the fledgling science of Space Radiation Biology. The capability for placing biological objects in space was developed, and the methods for properly packaging, retrieving and analyzing them were worked out. Meaningful results on the effects of radiation were obtained for the first time. In fact, many of the successful techniques and methodologies for handling biological samples were developed in Prof. Bucker's laboratories, as attested by the extensive Biostack program. He was the first to suggest and successfully carry out experiments in space directly aimed at measuring effects of single tracks of high-energy heavy galactic cosmic rays by specifically identifying whether or not the object had been hit by a heavy particle track. Because the "hit" frequencies of heavy galactic cosmic rays to cell nuclei in the bodies of space travelers will be low, it is expected that any effects to humans on the cellular level will be dominated by single-track cell traversals. This includes the most important generally recognized late effect of space radiation exposure: radiation-induced cancer. This paper addresses the single-track nature of the space radiation environment, and points out the importance of single "hits" in the evaluation of radiation risk for long-term missions occurring outside the earth's magnetic field. A short review is made of biological objects found to show increased effects when "hit" by a single heavy charged-particle in space. A brief discussion is given of the most provocative results from the bacterial spore Bacillus subtilis: experimental evidence that tracks can affect biological systems at much larger distances from the trajectory than previously suspected, and that the resultant inactivation cross section in space calculated for this system is very large. When taken at face value, the implication of these results, when compared to those from experiments performed at ground-based accelerators with beams at low energies in the same LET range, is that high-energy particles can exert their influence a surprising distance from their trajectory and the inactivation cross sections are some 20 times larger than expected. Clearly, beams from high-energy heavy-ion accelerators should be used to confirm these results. For those end points that can also be caused by low-LET beams such as high-energy protons, it is important to measure their action cross sections as well. The ratio of the cross sections for a high-LET beam to that of a low-LET beam is an interesting experimental ratio and, we suggest, of more intrinsic interest than the RBE (Relative Biological Effectiveness). It is a measure of the "biological" importance of one particle type relative to another particle type. This ratio will be introduced and given the name RPPE (Relative Per Particle Effectiveness). Values of RPPE have appeared in the literature and will be discussed. A rather well-known value of this quantity (13,520) has been suggested for the RPPE of high-energy iron ions to high-energy protons. This value was suggested by Letaw et al. Nature 330, 709-710 (1987)] we will call it the Letaw limit. It will be discussed in terms of the importance of the heavy-ion component vs light-ion component of the galactic cosmic rays. It is also pointed out, however, that there may be unique effects from single tracks of heavy ions that do not occur from light-ion tracks. For such effects, the concepts of both RBE and RPPE lose their meaning.

NASA Discipline Radiation Health↗

Book of Knowledge (BOK) for NASA Electronic Packaging Roadmap

The objective of this document is to update the NASA roadmap on packaging technologies (initially released in 2007) and to present the current trends toward further reducing size and increasing functionality. Due to the breadth of work being performed in the area of microelectronics packaging, this report presents only a number of key packaging technologies detailed in three industry roadmaps for conventional microelectronics and a more recently introduced roadmap for organic and printed electronics applications. The topics for each category were down-selected by reviewing the 2012 reports of the International Technology Roadmap for Semiconductor (ITRS), the 2013 roadmap reports of the International Electronics Manufacturing Initiative (iNEMI), the 2013 roadmap of association connecting electronics industry (IPC), the Organic Printed Electronics Association (OE-A). The report also summarizes the results of numerous articles and websites specifically discussing the trends in microelectronics packaging technologies.

Ghaffarian, Reza↗

Plant Growth Research for Future Food Production - Seed Microbiome Project

Humanity is currently on the precipice of a new era: one where human civilization is no longer bound to the confines of a single planet. Now, organizations like the National Aeronautics and Space Administration (NASA) have extended their areas of research and are beginning to focus not just on getting humans into space, but also to keep them safe, healthy, and sane. This focus falls under the Human Research Program (HRP). A focus of this program is "dedicated to discovering the best methods and technologies to support safe, productive human space travel" [1]. For "safe and productive space travel" to occur, astronauts must have proper nutrition [1]. While sending up large amounts of dried and packaged food with every shuttle might work fairly well in the short term, when only a few people need to be fed, it will not be sustainable, especially as NASA looks toward longer space journeys beyond the Earth's orbit. Research into this area falls under Advanced Life Support (ALS), whose mission is to develop regenerative life support systems to support future NASA long-duration missions [2]. This would involve growing crops in space to supplement astronaut diets [2]. An important, yet often overlooked, part of growing crops in any environment is the microbial organisms that inhabit the plants' microbiomes. The Seed Microbiome Project aims to investigate the microbial presence throughout the life stages of three crops, Mizuna Mustard, 'Outredgeous' Red Romaine Lettuce, and 'Red Robin' Tomato, that have either been or will be grown on the ISS.

Birtell, Eva↗

Predicting near-saturated hydraulic conductivity in urban soils

Pedotransfer functions (PTFs) provide point predictions of soil hydraulic properties from more readily measured soil characteristics, yet uncertainties and biases in measurement methods, sampling distributions, and boundary conditions can limit accuracy when estimating near-saturated hydraulic conductivity (K(n)). These limitations may be particularly problematic in understudied urban landscapes that often contain altered hydraulic properties. To better treat deficiencies in PTF performance, we addressed three objectives, which were to: 1) develop PTFs to predict urban K(n), 2) assess bulk density and coarse fragments as explanatory variables; and 3) evaluate the predictive capability of these PTFs by comparing their output to measured hydraulic conductivity values from three other studies of urban soil hydraulics. We used artificial neural networks (ANN) and random forest (RF) approaches to predict urban K(n), with the training dataset including 307 tension infiltrometer tests and other measurements drawn from urban soil assessments in 11 U.S. cities. The PTFs utilized a hierarchy of inputs, starting with percentage sand, silt, clay, and then adding percentage coarse fragments and bulk density. The ANN models performed similar to the RF models, and all models exhibited similar or better predictive performance as models results collected from published articles. The inclusion of bulk density or coarse fragments did not improve accuracy over soil texture alone. Possible reasons for this result include low correlation between K(n) and bulk density and the exclusion of large voids during flow measurements with tension infiltrometers. The models have been made available as an open-source software package to encourage adoption by users working in urban systems.

Jinshi Jian↗

Preliminary Results From GMAO’s JEDI Based Ocean/Sea-ice Data Assimilation System

Preparations for GMAO’s transition to next generation coupled DA framework includes MOM6 for the ocean and CICE6 for sea ice, alongside assembling the data assimilation systems. The coupled DA system will primarily rely on the Joint Effort for Data Assimilation Integration (JEDI) and involves the use of the Sea-ice Ocean and Coupled Analysis (SOCA) package. The early stages of the work involved developing a coupled, cycling (ocean-only) DA workflow named “Swell”. Some other highlights from this transdisciplinary work: Collaborated with NOAA/EMC to ensure direct comparisons using the same observations and time (July -September 2021) during model development. Conducted in-kind work with the JCSDA to improve various JEDI components. Swell coupled DA framework will be used to assimilate observations from NASA’s PACE and SWOT missions

Dorukhan Ardag↗

The Impact of Packaging on Soft Magnetic Core Performance

Soft magnetic cores are rarely used in application without packaging. The packaging mechanically integrates the core into the rest of the design and can support other external forces such as winding stress. Material data sheets typically offer core performance in an unstressed environment, that represents a best-case scenario for materials with non-zero magnetostriction. This work will show the impact of various packaging solutions on core properties as well as best practices, both material and packaging design. A particular emphasis will be placed on packaging solutions for aerospace applications.

Magnetic Cores↗

An Overview of Wide Bandgap Silicon Carbide Sensors and Electronics Development at NASA Glenn Research Center

A brief overview is presented of the sensors and electronics development work ongoing at NASA Glenn Research Center which is intended to meet the needs of future aerospace applications. Three major technology areas are discussed: 1) high temperature SiC electronics, 2) SiC gas sensor technology development, and 3) packaging of harsh environment devices. Highlights of this work include world-record operation of SiC electronic devices including 500?C JFET transistor operation with excellent properties, atomically flat SiC gas sensors integrated with an on-chip temperature detector/heater, and operation of a packaged AC amplifier. A description of the state-of-the-art is given for each topic. It is concluded that significant progress has been made and that given recent advancements the development of high temperature smart sensors is envisioned.

Hunter, Gary W.↗

PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations

This work introduces PSCF+, a freely available open‑source software tool for modeling how block copolymers self‑assemble into ordered nanoscale structures. The software allows researchers to study a wide range of polymer models and interaction types, making it possible to directly compare theoretical predictions with molecular and simulation‑based studies in a consistent way. PSCF+ incorporates several recently developed numerical methods that significantly reduce computer memory requirements and speed up calculations, enabling efficient use of modern GPU hardware. Here, it also provides automated tools to calculate free‑energy landscapes and phase boundaries, which are essential for understanding and predicting material behavior. Together, these advances make PSCF+ a powerful and flexible platform for studying polymer self‑assembly and support the design of new polymeric materials for scientific and technological applications.

Chemical calculations↗