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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Synthesis, Structure, and Photophysical Properties of Platinum Compounds with Thiophene-Derived Cyclohexyl Diimine Ligands

Platinum(II) and platinum(IV) compounds were prepared by the stereoselective and regioselective reactions of thiophene-derived cyclohexyl diimine C^N^N-ligands with [Pt 2 Me 4 (μ-SMe 2 ) 2 ]. Newly synthesized ligands were characterized by NMR spectroscopy and elemental analysis, and Pt(II)/Pt(IV) compounds were characterized by NMR spectroscopy, elemental analysis, high-resolution mass spectrometry, and single-crystal X-ray diffraction. UV–vis absorbance and photoluminescence measurements were performed on newly synthesized complexes, as well as structurally related Pt(II)/Pt(IV) compounds with benzene-derived cyclohexyl diimine ligands, in dichloromethane solution, as solids, and as 5% by weight PMMA-doped films. DFT and TD-DFT calculations were performed, and the results were compared with the observed spectroscopic properties of the newly synthesized complexes. X-ray total scattering measurements and real space pair distribution function analysis were performed on the synthesized complexes to examine the local- and intermediate-range atomic structures of the emissive solid states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

A land-surface testbed for EOSDIS

We propose to develop an on-line data distribution and interactive display system for the collection, archival, distribution and analysis of operational weather satellite data for applications in land surface studies. A 1,000 sq km scene of the western U.S. (centered on the Colorado Rockies) will be extracted from Advanced Very High Resolution Radiometer (AVHRR) imagery collected from morning and afternoon passes of the NOAA polar-orbiters at the direct readout stations operated by CU/CCAR. All five channels of these AVHRR data will be navigated and map registered at CU/CCAR and then be transferred to NCAR for storage in an on-line data system. Software will also be available at NCAR to process and navigate the raw AVHRR data as needed. A display workstation software, based on a Macintosh II computer, will be developed that will display and further process the AVHRR data for studies of vegetation monitoring and snowpack assessment. Various options of presently used techniques for both vegetation and snowpack monitoring will be implemented in the workstation software to provide the individual investigator with the freedom to interact with the satellite image data. The display software will be freely distributed online to interested investigators and the AVHRR data will be made available on-line to anyone interested. In addition, potential users will be sought out and connected to the on-line data archive. This experiment with an active on-line archive and interactive analysis systems will provide experience with a small scale EOSDIS.

Emery, William↗
DOE OSTI2026

Shelter Island, New York, Energy Reliability Assessment and Local Generation Options

Shelter Island's Green Options Committee (GOC), an all-volunteer committee tasked with considering all environmental conservation issues, requested technical assistance under the U.S. Department of Energy (DOE)-funded Energy Technology Innovation Partnership Project (ETIPP). The primary goals of this technical assistance project included: 1. Informing the GOC about energy use trends within the community as well as distributed solar, wind and storage opportunities; 2. Providing additional resources and technical feasibility information for geothermal, agrivoltaics and tidal energy; 3. Supporting the development of a community engagement plan; and 4. Supporting collaboration between the GOC and PSEG in order to find mutually beneficial follow-on projects. Assistance from NLR to help the GOC meet these overall project goals was provided through the following primary tasks: 1. Collaborate with the local utility in order to collect energy use data and inform the community on energy use patterns through a baseline assessment; 2. Technical analysis of distributed renewable and resiliency opportunities (solar, wind and storage) that best align with the community's energy priorities; 3. Provide high level feasibility support for future renewable energy scenarios that include agrivoltaic solutions, tidal energy, and geothermal projects on Shelter Island, and 4. Integrate all findings into a Community Outreach presentation to help the GOC engage with community stakeholders to build support and awareness of chosen resilience strategies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Temperature-Dependent Optical and Structural Properties of Chiral Two-Dimensional Hybrid Lead-Iodide Perovskites

Layered hybrid halide perovskites gain chirality via the incorporation of chiral organic cations in the spacer layer. These so-called chiral two-dimensional (2D) halide perovskites have attracted considerable interest recently for chiral optoelectronic, spintronic, and ferroelectric applications. However, the effect of temperature on these materials, especially how the structure changes with temperature and its impact on the chiral optoelectronic properties, remains an open question. Here, we study the effect of temperature change on chiral optoelectronic and structural properties through temperature-dependent circularly polarized photoluminescence (CPPL) microscopy and synchrotron powder X-ray diffraction as well as pair distribution function analysis to elucidate the intrinsic chiral optoelectronic and structural variations for R-, S-, and racemic-methylbenzylamine lead iodide. Here our results show that the temperature-induced band gap changes indicate a strong electron–phonon coupling compared to the thermal-induced lattice expansion in chiral 2D perovskites. From powder diffraction measurements, a monotonic lattice expansion is observed on heating with no structural phase transitions over 90–360 K detected for the three samples studied herein. Locally, a strongly anisotropic and even negative expansion in some components of the instantaneous Pb–I pair-distance distribution is suggestive of coupling between dynamical intralayer distortions and lattice expansion. This work provides insights into the fundamental understanding of the temperature effect on chiral optoelectronic and structural properties of chiral 2D perovskites, which can lead to new chiral materials design strategies for future chiral optoelectronic applications.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The software analysis project for the Office of Human Resources

There were two major sections of the project for the Office of Human Resources (OHR). The first section was to conduct a planning study to analyze software use with the goal of recommending software purchases and determining whether the need exists for a file server. The second section was analysis and distribution planning for retirement planning computer program entitled VISION provided by NASA Headquarters. The software planning study was developed to help OHR analyze the current administrative desktop computing environment and make decisions regarding software acquisition and implementation. There were three major areas addressed by the study: current environment new software requirements, and strategies regarding the implementation of a server in the Office. To gather data on current environment, employees were surveyed and an inventory of computers were produced. The surveys were compiled and analyzed by the ASEE fellow with interpretation help by OHR staff. New software requirements represented a compilation and analysis of the surveyed requests of OHR personnel. Finally, the information on the use of a server represents research done by the ASEE fellow and analysis of survey data to determine software requirements for a server. This included selection of a methodology to estimate the number of copies of each software program required given current use and estimated growth. The report presents the results of the computing survey, a description of the current computing environment, recommenations for changes in the computing environment, current software needs, management advantages of using a server, and management considerations in the implementation of a server. In addition, detailed specifications were presented for the hardware and software recommendations to offer a complete picture to OHR management. The retirement planning computer program available to NASA employees will aid in long-range retirement planning. The intended audience is the NASA civil service employee with several years until retirement. The employee enters current salary and savings information as well as goals concerning salary at retirement, assumptions on inflation, and the return on investments. The program produces a picture of the employee's retirement income from all sources based on the assumptions entered. A session showing features of the program was conducted for key personnel at the Center. After analysis, it was decided to offer the program through the Learning Center starting in August 1994.

Tureman, Robert L., Jr.↗
DOE OSTI2020

Visualization of texture components using MTEX

Knowledge of the appearance of texture components and fibres in pole figures, in inverse pole figures and in Euler space is fundamental for texture analysis. For cubic crystal systems, such as steels, an extensive literature exists and, for example, the book by Matthies, Vinel & Helming [Standard Distributions in Texture Analysis: Maps for the Case of Cubic Orthorhomic Symmetry, (1987), Akademie-Verlag Berlin] provides an atlas to identify texture components. For lower crystal symmetries, however, equivalent comprehensive overviews that can serve as guidance for the interpretation of experimental textures do not exist. Here, this paper closes this gap by providing a set of scripts for the MTEX package [Bachmann, Hielscher & Schaeben (2010). Solid State Phenom.160, 63–68] that allow the texture practitioner to compile such an atlas for a given material system, thus aiding orientation distribution function analysis also for non-cubic systems.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Swift Gamma-Ray Burst Explorer: Mission Design for Rapid, Accurate Location of Gamma-ray Bursts

The Swift Gamma-ray Burst Explorer is a NASA Mid-sized Explorer (MIDEX) with the primary mission of determining the origins of Gamma-Ray Bursts (GRBs). It will be the first mission to autonomously respond to newly-discovered GRBs and provide immediate follow-up narrow field instruments capable of multi-wavelength (UV, Optical, X-ray) observations. The characteristics of GRBs that are the key mission design drivers, are their non-repeating and brief duration bursts of multi-wavelength photons. In addition, rapid notification of the location and characteristics of the GRBs to ground-and-space- based observatories drive the end-to-end data analysis and distribution requirements. The Swift mission is managed by the GSFC, and includes an international team of contributors that each bring their unique perspective that have proven invaluable to the mission. The spacecraft bus, provided by Spectrum Astro, Inc. was procured through a Rapid Spacecraft Development Office (RSDO) contract by the GSFC. There are three instruments: the Burst Alert Telescope (BAT) provided by the GSFC; the X-Ray Telescope (XRT) provided by a team led by the Pennsylvania State University (PSU); and the Ultra-Violet Optical Telescope (UVOT), again managed by PSU. The Mission Operations Center (MOC) was developed by and is located at PSU. Science archiving and data analysis centers are located at the GSFC, in the UK and in Italy.

Bundas, David J.↗
NASA NTRS2024

Modeling Entanglement-Based Quantum Key Distribution for the NASA Quantum Communications Analysis Suite

One of the most practical, and sought after, applications of quantum mechanics in the field of information science is the use of entanglement distribution to communicate quantum information effectively. Similar to the continued improvements of functional quantum computers over the past decade, advances in demonstrations of entanglement distribution over long distances may enable new applications in aeronautics and space communications. The existing NASA Quantum Communications Analysis Suite (NQCAS) software models such applications, but limited experimental data exists to verify the model’s theoretical results. There is, however, a large body of experimental data in the relevant literature for entanglement-based quantum key distribution (QKD). This paper details a Monte Carlo based QKD model that uses NQCAS input parameters to generate an estimated QKD link budget for verification of NQCAS. The model generates link budget statistics like key rates, error rates, and S values that can then be compared to the experimental values in the literature. Preliminary comparisons show many similarities between the simulated and experimental data, supporting the model’s validity. A verified NQCAS model will inform experimental work conducted in Glenn Research Center’s (GRC) NASA Quantum Metrology Laboratory (NQML), supporting the United States Quantum Initiative and potential NASA missions.

NASA Quantum Communications Analysis Suite↗
NASA NTRS2012

Carbon Consequences of Forest Disturbance and Recovery Across the Conterminous United States

Forests of North America are thought to constitute a significant long term sink for atmospheric carbon. The United States Forest Service Forest Inventory and Analysis (FIA) program has developed a large data base of stock changes derived from consecutive estimates of growing stock volume in the US. These data reveal a large and relatively stable increase in forest carbon stocks over the last two decades or more. The mechanisms underlying this national increase in forest stocks may include recovery of forests from past disturbances, net increases in forest area, and growth enhancement driven by climate or fertilization by CO2 and Nitrogen. Here we estimate the forest recovery component of the observed stock changes using FIA data on the age structure of US forests and carbon stocks as a function of age. The latter are used to parameterize forest disturbance and recovery processes in a carbon cycle model. We then apply resulting disturbance/recovery dynamics to landscapes and regions based on the forest age distributions. The analysis centers on 28 representative climate settings spread about forested regions of the conterminous US. We estimate carbon fluxes for each region and propagate uncertainties in calibration data through to the predicted fluxes. The largest recovery-driven carbon sinks are found in the South central, Pacific Northwest, and Pacific Southwest regions, with spatially averaged net ecosystem productivity (NEP) of about 100 g C / square m / a driven by forest age structure. Carbon sinks from recovery in the Northeast and Northern Lake States remain moderate to large owing to the legacy of historical clearing and relatively low modern disturbance rates from harvest and fire. At the continental scale, we find a conterminous U.S. forest NEP of only 0.16 Pg C/a from age structure in 2005, or only 0.047 Pg C/a of forest stock change after accounting for fire emissions and harvest transfers. Recent estimates of NEP derived from inventory stock change, harvest, and fire data show twice the NEP sink we derive from forest age distributions. We discuss possible reasons for the discrepancies including modeling errors and the possibility of climate and/or fertilization (CO2 or N) growth enhancements.

Williams, Christopher A.↗
DOE OSTI2026

Multi-scale structural analysis of swift heavy ion-irradiated ZrO 2 and HfO 2

The radiation-induced monoclinic-to-tetragonal phase transition in ZrO 2 and HfO 2 has been the subject of many investigations, but the transformation pathways and underlying structural mechanisms are still not well understood. In this study, microcrystalline powder samples of ZrO 2 and HfO 2 were irradiated with 946 MeV and 1470 MeV Au ions to a wide fluence range up to 3 × 10 13 ions/cm 2 . To characterize beam-induced structural modifications across all spatial length scales, complementary experimental techniques such as synchrotron X-ray diffraction and spallation neutron total scattering were used. The phase evolution of the tetragonal polymorph with increasing ion fluence is accurately described by a heterogeneous track-overlap model that incorporates both direct- and double-impact processes. These damage accumulation processes are an expression of a core-shell ion track morphology that depends on irradiation conditions and target material. Neutron pair distribution function analysis revealed that ion-beam-induced tetragonal ZrO 2 is merely a configurational average of short-range orthorhombic (Pbcn) domains stabilized by a dense network of domain walls. Furthermore, this knowledge is critical for a better understanding of how crystalline-to-crystalline phase transformations proceed at the atomic scale under extreme conditions.

Monoclinic-to-tetragonal phase transformation↗
NASA NTRS2014

Sedimentology of Martian Gravels from Mardi Twilight Imaging: Techniques

Quantitative sedimentologic analysis of gravel surfaces dominated by pebble-sized clasts has been employed in an effort to untangle aspects of the provenance of surface sediments on Mars using Curiosity's MARDI nadir-viewing camera operated at twilight Images have been systematically acquired since sol 310 providing a representative sample of gravel-covered surfaces since the rover departed the Shaler region. The MARDI Twilight imaging dataset offers approximately 1 millimeter spatial resolution (slightly out of focus) for patches beneath the rover that cover just under 1 m2 in area, under illumination that makes clast size and inter-clast spacing analysis relatively straightforward using semi- automated codes developed for use with nadir images. Twilight images are utilized for these analyses in order to reduce light scattering off dust deposited on the front MARDI lens element during the terminal stages of Curiosity's entry, descent and landing. Such scattering is worse when imaging bright, directly-illuminated surfaces; twilight imaging times yield diffusely-illuminated surfaces that improve the clarity of the resulting MARDI product. Twilight images are obtained between 10-30 minutes after local sunset, governed by the timing of the end of the no-heat window for the camera. Techniques were also utilized to examine data terrestrial locations (the Kau Desert in Hawaii and near Askja Caldera in Iceland). Methods employed include log hyperbolic size distribution (LHD) analysis and Delauney Triangulation (DT) inter-clast spacing analysis. This work extends the initial results reported in Yingst et al., that covered the initial landing zone, to the Rapid-Transit Route (RTR) towards Mount Sharp.

sedimentologic↗
DOE OSTI2026

Statistical Uncertainty of Inhalation Dose Coefficients in Consequence Management: Propagated Dose Uncertainty in ICRP 66 Human Respiratory Tract Model

Reference inhalation dose models rely on deterministic biokinetics and reference computational phantoms, limiting their applicability to the variability present in population-specific exposures encountered in emergency response scenarios. Here, this study introduces REDCAL, a Python-based computational framework developed to propagate uncertainty in inhalation dose coefficients using the International Commission on Radiological Protection (ICRP) Publication 66 Human Respiratory Tract Model. REDCAL integrates ICRP deposition and clearance models, systemic biokinetics, and governing physics principles, and leverages Sandia National Laboratories’ Dakota toolkit for uncertainty quantification via Latin Hypercube Sampling. REDCAL was validated against DCAL, with biokinetic retention results differing by less than 1% and effective dose coefficients by less than 2% across all tested radionuclides. Stochastic sampling introduced variability in dose coefficients, with geometric standard deviations (GSD) in committed effective dose coefficients (CEDC) ranging from 1.0 to 1.5, based on lognormal distribution fits. Analysis demonstrated that variations in the activity median aerodynamic diameter (AMAD) notably influenced the computed CEDC values. Smaller particles (<1 µm) increased doses by 20–30% due to deeper lung deposition and prolonged retention for alpha emitting radionuclides, such as 241 Am and 239 Pu. Radionuclides with fast clearance, such as 133 I, demonstrated a dose reduction exceeding 50%, as AMAD increased beyond 5 µm due to upper airway deposition and rapid mucociliary clearance. The greatest GSD among the radionuclides reported in this study was for 241 Am. In most cases, the largest GSDs in the CEDC were associated with larger particle sizes, an expected outcome, as ICRP Publication 66 defines GSD in particle size as a function of AMAD, resulting in an extended tail of the lognormal distribution. The findings support improved inhalation dose assessments and enhance consequence management strategies for the U.S. Federal Radiological Monitoring and Assessment Center by quantifying uncertainty in dose coefficients and strengthening decision-making for emergency response scenarios.

Biokinetic Modeling↗
DOE OSTI2023

Local Sn Dipolar-Character Displacements behind the Low Thermal Conductivity in SnSe Thermoelectric

The local atomic structure of SnSe was characterized across its orthorhmbic-to-orthorhombic structural phase transition using x-ray pair distribution function analysis. Substantial Sn displacements with a dipolar character persist in the high symmetry high temperature phase, albeit with a symmetry different from that of the ordered displacements below the transition. The analysis implies that the transition is neither order-disorder nor displacive, but rather a complex crossover. Robust ferro-coupled SnSe intra-layer distortions suggest a ferroelectric-like instability as the driving force. Furthermore, these local symmetry-lowering Sn displacements are likely integral to the ultra-low lattice thermal conductivity mechanism in SnSe.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reversible Electrochemical Lithium Cycling in a Vanadium(IV)- and Niobium(V)-Based Wadsley–Roth Phase

Fast charging remains one of the greatest safety challenges in Li-ion batteries due to Li-dendrite growth occurring on graphite anodes if they are lithiated too quickly. The search for high-rate anodes has highlighted materials in the Wadsley–Roth (WR) shear phase family. The relative abundance of V compared with traditional WR compositions of Nb and W makes V-based phases attractive. However, the high voltage and poor reversibility typically associated with V redox have made V-rich WR phases less studied than Nb- and W-rich phases. Here, we show that a new V-rich Wadsley–Roth phase, V 7 Nb 6 O 29 , achieves excellent rate capability and 80% capacity retention after 228 cycles with a relatively low average voltage of 1.76 V vs Li/Li + compared with other V-rich WR phases. Single-crystal X-ray diffraction reveals a P4/m space group with repeating 2 × 2 × ∞ and 3 × 3 × ∞ blocks of V 4+ and Nb 5+ octahedra. Finally, combined neutron pair distribution function analysis, X-ray absorption spectroscopy, and density functional theory calculations show that V redox is the primary source of capacity and that cycling stability is provided by the stable octahedral coordination adopted by V 4+ in the material.

25 ENERGY STORAGE↗
DOE OSTI2024

Embedding Neural Thermal Scattering (NeTS) Modules in SERPENT for Higher Fidelity Advanced Reactor Analysis

When a neutron born in fission thermalizes to the order of $k$ $B$ $T$, it’s de-Broglie wavelength and energy approach the order of inter-atomic spacing and elementary lattice oscillations, respectively. $S$($a,β,t$) or the scattering law, uuantify these temperature-dependent crystallographic contributions to total cross section (or reaction rate). In a Monte Carlo analysis, cumulative distribution functions (CDFs) of $S$($a,β,t$) are loaded to memory from “A Compact ENDF” (ACE) files for stochastically selecting thermal scattered neutron trajectories. In this work, novel neural thermal scattering (NeTS) modules for $S$($a,β,t$) CDFs are designed, trained, serialized and embedded within SERPENT using Python’s limited C-API for on-the-fly deployment of crystalline graphite $S$($a,β,t$) sampling. Torchscript tracing and Numba just-in-time (JIT) compilation streamline neural inference on NVIDIA GPUs with CUDA libraries. Demonstrations of bare sphere thermalization of fast and thermal sources show excellent agreement between embedded NeTS in SERPENT and MCNP. With an explicit model of the reactor, NeTS can predict on-the-fly changes in TREAT neutron spectra as a function of local temperature, which can serve to improve transient and accident predictions in a multiphysics analysis framework. This framework can be further extended to account on-the-fly for changes in local graphitic microstructure to scattering cross sections, and outlines a novel coupling of modern machine learning with state-of-the-art reactor physics methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Persistent minimal sequences of SARS-CoV-2

Abstract Motivation Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused more than 14 million cases and more than half million deaths. Given the absence of implemented therapies, new analysis, diagnosis and therapeutics are of great importance. Results Analysis of SARS-CoV-2 genomes from the current outbreak reveals the presence of short persistent DNA/RNA sequences that are absent from the human genome and transcriptome (PmRAWs). For the PmRAWs with length 12, only four exist at the same location in all SARS-CoV-2. At the gene level, we found one PmRAW of size 13 at the Spike glycoprotein coding sequence. This protein is fundamental for binding in human ACE2 and further use as an entry receptor to invade target cells. Applying protein structural prediction, we localized this PmRAW at the surface of the Spike protein, providing a potential targeted vector for diagnostics and therapeutics. In addition, we show a new pattern of relative absent words (RAWs), characterized by the progressive increase of GC content (Guanine and Cytosine) according to the decrease of RAWs length, contrarily to the virus and host genome distributions. New analysis shows the same property during the Ebola virus outbreak. At a computational level, we improved the alignment-free method to identify pathogen-specific signatures in balance with GC measures and removed previous size limitations. Availability and implementation https://github.com/cobilab/eagle. Supplementary information Supplementary data are available at Bioinformatics online.

Pratas, Diogo↗
NASA NTRS2004

Immunofluorescent Detection of DNA Double Strand Breaks induced by High-LET Radiation

Within cell nuclei, traversing charged heavy ion particles lead to the accumulation of proteins related to DNA lesions and repair along the ion trajectories. Irradiation using a standard geometric setup with the beam path perpendicular to the cell monolayer generates discrete foci of several proteins known to localize at sites of DNA double strand breaks (DSBs). One such molecule is the histone protein H2AX (gamma-H2AX), which gets rapidly phosphorylated in response to ionizing radiation. Here we present data obtained with a modified irradiation geometry characterized by a beam path parallel to a monolayer of human fibroblast cells. This new irradiation geometry leads to the formation of gamma-H2AX aggregates in the shape of streaks stretching over several micrometers in the x/y plane, thus enabling the analysis of the fluorescence distributions along the particle trajectories. Qualitative analysis of these distributions presented insights into the DNA repair kinetics along the primary track structure and visualization of possible chromatin movement. We also present evidence of colocalization of gamma-H2AX with several other proteins in responses to ionizing radiation exposure. Analysis of gamma-H2AX has the potential to provide useful information on human cell responses to high LET radiation after exposure to space-like radiation.

Cucinotta, Francis A.↗
DOE OSTI2021

Integrating the Value of Resilience into Energy Decisions

The value of resilience can be quantified and integrated into decision making to help inform economic, resilient, and sustainable energy deployment decisions using tools and analysis. Traditionally, distributed energy deployment decisions have often been based on how much energy, or how much money, a system can save. More and more, building owners and communities are recognizing that these systems can also provide a resilience value by sustaining critical loads during an outage. In order to consider the value of resilience in investment decisions, we must quantify how much resilience a system provides, assign a value to that resilience, and monetize that value through grid services, incentives, or other methods. This presentation discusses methods, tools, advantages, and challenges inherent to the process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗