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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 OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Isotopic Composition of Silicon Carbide in the CO3 Chondrite Colony

Presolar grains have been identified in primitive members of all chondrite classes. The isotopic compositions of presolar grains provide probes of galactic evolution and nucleosynthesis in stars, while the abundances and characteristics of presolar grains contain a record of thermal processing in the solar system. Most of the detailed isotopic work has been done on SiC from Murchison and Orgueil, supplemented by a few studies of ordinary and enstatite chondrites. This work investigates SiC in the Colony CO3.O meteorite. SiC is present in Colony at a matrix-normalized abundance of approximately 3.7 ppm, much less than in CI chondrites and the matrixes of CM and primitive ordinary and enstatite chondrites. The abundances of SiC and other presolar grains in Colony seem to correlate with the chemical processing that produced CO3 chondrites. This implies that the known presolar grains experienced the same processing as the bulk CO3 material and assumes that the parent material was the same as that for other chondrites, including CI. That parent material is most plausibly the average material in the sun s parent molecular cloud. One test of this idea is to look for primary differences between SiC in Colony (and other meteorites) and that in CI and CM chondrites. True differences not related to thermal processing would falsify the assumption that all chondrite classes originated from the same reservoir of presolar dust.

Smith, J. B.↗
NASA NTRS1995

The Submillimeter Wave Astronomy Satellite

The Submillimeter Wave Astronomy Satellite (SWAS) mission is dedicated to the study of star formation and interstellar chemistry. To carry out this mission, SWAS will survey dense (n(sub H2) greater than 10(exp 3) cm(exp -3)) molecular clouds within our galaxy in either the ground-state of a low-lying transition of five astrophysically important species: H2O, H2O-18, O2, CI, and CO-13. By observing these lines SWAS will: (1) test long-standing theories that predict that these species are the dominant coolants of molecular clouds during the early stages of their collapse to form stars and planets, and (2) supply heretofore missing information about the abundanceof key species central to the chemical models of dense interstellar gas. SWAS will employ two independent Schottky barrier diode mixers, passively cooled to approx. 150 K, coupled to a highly efficient 54 x 68 cm off-axis Cassegrain antenna. During its two year mission, SWAS will observe giant and dark cloud cores with the goal of detecting or setting an upper limit on the water abundance of 3 x 10(exp -6) and on th molecular oxygen abundances of 2 x 10(exp -6), both relative to H2. In addition, advantage will be taken of SWAS's relatively large beamsize of 3.2 x 4.0 arcminutes at 551 GHz and 3.6 x 4.5 arcminutes at 492 GHz to obtain large-area (approx. 1 deg x 1 deg) maps of giant and dark clouds in the CO-13 and CI lines. SWAS is scheduled for launch in mid-1995.

Melnick, Gary J.↗
NASA NTRS2013

Investigation of Sideband Index Response to Prototype Gear Tooth Damage

The objective of this analysis was to evaluate the ability of gear condition indicators (CI) to detect contact fatigue damage on spiral bevel gear teeth. Tests were performed in the NASA Glenn Spiral Bevel Gear Fatigue Rig on eight prototype gear sets (pinion/gear). Damage was initiated and progressed on the gear and pinion teeth. Vibration data was measured during damage progression at varying torque values while varying damage modes to the gear teeth were observed and documented with inspection photos. Sideband indexes (SI) and root mean square (RMS) CIs were calculated from the time synchronous averaged vibration data. Results found that both CIs respond differently to varying torque levels, damage levels and damage modes

health monitoring↗
NASA NTRS2012

Internal Structure and Mineralogy of Differentiated Asteroids Assuming Chondritic Bulk Composition: The Case of Vesta

Bulk composition (including oxygen content) is a primary control on the internal structure and mineralogy of differentiated asteroids. For example, oxidation state will affect core size, as well as Mg# and pyroxene content of the silicate mantle. The Howardite-Eucrite-Diogenite class of meteorites (HED) provide an interesting test-case of this idea, in particular in light of results of the Dawn mission which provide information on the size, density and differentiation state of Vesta, the parent body of the HED's. In this work we explore plausible bulk compositions of Vesta and use mass-balance and geochemical modelling to predict possible internal structures and crust/mantle compositions and mineralogies. Models are constrained to be consistent with known HED samples, but the approach has the potential to extend predictions to thermodynamically plausible rock types that are not necessarily present in the HED collection. Nine chondritic bulk compositions are considered (CI, CV, CO, CM, H, L, LL, EH, EL). For each, relative proportions and densities of the core, mantle, and crust are quantified. Considering that the basaltic crust has the composition of the primitive eucrite Juvinas and assuming that this crust is in thermodynamic equilibrium with the residual mantle, it is possible to calculate how much iron is in metallic form (in the core) and how much in oxidized form (in the mantle and crust) for a given bulk composition. Of the nine bulk compositions tested, solutions corresponding to CI and LL groups predicted a negative metal fraction and were not considered further. Solutions for enstatite chondrites imply significant oxidation relative to the starting materials and these solutions too are considered unlikely. For the remaining bulk compositions, the relative proportion of crust to bulk silicate is typically in the range 15 to 20% corresponding to crustal thicknesses of 15 to 20 km for a porosity-free Vesta-sized body. The mantle is predicted to be largely dominated by olivine (>85%) for carbonaceous chondrites, but to be a roughly equal mixture of olivine and pyroxene for ordinary chondrite precursors. All bulk compositions have a significant core, but the relative proportions of metal and sulphide can be widely different. Using these data, total core size (metal+ sulphide) and average core densities can be calculated, providing a useful reference frame within which to consider geophysical/gravity data of the Dawn mission.

Toplis, M. J.↗
NASA NTRS2010

Correlate Life Predictions and Condition Indicators in Helicopter Tail Gearbox Bearings

Research to correlate bearing remaining useful life (RUL) predictions with Helicopter Health Usage Monitoring Systems (HUMS) condition indicators (CI) to indicate the damage state of a transmission component has been developed. Condition indicators were monitored and recorded on UH-60M (Black Hawk) tail gearbox output shaft thrust bearings, which had been removed from helicopters and installed in a bearing spall propagation test rig. Condition indicators monitoring the tail gearbox output shaft thrust bearings in UH-60M helicopters were also recorded from an on-board HUMS. The spal-lpropagation data collected in the test rig was used to generate condition indicators for bearing fault detection. A damage progression model was also developed from this data. Determining the RUL of this component in a helicopter requires the CI response to be mapped to the damage state. The data from helicopters and a test rig were analyzed to determine if bearing remaining useful life predictions could be correlated with HUMS condition indicators (CI). Results indicate data fusion analysis techniques can be used to map the CI response to the damage levels.

Dempsey, Paula J.↗
NASA NTRS1992

Time to detection of circulating microbubbles as a risk factor for symptoms of altitude decompression sickness

This study investigated the association between time at onset of circulating microbubbles (CMB) and symptoms of altitude decompression sickness (DCS), using Cox proportional hazard regression models. The study population consisted of 125 individuals who participated in direct ascent, simulated extravehicular activities profiles. Using individual CMB status as a time-dependent variable, we found that the hazard for symptoms increased significantly (at the end of 180 min at altitude) in the presence of CMB (Hazard Ratio = 29.59; 95 percent confidence interval (95 percent CI) = 7.66-114.27), compared to no CMB. Further examination was conducted on the subgroup of individuals who developed microbubbles during the test (n = 49), by using Cox regression. Individuals with late onset of CMB (greater than 60 min at altitude) showed a significantly reduced risk of symptoms (hazard ratio = 0.92; 95 percent CI = 0.89-0.95), compared to those with early onset (equal to or less than 60 min), while controlling for other risk factors. We conclude that time to detection of circulating microbubbles is an independent determinant of symptoms of DCS.

Kumar, K. V.↗
DOE OSTI2025

Understanding the Competition between Alcohol Formation and Dimerization during Electrochemical Reduction of Aromatic Carbonyl Compounds

The electrochemical reductive dimerization of small aromatic carbonyl compounds derived from lignocellulosic biomass is a crucial C−C coupling reaction for upgrading small molecules to longchain hydrocarbons, particularly in the synthesis of drop-in sustainable aviation fuels. Although other electrochemical reduction reactions of these reactants (i.e., hydrogenation and hydrogenolysis) have undergone extensive mechanistic investigation, the understanding of dimerization remains relatively underdeveloped. Most importantly, there is a lack of understanding of the selectivity-determining step between dimerization and monomer reduction and critical factors that can affect this step. In this study, we provide a comprehensive mechanistic model to explain the competition between dimerization and monomer reduction of benzaldehyde under various conditions. Our model proposes that the selectivity between dimerization and monomer reduction depends on the competition between desorption of a ketyl radical from the electrode, necessary for dimerization, and further reduction of the ketyl radical to an alcohol on the electrode by proton-coupled electron transfer (PCET). Computationally comparing the adsorption/desorption energy and PCET activation barrier energy is challenging because conventional DFT calculations substantially underestimate the PCET kinetic barriers. In this study, we employed constrained DFTbased configuration interaction (CDFT-CI) to obtain a reliable comparison of these energies. Our mechanistic model was tested and supported by experimental results obtained with four electrodes (Cu, Pb, Bi, graphite), three pH conditions (acidic, neutral, basic), and three potentials. Our study offers a coherent mechanistic foundation that can explain how each of these conditions impacts the desorption and PCET processes and the selectivities for dimerization and alcohol production.

09 BIOMASS FUELS↗
NASA NTRS1982

Theoretical studies of the electronic structure of small metal clusters

Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

Jordan, K. D.↗
NASA NTRS2010

Evaluation of Gear Condition Indicator Performance on Rotorcraft Fleet

The U.S. Army is currently expanding its fleet of Health Usage Monitoring Systems (HUMS) equipped aircraft at significant rates, to now include over 1,000 rotorcraft. Two different on-board HUMS, the Honeywell Modern Signal Processing Unit (MSPU) and the Goodrich Integrated Vehicle Health Management System (IVHMS), are collecting vibration health data on aircraft that include the Apache, Blackhawk, Chinook, and Kiowa Warrior. The objective of this paper is to recommend the most effective gear condition indicators for fleet use based on both a theoretical foundation and field data. Gear diagnostics with better performance will be recommended based on both a theoretical foundation and results of in-fleet use. In order to evaluate the gear condition indicator performance on rotorcraft fleets, results of more than five years of health monitoring for gear faults in the entire HUMS equipped Army helicopter fleet will be presented. More than ten examples of gear faults indicated by the gear CI have been compiled and each reviewed for accuracy. False alarms indications will also be discussed. Performance data from test rigs and seeded fault tests will also be presented. The results of the fleet analysis will be discussed, and a performance metric assigned to each of the competing algorithms. Gear fault diagnostic algorithms that are compliant with ADS-79A will be recommended for future use and development. The performance of gear algorithms used in the commercial units and the effectiveness of the gear CI as a fault identifier will be assessed using the criteria outlined in the standards in ADS-79A-HDBK, an Army handbook that outlines the conversion from Reliability Centered Maintenance to the On-Condition status of Condition Based Maintenance.

Antolick, Lance J.↗
NASA NTRS1979

Electrets used in measuring rocket exhaust effluents from the space shuttle's solid rocket booster during static test firing, DM-3

The purpose of this experimental research was to compare Marshall Space Flight Center's electrets with Thiokol's fixed flow air samplers during the Space Shuttle Solid Rocket Booster Demonstration Model-3 static test firing on October 19, 1978. The measurement of rocket exhaust effluents by Thiokol's samplers and MSFC's electrets indicated that the firing of the Solid Rocket Booster had no significant effect on the quality of the air sampled. The highest measurement by Thiokol's samplers was obtained at Plant 3 (site 11) approximately 8 km at a 113 degree heading from the static test stand. At sites 11, 12, and 5, Thiokol's fixed flow air samplers measured 0.0048, 0.00016, and 0.00012 mg/m3 of CI. Alongside the fixed flow measurements, the electret counts from X-ray spectroscopy were 685, 894, and 719 counts. After background corrections, the counts were 334, 543, and 368, or an average of 415 counts. An additional electred, E20, which was the only measurement device at a site approximately 20 km northeast from the test site where no power was available, obtained 901 counts. After background correction, the count was 550. Again this data indicate there was no measurement of significant rocket exhaust effluents at the test site.

Susko, M.↗
DOE OSTI2024

Reducing stomatal density by expression of a synthetic epidermal patterning factor increases leaf intrinsic water use efficiency and reduces plant water use in a C4 crop

Abstract Enhancing crop water use efficiency (WUE) is a key target trait for climatic resilience and expanding cultivation on marginal lands. Engineering lower stomatal density to reduce stomatal conductance (gs) has improved WUE in multiple C3 crop species. However, reducing gs in C3 species often reduces photosynthetic carbon gain. A different response is expected in C4 plants because they possess specialized anatomy and biochemistry which concentrates CO2 at the site of fixation. This modifies the relationship of photosynthesis (AN) with intracellular CO2 concentration (ci), such that photosynthesis is CO2 saturated and reductions in gs are unlikely to limit AN. To test this hypothesis, genetic strategies were investigated to reduce stomatal density in the C4 crop sorghum. Constitutive expression of a synthetic epidermal patterning factor (EPF) transgenic allele in sorghum led to reduced stomatal densities, reduced gs, reduced plant water use, and avoidance of stress during a period of water deprivation. In addition, moderate reduction in stomatal density did not increase stomatal limitation to AN. However, these positive outcomes were associated with negative pleiotropic effects on reproductive development and photosynthetic capacity. Avoiding pleiotropy by targeting expression of the transgene to specific tissues could provide a pathway to improved agronomic outcomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

pnnl-predictive-phenomics/csc052-gem

Genome-Scale Metabolic Model Continuous Validation with Memote for CarbStor Community Member Bacillus These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity.

Torres, Victor E.↗
DOE OSTI2024

pnnl-predictive-phenomics/csc031-gem

Genome-Scale Metabolic Model of CarbStor Community member Microbacterium (csc031) Continuous Validation with Memote These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity

McNaughton, Andrew [@PNNL]↗
DOE OSTI2024

pnnl-predictive-phenomics/csc009-gem

Genome-Scale Metabolic Model of CarbStore Community member Curtobacterium (csc009) Continuous Validation with Memote These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity

Lin, Tesia↗
DOE OSTI2024

pnnl-predictive-phenomics/csc040-gem

Genome-Scale Metabolic Model Continuous Validation with Memote for CarbStor Community Member Rhodococcus These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity.

McNaughton, Andrew [@PNNL]↗
DOE OSTI2024

pnnl-predictive-phenomics/csc043-gem

Genome-Scale Metabolic Model Continuous Validation with Memote for CarbStor Community Member Paenibacillus These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity.

Zucker, Jeremy [Pacific Northwest National Laborat↗
NASA NTRS2014

Data Fusion Tool for Spiral Bevel Gear Condition Indicator Data

Tests were performed on two spiral bevel gear sets in the NASA Glenn Spiral Bevel Gear Fatigue Test Rig to simulate the fielded failures of spiral bevel gears installed in a helicopter. Gear sets were tested until damage initiated and progressed on two or more gear or pinion teeth. During testing, gear health monitoring data was collected with two different health monitoring systems. Operational parameters were measured with a third data acquisition system. Tooth damage progression was documented with photographs taken at inspection intervals throughout the test. A software tool was developed for fusing the operational data and the vibration based gear condition indicator (CI) data collected from the two health monitoring systems. Results of this study illustrate the benefits of combining the data from all three systems to indicate progression of damage for spiral bevel gears. The tool also enabled evaluation of the effectiveness of each CI with respect to operational conditions and fault mode.

health monitoring↗