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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evaluating MPI resource usage summary statistics

The Message Passing Interface (MPI) remains the dominant programming model for scientific applications running on today’s high-performance computing (HPC) systems. This dominance stems from MPI’s powerful semantics for inter-process communication that has enabled scientists to write applications for simulating important physical phenomena. MPI does not, however, specify how messages and synchronization should be carried out. Those details are typically dependent on low-level architecture details and the message characteristics of the application. Therefore, analyzing an application’s MPI resource usage is critical to tuning MPI’s performance on a particular platform. The result of this analysis is typically a discussion of the mean message sizes, queue search lengths and message arrival times for a workload or set of workloads. While a discussion of the arithmetic mean in MPI resource usage might be the most intuitive summary statistic, it is not always the most accurate in terms of representing the underlying data. In this paper, we analyze MPI resource usage for a number of key MPI workloads using an existing MPI trace collector and discrete-event simulator. Our analysis demonstrates that the average, while easy and efficient to calculate, is a useful metric for characterizing latency and bandwidth measurements, but may not be a good representation of application message sizes, match list search depths, or MPI inter-operation times. Additionally, we show that the median and mode are superior choices in many cases. We also observe that the arithmetic mean is not the best representation of central tendency for data that are drawn from distributions that are multi-modal or have heavy tails. Furthermore, the results and analysis of our work provide valuable guidance on how we, as a community, should discuss and analyze MPI resource usage data for scientific applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Toward Complete Characterization: Prospects for Directly Imaging Transiting Exoplanets

High-contrast direct imaging of exoplanets can provide many important observables, including measurements of the orbit, spectra that probe the lower layers of the atmosphere, and phase variations of the planet, but cannot directly measure planet radius or mass. Our future understanding of directly imaged exoplanets will therefore rely on extrapolated models of planetary atmospheres and bulk composition, which need robust calibration. We estimate the population of extrasolar planets that could serve as calibrators for these models. Critically, this population of “standard planets” must be accessible to both direct imaging and the transit method, allowing for radius measurement. We show that the search volume of a direct imaging mission eventually overcomes the transit probability falloff with semimajor axis, so that as long as cold planets are not exceedingly rare, the population of transiting planets and directly imageable planets overlaps. Using current extrapolations of Kepler occurrence rates, we estimate that ∼8 standard planets could be characterized shortward of 800 nm with an ambitious future direct imaging mission like LUVOIR-A and several dozen could be detected at the V band. We show the design space that would expand the sample size and discuss the extent to which ground- and space-based surveys could detect this small but crucial population of planets.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

In Situ Resource Utilization Technologies for Enhancing and Expanding Mars Scientific and Exploration Missions

The primary objectives of the Mars exploration program are to collect data for planetary science in a quest to answer questions related to Origins, to search for evidence of extinct and extant life, and to expand the human presence in the solar system. The public and political engagement that is critical for support of a Mars exploration program is based on all of these objectives. In order to retain and to build public and political support, it is important for NASA to have an integrated Mars exploration plan, not separate robotic and human plans that exist in parallel or in sequence. The resolutions stemming from the current architectural review and prioritization of payloads may be pivotal in determining whether NASA will have such a unified plan and retain public support. There are several potential scientific and technological links between the robotic-only missions that have been flown and planned to date, and the combined robotic and human missions that will come in the future. Taking advantage of and leveraging those links are central to the idea of a unified Mars exploration plan. One such link is in situ resource utilization (ISRU) as an enabling technology to provide consumables such as fuels, oxygen, sweep and utility gases from the Mars atmosphere.

Sridhar, K. R.↗
NASA NTRS2000

ISRU Technologies for Mars Life Support

The primary objectives of the Mars Exploration program are to collect data for planetary science in a quest to answer questions related to Origins, to search for evidence of extinct and extant life, and to expand the human presence in the solar system. The public and political engagement that is critical for support of a Mars exploration program is based on all of these objectives. In order to retain and to build public and political support, it is important for NASA to have an integrated Mars exploration plan, not separate robotic and human plans that exist in parallel or in sequence. The resolution stemming from the current architectural review and prioritization of payloads may be pivotal in determining whether NASA will have such a unified plan and retain public support. There are several potential scientific and technological links between the robotic-only missions that have been flown and planned to date, and the robotic + human missions that will come in the future. Taking advantage of and leveraging those links are central to the idea of a unified Mars exploration plan. One such link is in situ resource utilization (ISRU) as an enabling technology to provide consumables such as fuels, oxygen, sweep and utility gases from the Mars atmosphere. ISRU for propellant production and for generation of life support consumables is a key element of human exploration mission plans because of the tremendous savings that can be realized in terms of launch costs and reduction in overall risk to the mission. The Human Exploration and Development of Space (HEDS) Enterprise has supported ISRU technology development for several years, and is funding the MIP and PROMISE payloads that will serve as the first demonstrations of ISRU technology for Mars. In our discussion and presentation at the workshop, we will highlight how the PROMISE ISRU experiment that has been selected by HEDS for a future Mars flight opportunity can extend and enhance the science experiments on board.

Finn, John E.↗
NASA NTRS2007

Subcritical Water Extraction of Amino Acids from Atacama Desert Soils

Amino acids are considered organic molecular indicators in the search for extant and extinct life in the Solar System. Extraction of these molecules from a particulate solid matrix, such as Martian regolith, will be critical to their in situ detection and analysis. The goals of this study were to optimize a laboratory amino acid extraction protocol by quantitatively measuring the yields of extracted amino acids as a function of liquid water temperature and sample extraction time and to compare the results to the standard HCl vapor- phase hydrolysis yields for the same soil samples. Soil samples from the Yungay region of the Atacama Desert ( Martian regolith analog) were collected during a field study in the summer of 2005. The amino acids ( alanine, aspartic acid, glutamic acid, glycine, serine, and valine) chosen for analysis were present in the samples at concentrations of 1 - 70 parts- per- billion. Subcritical water extraction efficiency was examined over the temperature range of 30 - 325 degrees C, at pressures of 17.2 or 20.0 MPa, and for water- sample contact equilibration times of 0 - 30 min. None of the amino acids were extracted in detectable amounts at 30 degrees C ( at 17.2 MPa), suggesting that amino acids are too strongly bound by the soil matrix to be extracted at such a low temperature. Between 150 degrees C and 250 degrees C ( at 17.2 MPa), the extraction efficiencies of glycine, alanine, and valine were observed to increase with increasing water temperature, consistent with higher solubility at higher temperatures, perhaps due to the decreasing dielectric constant of water. Amino acids were not detected in extracts collected at 325 degrees C ( at 20.0 MPa), probably due to amino acid decomposition at this temperature. The optimal subcritical water extraction conditions for these amino acids from Atacama Desert soils were achieved at 200 degrees C, 17.2 MPa, and a water- sample contact equilibration time of 10 min.

biomarkers↗
NASA NTRS2011

Stratway: A Modular Approach to Strategic Conflict Resolution

In this paper we introduce Stratway, a modular approach to finding long-term strategic resolutions to conflicts between aircraft. The modular approach provides both advantages and disadvantages. Our primary concern is to investigate the implications on the verification of safety-critical properties of a strategic resolution algorithm. By partitioning the problem into verifiable modules much stronger verification claims can be established. Since strategic resolution involves searching for solutions over an enormous state space, Stratway, like most similar algorithms, searches these spaces by applying heuristics, which present especially difficult verification challenges. An advantage of a modular approach is that it makes a clear distinction between the resolution function and the trajectory generation function. This allows the resolution computation to be independent of any particular vehicle. The Stratway algorithm was developed in both Java and C++ and is available through a open source license. Additionally there is a visualization application that is helpful when analyzing and quickly creating conflict scenarios.

Hagen, George E.↗
NASA NTRS2020

Toward Complete Characterization: Prospects for Directly Imaging Transiting Exoplanets

High-contrast direct imaging of exoplanets can provide many important observables, including measurements of the orbit, spectra that probe the lower layers of the atmosphere, and phase variations of the planet, but cannot directly measure planet radius or mass. Our future understanding of directly imaged exoplanets will therefore rely on extrapolated models of planetary atmospheres and bulk composition, which need robust calibration. We estimate the population of extrasolar planets that could serve as calibrators for these models. Critically, this population of "standard planets" must be accessible to both direct imaging and the transit method, allowing for radius measurement. We show that the search volume of a direct imaging mission eventually overcomes the transit probability falloff with semimajor axis, so that as long as cold planets are not exceedingly rare, the population of transiting planets and directly imageable planets overlaps. Using current extrapolations of Kepler occurrence rates, we estimate that ~8 standard planets could be characterized shortward of 800 nm with an ambitious future direct imaging mission like LUVOIR-A and several dozen could be detected at the V band. We show the design space that would expand the sample size and discuss the extent to which ground- and space-based surveys could detect this small but crucial population of planets.

Christopher C. Stark↗
NASA NTRS2014

Sentiment of Search: KM and IT for User Expectations

User perceived value is the number one indicator of a successful implementation of KM and IT collaborations. The system known as "Search" requires more strategy and workflow that a mere data dump or ungoverned infrastructure can provide. Monitoring of user sentiment can be a driver for providing objective measures of success and justifying changes to the user interface. The dynamic nature of information technology makes traditional usability metrics difficult to identify, yet easy to argue against. There is little disagreement, however, on the criticality of adapting to user needs and expectations. The Systems Usability Scale (SUS), developed by John Brook in 1986 has become an industry standard for usability engineering. The first phase of a modified SUS, polls the sentiment of representative users of the JSC Search system. This information can be used to correlate user determined value with types of information sought and how the system is (or is not) meeting expectations. Sentiment analysis by way of the SUS assists an organization in identification and prioritization of the KM and IT variables impacting user perceived value. A secondary, user group focused analysis is the topic of additional work that demonstrates the impact of specific changes dictated by user sentiment.

Berndt, Sarah Ann↗
DOE OSTI2025

Planar Defect Layers Template a High-Pressure InBi Polymorph

The short- and long-range order of III–V materials under high pressure has long been the subject of debate, with advancements in structural characterization leading to significant revisions to the accepted structural models. Despite these revisions, previous high-pressure structural assignments in the In–Bi system include the site-disordered β-Sn structure type, a structure type demonstrated to be nonexistent in analogous III–V systems. While X-ray diffraction is consistent with site disordering in InBi at high pressure, cluster expansion calculations indicate that disordering requires temperatures above 3000 K. Here, we propose InBi as a model material for studying unique high-pressure planar defects due to its highly anisotropic stress-dependent properties and structure. Specifically, we identify two sets of planar defects that mimic the diffraction pattern of a site disordered β-Sn structure type and are compatible with the calculated disorder barrier. We derive these defects by symmetry relations over crystallographic transitions. Density functional theory calculations of the proposed defects suggest that these defects are stabilized by diminishing interlayer separations with pressure. Further, we find that one of the proposed defects closely resembles a bulk high-pressure phase of InBi, InBi-ϵ, and we assert that the proposed defects order upon heating, acting as a template for InBi-ϵ growth. The proposed defects and their electronic structure provide a basis for the trend of superconducting critical temperature with increasing pressure. These methods for identifying defects are generalizable to other materials with reports of site disorder at high pressure, prompting a broader search for related high-pressure defects.

36 MATERIALS SCIENCE↗
NASA NTRS1995

A novel approach to increasing cocaine detection confidence utilizing ion mobility spectrometry

When a positive detection of a narcotic occurs during the search of a vessel, a decision has to be made whether further intensive search is warranted. In terms of unwarranted delays of vessels and possible property damage, the accuracy of the analytical determination is very important. Analytical accuracy becomes critical when the data may be used in court actions as evidence. For this purpose, the U.S. Coast Guard has been investigating several confirmatory ion mobility spectrometry (IMS) field methods for the detection and identification of cocaine. This paper presents the findings of our investigations on the use of catalytic pyrolysis and base hydrolysis as confirmatory methods. The catalytic effects of various metals on the pyrolysis reaction are reported. In addition, the effects of several different ion mobility spectrometer sample transfer mediums and varying laboratory conditions on the base hydrolysis of the cocaine molecule are also be reported.

Jadamec, J. Richard↗
NASA NTRS1997

Effects of Space Flight on Rodent Tissues

As the inevitable expression of mankind's search for knowledge continues into space, the potential acute and long-term effects of space flight on human health must be fully appreciated. Despite its critical role relatively little is known regarding the effects of the space environment on the ocular system. Our proposed studies were aimed at determining whether or not space flight causes discernible disruption of the genomic integrity, cell kinetics, cytoarchitecture and other cytological parameters in the eye. Because of its defined and singular biology our main focus was on the lens and possible changes associated with its primary pathology, cataract. We also hoped to explore the possible effect of space flight on the preferred orientation of dividing cells in the perilimbal region of conjunctiva and cornea.

Worgul, Basil V.↗
NASA NTRS1998

The Dependence of Signal-To-Noise Ratio (S/N) Between Star Brightness and Background on the Filter Used in Images Taken by the Vulcan Photometric Planet Search Camera

The Vulcan Photometric Planet Search is the ground-based counterpart of Kepler Mission Proposal. The Kepler Proposal calls for the launch of telescope to look intently at a small patch of sky for four year. The mission is designed to look for extra-solar planets that transit sun-like stars. The Kepler Mission should be able to detect Earth-size planets. This goal requires an instrument and software capable of detecting photometric changes of several parts per hundred thousand in the flux of a star. The goal also requires the continuous monitoring of about a hundred thousand stars. The Kepler Mission is a NASA Discovery Class proposal similar in cost to the Lunar Prospector. The Vulcan Search is also a NASA project but based at Lick Observatory. A small wide-field telescope monitors various star fields successively during the year. Dozens of images, each containing tens of thousands of stars, are taken any night that weather permits. The images are then monitored for photometric changes of the order of one part in a thousand. These changes would reveal the transit of an inner-orbit Jupiter-size planet similar to those discovered recently in spectroscopic searches. In order to achieve a one part in one thousand photometric precision even the choice of a filter used in taking an exposure can be critical. The ultimate purpose of an filter is to increase the signal-to-noise ratio (S/N) of one's observation. Ideally, filters reduce the sky glow cause by street lights and, thereby, make the star images more distinct. The higher the S/N, the higher is the chance to observe a transit signal that indicates the presence of a new planet. It is, therefore, important to select the filter that maximizes the S/N.

Mena-Werth, Jose↗
NASA NTRS2016

EVA Wiki - Transforming Knowledge Management for EVA Flight Controllers and Instructors

The EVA Wiki was recently implemented as the primary knowledge database to retain critical knowledge and skills in the EVA Operations group at NASA's Johnson Space Center by ensuring that information is recorded in a common, easy to search repository. Prior to the EVA Wiki, information required for EVA flight controllers and instructors was scattered across different sources, including multiple file share directories, SharePoint, individual computers, and paper archives. Many documents were outdated, and data was often difficult to find and distribute. In 2011, a team recognized that these knowledge management problems could be solved by creating an EVA Wiki using MediaWiki, a free and open-source software developed by the Wikimedia Foundation. The EVA Wiki developed into an EVA-specific Wikipedia on an internal NASA server. While the technical implementation of the wiki had many challenges, one of the biggest hurdles came from a cultural shift. Like many enterprise organizations, the EVA Operations group was accustomed to hierarchical data structures and individually-owned documents. Instead of sorting files into various folders, the wiki searches content. Rather than having a single document owner, the wiki harmonized the efforts of many contributors and established an automated revision controlled system. As the group adapted to the wiki, the usefulness of this single portal for information became apparent. It transformed into a useful data mining tool for EVA flight controllers and instructors, as well as hundreds of others that support the EVA. Program managers, engineers, astronauts, flight directors, and flight controllers in differing disciplines now have an easier-to-use, searchable system to find EVA data. This paper presents the benefits the EVA Wiki has brought to NASA's EVA community, as well as the cultural challenges it had to overcome.

Johnston, Stephanie S.↗
NASA NTRS2016

EVA Wiki - Transforming Knowledge Management for EVA Flight Controllers and Instructors

The EVA Wiki was recently implemented as the primary knowledge database to retain critical knowledge and skills in the EVA Operations group at NASA's Johnson Space Center by ensuring that information is recorded in a common, easy to search repository. Prior to the EVA Wiki, information required for EVA flight controllers and instructors was scattered across different sources, including multiple file share directories, SharePoint, individual computers, and paper archives. Many documents were outdated, and data was often difficult to find and distribute. In 2011, a team recognized that these knowledge management problems could be solved by creating an EVA Wiki using MediaWiki, a free and open-source software developed by the Wikimedia Foundation. The EVA Wiki developed into an EVA-specific Wikipedia on an internal NASA server. While the technical implementation of the wiki had many challenges, one of the biggest hurdles came from a cultural shift. Like many enterprise organizations, the EVA Operations group was accustomed to hierarchical data structures and individually-owned documents. Instead of sorting files into various folders, the wiki searches content. Rather than having a single document owner, the wiki harmonized the efforts of many contributors and established an automated revision controlled system. As the group adapted to the wiki, the usefulness of this single portal for information became apparent. It transformed into a useful data mining tool for EVA flight controllers and instructors, as well as hundreds of others that support EVA. Program managers, engineers, astronauts, flight directors, and flight controllers in differing disciplines now have an easier-to-use, searchable system to find EVA data. This paper presents the benefits the EVA Wiki has brought to NASA's EVA community, as well as the cultural challenges it had to overcome.

Johnston, Stephanie S.↗
NASA NTRS2017

What Would Constitute Evidence for Life on Icy Moons?

For the first time since Viking, NASA is considering missions that would include life detection as a primary objective, making it critical to develop and evaluate a diverse set of strategies for seeking evidence of life. The central question is: what should be the target of our search that, if found, would constitute a near-certain evidence for life? Since life on icy moons might be quite different from terrestrial life, we should concentrate on features of biological systems that are considered universal and are unlikely to emerge through abiotic means.

Icy Moons↗
DOE OSTI2023

A Multi-Objective Bayesian Optimized Human Assessed Multi-Target Generated Spectral Recommender System for Rapid Pareto Discoveries of Material Properties

Optimization for different tasks like material characterization, synthesis, and functional properties for desired applications over multi-dimensional control parameter and function spaces need a rapid strategic search through active learning. However, in all cases prior to optimization, the target material properties are assumed known and fixed, which mostly deviates from real-world scenarios in material synthesis. This can be critical for running expensive experiments on new materials, when the experimental results are fuzzy for any scientific outcomes due to improper target setting, ultimately wasting time and cost. The failure rate and cost are even higher over exploring on multi-target space, where we want to learn the pareto among multiple properties, to jointly optimize during material synthesis for desired applications. To address the challenge, here we introduce the human-operator attempt flexibility in the active learning based automated experiment framework, with generating multiple human assessed targets through a voting-based recommender system during real-time microscope measurements over the large material image space, sequentially learn/update multiple desired targets through a weighting system, and adaptively search in multiple material properties functional space for non-dominated pareto discoveries to maximize the custom structural similarity based acquisition function. We term this a multi-objective Bayesian optimized human assessed multi-target generated spectral recommender systems (MOBO-HAM-SRS). The approach has been demonstrated to peizoresponse force spectroscopy of a ferroelectric thin film, exploring with different kernels and acquisition functions. This work shows an advancement towards human-AI collaborated automated experiments, steering optimization trajectories through human overpowering AI at the early stage when uncertainty is high and AI overpowering human at the later stage with rapid exploration towards optimal goal, following human-assessed multiple targets properties.

Biswas, Arpan↗
DOE OSTI2023

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

Exploring mesoscopic physical phenomena has always been a challenge for brute-force all-atom molecular dynamics simulations. Although recent advances in computing hardware have improved the accessible length scales, reaching mesoscopic timescales is still a significant bottleneck. Coarse-graining of all-atom models allows robust investigation of mesoscale physics with a reduced spatial and temporal resolution but preserves desired structural features of molecules, unlike continuum-based methods. Here, we present a hybrid bond-order coarse-grained forcefield (HyCG) for modeling mesoscale aggregation phenomena in liquid–liquid mixtures. The intuitive hybrid functional form of the potential offers interpretability to our model, unlike many machine learning based interatomic potentials. We parameterize the potential with the continuous action Monte Carlo Tree Search (cMCTS) algorithm, a reinforcement learning (RL) based global optimizing scheme, using training data from all-atom simulations. The resulting RL-HyCG correctly describes mesoscale critical fluctuations in binary liquid–liquid extraction systems. cMCTS, the RL algorithm, accurately captures the mean behavior of various geometrical properties of the molecule of interest, which were excluded from the training set. The developed potential model along with the RL-based training workflow could be applied to explore a variety of other mesoscale physical phenomena that are typically inaccessible to all-atom molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗