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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

A theoretical study of selected singlet and triplet states of CO molecule

The results of the configuration calculations of six singlet electronic states and one triplet electronic state of CO are presented. The potential energy curves, spectroscopic constants, and electron transition moments are calculated, along with electronic dipole moment functions for three states. The self consistent field and configuration calculations used to obtain the electronic wave functions are described. The theoretical results are found to be in good agreement with the experimental measurements, and in the case of the dipole moment function calculations, preferable to them.

Cooper, D. M.↗
NASA NTRS1992

Coupled analysis of independently modeled finite element subdomains

A new method for analyzing plate and shell structures with two or more independently modeled finite element subdomains is presented, assessed, and demonstrated. This method provides a means of coupling local and global models whose grid points do not coincide along their common interface. In general, the method provides a means of coupling structural components (e.g., wing and fuselage) which may have been modeled by different analysis. In both cases, the need for transition modeling, which is often tedious and complicated, is eliminated. The coupling is accomplished through an interface for which three formulations are considered and presented. These formulations are: collocation, least-squares, and hybrid variational. Several benchmark problems were analyzed and, based on the results, the hybrid variational formulation is identified as the preferred formulation in that it provides the most accurate solutions.

Aminpour, M. A.↗
NASA NTRS2001

Hysteresis and Wavenumber Vacillation in Unstable Baroclinic Flows

Hysteresis and wavenumber vacillation are studied numerically in a weakly stratified quasigeostrophic model. In general, the amplitude of the most unstable wave increases, as the flow becomes more unstable. When the wave becomes saturated, the next longer wave will grow at the expanse of the most unstable wave and becomes the dominant wave. However, once the longwave state is established, it may remain in that regime even as the instability is decreased beyond the threshold where it first developed, thus constituting a hysteresis loop. In a highly unstable case, the flow may not show a preference for any single wave. Instead, the dominant wave aperiodically varies among several long waves. This phenomenon is known as wavenumber vacillation. Hysteresis is further examined in terms of eddy heat flux. It is shown that total eddy heat flux increases as the flow becomes more unstable, but displays a sharp drop when transition to a longer wave occurs. However, in a longwave state, the heat flux always decreases with decreasing instability even pass the threshold when wave transition first occurs.

Chou, Shih-Hung↗
DOE OSTI2023

Highly tunable, inexpensive and easily fabricated magnetocaloric materials

A method is provided of making a magnetocaloric alloy composition comprising Ni, Co, Mn, and Ti, which preferably includes certain beneficial substitutional elements, by melting the composition and rapidly solidifying the melted composition at a cooling rate of at least 100 K/second (Kelvin/second) to improve a magnetocaloric property of the composition. The rapidly solidified composition can be heat treated to homogenize the composition and annealed to tune the magneto-structural transition for use in a regenerator.

Bez, Henrique Neves↗
NASA NTRS1987

Part-task vs. whole-task training on a supervisory control task

The efficacy of a part-task training for the psychomotor portion of a supervisory control simulation was compared to that of the whole-task training, using six subjects in each group, who were asked to perform a task as quickly as possible. Part-task training was provided with the cursor-control device prior to transition to the whole-task. The analysis of both the training and experimental trials demonstrated a significant performance advantage for the part-task group: the tasks were performed better and at higher speed. Although the subjects finally achieved the same level of performance in terms of score, the part-task method was preferable for economic reasons, since simple pretraining systems are significantly less expensive than the whole-task training systems.

Battiste, Vernol↗
DOE OSTI2022

Contrasting student and staff perceptions of preclinical‐to‐clinical transition at a Chilean dental school

Abstract Introduction Dental education is a challenging and demanding field of study as students are expected to acquire various competencies to fulfil their professional requirements after graduation. The objective of this study was to investigate and compare dental students' and clinical staff instructors' perceptions of the preclinical‐to‐clinical transition training at a Dental School in Santiago, Chile. Material and Methods Two questionnaires containing 11 quantitative and one qualitative item were developed to assess our year three, four and five ( n = 244) dental undergraduate students' challenges when they begin treating patients, and clinical staff ( n = 78) perceptions of the preparedness to treat patients of the same students. Both questionnaires were voluntarily and anonymously implemented eight weeks after the beginning of the 2019 academic year. Responses were analysed using a Chi‐squared test for each quantitative question, while qualitative comments were studied to form themes and dimensions. RESULTS A total of 234 (96%) students and 60 (77%) instructors completed their respective questionnaire. There were considerable variations between students in the different years of the programme, as well as between students and staff members. Students and instructors felt the former had enough knowledge to treat patients though it was difficult for them to apply it in clinical practice. Again, both believed they could communicate with patients, but third year students asked for more training on this. Regarding practical skills, fourth‐ and fifth‐year students felt prepared but not third year students, who preferred to work in pairs with senior students, a preference that was shared by the instructors. All student groups asked clinical staff to provide more frequent, constructive and consistent feedback and felt that the difference between simulation and clinical environments and the amount of clinical work to fulfil clinical requirements made them feel stressed. Another mentioned stressor was students' low self‐confidence when working with patients. Among the requested improvements, students requested better training on how the dental clinic works to save time. Conclusions Preclinical‐to‐clinical transition training presents several challenges. Some of the problems highlighted by both students and clinical staff members persisted with the transition after three, four and even five years of training, which needs to be addressed.

Tricio, Jorge↗
NASA NTRS2018

The Effects of Vegetative Type, Edges, Fire History, Rainfall and Management in Fire-Maintained Habitat

The combined effects of fire history, climate, and landscape features (e.g., edges) on habitat specialists need greater focus in fire ecology studies, which usually only emphasize characteristics of the most recent fire. Florida scrub-jays are an imperiled, territorial species that prefer medium (1.2-1.7 m) shrub heights, which are dynamic because of frequent fires. We measured short, medium, and tall habitat quality states annually within 10 ha grid cells (that represented potential territories) because fires and vegetative recovery cause annual variation in habitat quality. We used multistate models and model selection to test competing hypotheses about how transition probabilities vary between states as functions of environmental covariates. Covariates included vegetative type, edges (e.g., roads, forests), precipitation, openings (gaps between shrubs), mechanical cutting, and fire characteristics. Fire characteristics not only included an annual presence/absence of fire covariate, but also fire history covariates: time since the previous fire, the longest fire-free interval, and the number of repeated fires. Statistical models with support included many covariates for each transition probability, often including fire history, interactions and nonlinear relationships. Tall territories resulted from 28 years of fire suppression and habitat fragmentation that reduced the spread of fires across landscapes. Despite 35 years of habitat restoration and prescribed fires, half the territories remained tall suggesting a regime shift to a less desirable habitat condition. Edges reduced the effectiveness of fires in setting degraded scrub and flatwoods into earlier successional states making mechanical cutting an important tool to compliment frequent prescribed fires.

Breininger, David R.↗
NASA NTRS1995

Advanced Small Rocket Chambers. Option 3: 110 1Bf Ir-Re Rocket, Volume 1

This report describes the AJ10-221, a high performance Iridium-coated Rhenium (Ir-Re) 110 lbf (490N) welded rocket chamber with 286:1 area ratio nozzle. This engine was designed, built, and hot fired for over 6 hours on this program. It demonstrated an I(s) of 321.8 sec, which is 10 sec higher than conventional 110 lbf silicide coated Cb chambers now in use. The approach used in this portion of the program was to demonstrate the performance improvement that can be made by the elimination of fuel film cooling and the use of a high temperature (4000F) (2200C) iridium-coated rhenium (Ir-Re) rocket chamber. Detailed thermal, performance, mechanical, and dynamic design analyses of the full engine were conducted by Aerojet. Two Ir-Re chambers were built to the Aerojet design by Ultramet, using the chemical vapor deposition (CVD) process. Incorporation of a secondary mixing device or Boundary Layer Trip (BLT) within the combustion chamber (Aerojet Patents 4882904 and 4936091) results in improvement in flow uniformity, and a significant life and performance increase. The 110 lbf engine design was verified in bolt-up hardware tests at sea level and altitude. The effects of injector design on performance were studied. Two duplicate injectors were fabricated matching the preferred design and were demonstrated to be interchangeable in operation. One of these units was fabricated matching the preferred design and was demonstrated to be interchangeable in operation. One of these units was welded into a flight type thruster which was tested for an accumulated duration of 22,590 sec in 93 firings, one of which was a continuous burn of two hours. A design deficiency in the C-103 nozzle near the Re-Cb transition joint was discovered, studied and corrected design has been prepared. Workhardening studies have been conducted to investigate methods for increasing the low yield strength of the Re in the annealed conditions. An advanced 490N high performance engine has been demonstrated which, when proven to be capable of withstanding launch vibration, is ready for flight qualification.

Jassowski, Donald M.↗
NASA NTRS1995

Advanced small rocket chambers. Option 3: 110 1bf Ir-Re rocket, volume 2

This is the second part of a two-part report that describes the AJ10-221, a high performance iridium-coated rhenium (Ir-Re) 110 lbf (490N) welded rocket chamber with 286:1 area ratio nozzle. This engine was designed, built, and hot fired for over 6 hours on this program. It demonstrated an I(s) of 321.8 sec, which is 10 sec higher than conventional 110 lbf silicide coated Cb chambers now in use. The approach used in this portion of the program was to demonstrate the performance improvement that can be made by the elimination of fuel film cooling and the use of a high temperature (4000 F) (2200 C) iridium-coated rhenium (Ir-Re) rocket chamber. Detailed thermal, performance, mechanical, and dynamic design analyses of the full engine were conducted by Aerojet. Two Ir-Re chambers were built to the Aerojet design by Ultramet, using the chemical vapor deposition (CVD) process. Incorporation of a secondary mixing device or Boundary Layer Trip (BLT) within the combustion chamber (Aerojet Patents 4882904 and 4936091) results in improvement in flow uniformity, and a significant life and performance increase. The 110 lbf engine design was verified in bolt-up hardware tests at sea level and altitude. The effects of injector design on performance were studied. Two duplicate injectors were fabricated matching the preferred design and were demonstrated to be interchangeable in operation. One of these units were welded into a flight type thruster which was tested for an accumulated duration of 22,590 sec in 93 firings, one of which was a continuous burn of two hours. A design deficiency in the C-103 nozzle near the Re-Cb transition joint was discovered, studied and corrected design has been prepared. Workhardening studies have been conducted to investigate methods for increasing the low yield strength of the Re in the annealed conditions. An advanced 490N high performance engine has been demonstrated which, when proven to be capable of withstanding launch vibration, is ready for flight qualification.

Jassowski, Donald M.↗
DOE OSTI2024

The Economics of Power System Transitions

Electricity generated by fossil fuels is dispatchable, meaning that generators can be turned on when needed. By contrast, renewable energy tends to be intermittent because of the variability of natural sources such as wind and sunlight. New approaches are needed to solve the challenges to electricity systems posed by the growing share of variable renewable energy (VRE) in these systems. Specifically, how should the physical power system and markets for electricity be structured to deliver electricity at low cost and reflect consumers’ preferences for reliability? Current power systems have largely achieved these two goals through a competitive market for generation based on marginal cost pricing and through mandated overcapacity to ensure 100 percent reliability to consumers. Decarbonization-induced increases in the share of generation from nondispatchable VRE create operational challenges: ensuring 100 percent reliability in a VRE-dominated system will be costly and inefficient. Preferences for reliability are heterogeneous, as some consumers will insist on 100 percent reliable energy, whereas others may be willing to forgo reliability for lower cost. In this article, we discuss ways to design a power system and electricity market that can address this inefficiency.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Mechanistic Insights into the Demethylation of Lignin‐Derived Structures Using Protic Ionic Liquids: A Density Functional Theory Study

Lignin valorization is restricted by the stability of its methoxy groups, creating a critical need for efficient demethylation strategies. Here, in this study, density functional theory (DFT) is employed to dissect the mechanistic pathways of demethylation in lignin model compounds, guaiacol and syringol, using protic ionic liquids (PILs) that act as both solvent and catalyst. Conductor‐like Screening Model for Real Solvents (COSMO‐RS) analysis identifies monoethanolammonium acetate ([MEOA][Ace]) as the most promising medium, attributed to its strong hydrogen bonding network and solvation ability. By integrating implicit and explicit solvation models, it is revealed that an acid‐catalyzed hydrolytic mechanism governs demethylation, with PILs stabilizing crucial transition states and intermediates. Complementary electronic structure evaluations, including highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO‐LUMO) gap analysis, charge distribution, and electrostatic potential mapping, demonstrate how PILs lower energetic barriers and enhance reactivity. To simulate realistic environments, this study is extended to lignin dimer complexes with varying water content, uncovering how water‐bridged solvation reverses demethylation preference from guaiacyl to syringyl units. This mechanistic shift aligns with experimental observations showing faster S‐unit reactivity in hydrated systems. Together, these findings provide atomic‐level insight into lignin demethylation dynamics and highlight how tuning acid concentration in PILs can accelerate kinetics, enabling a rational pathway toward next‐generation biomass conversion technologies.

COSMO-RS↗
DOE OSTI2021

CHARGED POINT DEFECTS AND DEFECT COMPLEXES IN PHOSPHORENE AND STRUCTURAL PREDICTION OF TAU-11, A DENSITY FUNCTIONAL THEORY APPROACH

With the advent of powerful computers, first principle calculations have become a robust and reliable tool to complement experiments in the study of materials. First principle calculations such as density functional theory can be used to guide experiments to save time and effort when it comes to new and advanced materials discovery. Study of charge defects in materials and crystal structure prediction are such areas in which density functional theory calculations facilitate the prediction of defect formation energy, charge transition levels and elemental site occupations. Experimentally, studying charge defects requires inferring results from various techniques. Likewise, determining site occupancies for similar elements using experimental techniques is challenging and sometimes impossible. In this work, we study the charged intrinsic and extrinsic defects and defect complexes in phosphorene and determine the site occupancies of Al, Fe and Si in the τ11 phase using density functional theory. In the defect work, we calculate the defect formation energy, charge transition level, binding energies and Stokes shift for vacancy, dopant substitution and dopant-vacancy defect complexes in phosphorene. We found that vacancy defect in phosphorene becomes negatively charged in n-type doping and may passivate the dopants and reduce carrier concentration and mobility. For non-metal dopants in phosphorene, we predict that O, S and Si prefer to form dopant-vacancy complexes removing the vacancy defect states from the band gap. Mn dopant-vacancy defect complex exhibits possibility of switching between two magnetic spin states. Lastly, using density functional theory, we complement the results from neutron powder diffraction to determine the site occupancies of Al and Si in τ11 phase which was used to determine the alloying element to develop a high temperature and low density alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Preferential hole defect formation in monolayer W Se 2 by electron-beam irradiation

Monolayer transition-metal dichalcogenides (TMDCs) have been extensively studied due to their wide range of physical properties and applications. It has been demonstrated that the electron beam in a transmission electron microscope (TEM) or scanning TEM (STEM) generates chalcogen vacancies that agglomerate into dispersed linelike or holelike defects. Here we employ a STEM electron beam and demonstrate that, in WSe 2 , beam-induced chalcogen vacancies initially form certain dispersed multivacancy structures, as seen in TMDCs in prior work. However, with suitable control of the STEM focused electron beam, these multivacancies gradually evolve into a dense network of ten-, 12-, 14-, and 16-member ring round holes, whereas the same process leads predominantly to chalcogen-vacancy line defects in other trigonal-prismatic TMDCs. Density functional theory calculations find that the underlying atomic-scale processes lead preferentially to defect structures that lower the total energy so that we are able to track the formation of the observed multivacancy complexes, which then lead to the formation of dense large round holes in WSe 2 . The same processes in WS 2 , however, are energetically unfavorable, while linear multivacancy defects are preferred, as observed. The demonstrated control of the formation of unique high-density round holes in WSe 2 has potential for applications such as atomic and molecular sieving.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Energy-efficient multimodal mobility networks in transportation digital twins: Strategies and optimization

The study proposes a comprehensive Transportation Mobility (TransitMo) framework covering conceptual design, model formulation, optimization, simulation, and impact analysis of the transportation mobility system. TransitMo is composed of a transportation digital twin developed in Simulation of Urban MObility (SUMO) and an Intelligent Traffic Management and Control Center (ITMCC) that identifies the best ways to improve the movement of people within urban areas using various modes of transportation. This study encompasses advanced modeling techniques, algorithms, and strategic testing to optimize energy efficiency and mobility in a multimodal shared mobility network. TransitMo’s practical applications are exemplified through a city-scaled simulation network in Chattanooga, TN, employing demographic data to analyze historical traffic patterns and forecast future demands. Central to this methodology are three models: the User Preference Model (UP), the Energy Consumption Model (EC), and the System Optimization Model (SO). These models work in concert to iteratively devise the optimal travel incentives and minimize the total system cost in a real-time manner. In conclusion, test results verified that the proposed adaptive incentive program and optimized bus scheduling can improve network performance by increasing public transit ridership.

42 ENGINEERING↗
DOE OSTI2026

Quantum fluctuations in dense plasma simulations

Molecular dynamics (MD) simulations are a powerful tool for modeling warm and hot dense matter. Density functional theory (DFT) MD simulations are often preferred in dense plasmas in order to accurately model quantum electronic structure. However, DFT-MD simulations neglect interaction effects due to fluctuations in excited states. In this work, we present an MD approach that uses excited state method pseudoatoms to run dense plasma simulations with many different core-electron configurations at classical MD speeds. We also allow for transitions between different configurations in our simulations and find that these fluctuations are especially important for highly excited states. Our results suggest that finite configuration lifetimes that are comparable to the inverse ion plasma frequency need to be accounted for in order to accurately model ion distributions in dense plasma simulations. We also demonstrate that excited state fluctuations have a direct impact on ion plasma microfields, generate different plasma microfields for different excitation levels, and thereby induce absorption–emission line shape asymmetries even in steady-state plasmas.

36 MATERIALS SCIENCE↗
NASA NTRS2022

The Visual Survey Group: A Decade of Hunting Exoplanets and Unusual Stellar Events with Space-based Telescopes

This article presents the history of the Visual Survey Group (VSG)—a Professional-Amateur (Pro-Am) collaboration within the field of astronomy working on data from several space missions (Kepler, K2 and Transiting Exoplanet Survey Satellite). This paper covers the formation of the VSG, its survey-methods including the most common tools used and its discoveries made over the past decade. So far, the group has visually surveyed nearly 10 million light curves and authored 69 peer-reviewed papers which mainly focus on exoplanets and discoveries involving multistellar systems. The preferred manual search-method carried out by the VSG has revealed its strength by detecting numerous objects which were overlooked or discarded by automated search programs, uncovering some of the most rare stars in our galaxy, and leading to several serendipitous discoveries of unprecedented astrophysical phenomena. The main purpose of the VSG is to assist in the exploration of our local universe, and we therefore advocate continued crowd-sourced examination of time-domain data sets, and invite other research teams to reach out in order to establish collaborating projects.

Martti H Kristiansen↗
NASA NTRS2023

High Altitude Platform System (HAPS) Communication Support for Wildland Firefighting

High Altitude Platform Systems (HAPS) are emerging aircraft and balloon-type technology that can host payloads and provide services from the stratosphere. One potential HAPS use case is to provide wireless communication services for mobile devices, such as LTE, to wildland firefighters who often operate in locations without terrestrial wireless communications coverage. In this research we analyze historical wildland fire data to provide estimates of the annual number of HAPS required to support a fire season. We apply agglomerative clustering to group historical daily satellite-based fire observations where each cluster is analogous to a required HAPS vehicle. Our lower and upper bound estimates span a range of years, communication payload footprints, the minimum days of clusters prior to launch, and categories of fires. Additionally, we consider a case where HAPS vehicles can be transferred between fires after the initial fire has dissipated. In our specific case study from 2022 “Significant” fires (greater than 40,000 acres), we approximate that either 8 balloon HAPS vehicles without considering overprovisioning for station-keeping limitations or 23 fixed-wing aircraft would be required. Overprovisioning can scale the estimate for balloon vehicles based on reader preference, and for reference, Google Loon overprovisioned by 5-10x. Furthermore, in the case where budgets are constrained and not all of the estimated HAPS vehicles can be acquired, we provide operational insight on where to deploy HAPS vehicles. Generally, in the Spring months we see that HAPS vehicles are needed in the south and southeast of the US which transitions to the north and west as the fire season progresses.

Aaron J. Burns↗
DOE OSTI2024

Defect Properties, Anion Ordering, and Photochromic Mechanism in Yttrium Oxyhydride

Yttrium oxyhydride (YHO) undergoes a reversible photochromic transition when exposed to ultraviolet light. However, the mechanism for this transformation is not fully understood, and the structure and precise chemical composition of YHO remain under debate. Here, we use first-principles density functional theory calculations with a hybrid functional to study the structure, chemical stability, and point defect properties of YHO. As experiments have shown, we find that YHO prefers a cubic structure, with H and O anions present in equal concentrations and located on tetrahedral sites. Stoichiometric and ordered YHO is chemically stable, but it has a wide band gap of 5.01 eV, considerably larger than that measured in experiments (2.4–3.8 eV). On the other hand, Y4H10O has a smaller band gap of 2.97 eV and also has a region of chemical stability; thus, the actual material may include some fraction of this H-rich structure. The defect chemistry of YHO is dominated by anionic antisite species (H O and O H ), with hydrogen interstitials (H i ) and vacancies (V H ) also present in reasonably high concentrations. We show that antisite disorder lowers the band gap relative to the perfectly ordered structure, bringing the magnitude of the gap into closer agreement with experiment. Based on our calculations of defect migration and the positions of defect states relative to the band edges, we link the onset of photochromic behavior to the reaction H O – → V O 0 + H i – , which follows photoexcitation of a H O + defect. H i – can subsequently migrate away and be trapped by additional H O + defects, contributing to the persistence of the reaction, while the resultant oxygen vacancy, V O 0 , introduces an occupied defect state that leads to optical absorption at visible wavelengths. Our results can explain reported discrepancies between experimental and computational results for YHO, and they allow us to propose specific atomic-scale processes that can lead to photochromism. In conclusion, understanding these mechanisms is key for unlocking YHO’s application in devices ranging from smart windows and optoelectronics to electrochemical synapses for neural networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗