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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Valence-quark distribution functions in the kaon and pion

We describe expressions for pion and kaon dressed-quark distribution functions that incorporate contributions from gluons which bind quarks into these mesons and hence overcome a flaw of the commonly used handbag approximation. The distributions therewith obtained are purely valence in character, ensuring that dressed quarks carry all the meson’s momentum at a characteristic hadronic scale and vanish as ( 1 - x ) 2 when Bjorken- x → 1 . Comparing such distributions within the pion and kaon, it is apparent that the size of S U ( 3 ) -flavor symmetry breaking in meson parton distribution functions is modulated by the flavor dependence of dynamical chiral symmetry breaking. Corrections to these leading-order formulas may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea quarks. Working with available empirical information, we build an algebraic framework that is capable of expressing the principal impact of both classes of corrections. This enables a realistic comparison with experiment which allows us to identify and highlight basic features of measurable pion and kaon valence-quark distributions. We find that whereas roughly two thirds of the pion’s light-front momentum is carried by valence dressed quarks at a characteristic hadronic scale; this fraction rises to 95% in the kaon; evolving distributions with these features to a scale typical of available Drell-Yan data produces a kaon-to-pion ratio of u -quark distributions that is in agreement with the single existing data set, and predicts a u -quark distribution within the pion that agrees with a modern reappraisal of π N Drell-Yan data. Precise new data are essential in order to validate this reappraisal and because a single modest-quality measurement of the kaon-to-pion ratio cannot be considered definitive.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Electronic Structure-Based Discovery of Hybrid Photovoltaic Materials on Next-Generation HPC Platforms

Organic and hybrid organic-inorganic materials other significant opportunities for applications in photovoltaics (PV) and other semiconductor applications. The versatility of organic synthesis affords broad flexibility in terms of fine-tuning the properties of the molecular components. For purely organic materials, the interfaces to inorganic electrodes are a key component that determines the efficiency of eventual devices. In organic-inorganic hybrid materials, atomic-scale inorganic components are integrated with the organic functionality to form tightly integrated, crystalline semiconductor materials with potentially entirely new electronic and carrier transport characteristics. In either organic-inorganic interfaces or hybrid materials, the key properties are governed by the details of the atomic structure, which is virtually impossible to foresee based on empirical criteria. Predictive simulations of the structure and electronic properties of such materials or interfaces would thus greatly enhance our ability to identify the most promising organic-inorganic combinations faster, reducing the need for time consuming experimental synthesis attempts while navigating a complex materials space.

14 SOLAR ENERGY↗
DOE OSTI2022

Gaussian approximation potential for amorphous Si : H

Hydrogenation of amorphous silicon (a–Si : H) is critical for reducing defect densities, passivating midgap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modeling the atomic-scale structure of this material is critical to understanding these processes, which in turn is needed to describe c–Si/a–Si : H heterojunctions that are at the heart of modern solar cells with world-record efficiency. Density functional theory (DFT) studies achieve the required high accuracy but are limited to moderate system sizes of 100 atoms or so by their high computational cost. Simulations of amorphous materials have been hindered by this high cost because large structural models are required to capture the medium-range order that is characteristic of such materials. Empirical potential models are much faster, but their accuracy is not sufficient to correctly describe the frustrated local structure. Data-driven, machine-learned interatomic potentials have broken this impasse and have been highly successful in describing a variety of amorphous materials in their elemental phase. Here, we extend the Gaussian approximation potential (GAP) for silicon by incorporating the interaction with hydrogen, thereby significantly improving the degree of realism with which amorphous silicon can be modeled. We show that our Si : H GAP enables the simulation of hydrogenated silicon with an accuracy very close to DFT but with computational expense and run times reduced by several orders of magnitude for large structures. Here, we demonstrate the capabilities of the Si : H GAP by creating models of hydrogenated liquid and amorphous silicon and showing that their energies, forces, and stresses are in excellent agreement with DFT results, and their structure as captured by bond and angle distributions are in agreement with both DFT and experiments.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The impact of land-surface wetness heterogeneity on mesoscale heat fluxes

Vertical heat fluxes associated with mesoscale circulations generated by land-surface wetness discontinuities are often stronger than turbulent fluxes, especially in the upper part of the atmospheric planetary boundary layer. As a result, they contribute significantly to the subgrid-scale fluxes in large-scale atmospheric models. Yet they are not considered in these models. To provide some insights into the possible parameterization of these fluxes in large-scale models, a state-of-the-art mesoscale numerical model was used to investigate the relationships between mesoscale heat fluxes and atmospheric and land-surface characteristics that play a key role in the generation of mesoscale circulations. The distribution of land-surface wetness, the wavenumber and the wavelength of the land-surface discontinuities, and the large-scale wind speed have a significant impact on the mesoscale heat fluxes. Empirical functions were derived to characterize the relationships between mesoscale heat fluxes and the spatial distribution of land-surface wetness. The strongest mesoscale heat fluxes were obtained for a wavelength of forcing corresponding approximately to the local Rossby deformation radius. The mesoscale heat fluxes are weakened by large-scale background winds but remain significant even with moderate winds.

Chen, Fei↗
NASA NTRS1976

Preliminary scaling laws for plasma current, ion kinetic temperature, and plasma number density in the NASA Lewis bumpy torus plasma

Parametric variation of independent variables which may affect the characteristics of bumpy torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied included the type of gas, the polarity of the midplane electrode rings, the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.

Roth, J. R.↗
DOE OSTI2021

Fatigue of laser powder bed fusion processed 17-4 stainless steel using prior process exposed powder feedstock

The rapid pace of development seen in the metal additive manufacturing (AM) process of laser powder-bed fusion (LPBF) requires in-step advances in processes qualification to enable full-scale adoption. This particularly applies to quantifying how powder feedstock conditions impact end-component quality. Here this study examines how in-machine 17-4 stainless steel powder feedstocks are affected by prior LPBF processes, and how these effects impact subsequent builds. Examinations of powder morphology, chemistry, flowability, and rheology were conducted to characterize the powder conditions. The resultant effects of powder feedstock condition on produced component quasi-static tensile and high-cycle fatigue properties were analyzed. Fatigue life was analyzed using a reliability modeling approach that enabled a robust statistical comparison of life. Powder characteristics were found to evolve with powder exposure to prior LPBF processes, particularly in the extremes of powder size distribution and measures of bulk flow. No significant effects of these changes on tensile properties were observed. Reliability modeling methods, including the lognormal and Weibull distributions as well as the empirical survival function, are shown to be effective tools for modeling fatigue variability in LPBF manufactured components. Through these tools, fatigue life was found to be invariant with changes in powder condition.

42 ENGINEERING↗
DOE OSTI2015

Networked Gamma Radiation System for Tactical Deployment

A networked gamma radiation detection system with directional sensitivity and energy spectral data acquisition capability is being developed by the National Security Technologies, LLC, Remote Sensing Laboratory to support the close and intense tactical engagement of law enforcement who carry out counterterrorism missions. In the proposed design, three clusters of 2" × 4" × 16" sodium iodide crystals (4 each) with digiBASE-E (for list mode data collection) would be placed on the passenger side of a minivan. To enhance localization and facilitate rapid identification of isotopes, advanced smart real-time localization and radioisotope identification algorithms like WAVRAD (wavelet-assisted variance reduction for anomaly detection) and NSCRAD (nuisance-rejection spectral comparison ratio anomaly detection) will be incorporated. We will test a collection of algorithms and analysis that centers on the problem of radiation detection with a distributed sensor network. We will study the basic characteristics of a radiation sensor network and focus on the trade-offs between false positive alarm rates, true positive alarm rates, and time to detect multiple radiation sources in a large area. Empirical and simulation analyses of critical system parameters, such as number of sensors, sensor placement, and sensor response functions, will be examined. This networked system will provide an integrated radiation detection architecture and framework with (i) a large nationally recognized search database equivalent that would help generate a common operational picture in a major radiological crisis; (ii) a robust reach back connectivity for search data to be evaluated by home teams; and, finally, (iii) a possibility of integrating search data from multi-agency responders.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies

By using an atomistic model that treats both translational and spin degrees of freedom, we have performed combined molecular and spin dynamics simulations to study dynamic properties of BCC iron with varying vacancy concentrations. Atomic interactions are described by an empirical many-body potential while spin interactions are handled with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. By calculating the Fourier transform of spatial and temporal correlation functions, vibrational and magnetic excitations have been studied. The creation of vacancies in the material has shown splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. By merging two vacancies to form a nearest neighbor pair, we find that these modes become more distinct. Investigation of longitudinal spin-wave excitations reveals interactions between constituent components of the split transverse excitations.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Preliminary scaling laws for plasma current, ion kinetic temperature, and plasma number density in the NASA Lewis Bumpy Torus plasma

Parametric variation of independent variables which may affect the characteristics of the NASA Lewis Bumpy Torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power-law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of the potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied include the type of gas, the polarity of the midplane electrode rings (and hence the direction of the radial electric field), the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.

Roth, J. R.↗
DOE OSTI2017

Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles

A methodology to design novel energetic materials by means of a holistic approach that links synthesis, experimental characterization, quantum-chemical modeling, and statistical empirical evaluation is proposed. An analysis of the revealed structure–property–function correlations in the LLM compound series (oxadiazole-based heterocyclic energetics), BNFF, BNFF-1, LLM-172, LLM-191, and LLM-192, led us to predict, obtain, and characterize a new member in the materials family, LLM-200, which exhibits attractive energetic characteristics compared to known conventional high energy density materials. Finally, while the applied strategy convincingly demonstrated feasibility of the end-to-end design of high energy density materials, there are certain limitations in parallel improvements of sensitivity and performance within a single compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Summary of presentation for research on social structure, agreement, and conflict in groups in extreme and isolated environments

Despite a vast amount of research, little is known concerning the effect of group structure, and individuals' understanding of that structure, on conflict in Antarctic groups. The overall objective of the research discussed is to determine the interrelationships of group structure, social cognition, and group function and conflict in isolated and extreme environments. In the two decades following WWII, a large body of research focused on the physiological, psychological, and social psychological factors affecting the functioning of individuals and groups in a variety of extreme and isolated environments in both the Arctic and Antarctic. There are two primary reasons for further research of this type. First, Antarctic polar stations are considered to be natural laboratories for the social and behavioral sciences and provide an opportunity to address certain theoretical and empirical questions concerned with agreement and conflict in social groups in general and group behavior in extreme, isolated environments in particular. Recent advances in the analysis of social networks and intracultural variation have improved the methods and have shifted the theoretical questions. The research is motivated by three classes of questions: (1) What are the characteristics of the social relations among individuals working and living together in extreme and isolated environments?; (2) What do individuals understand about their group, how does that understanding develop, and how is it socially distributed?; and (3) What is the relationship between that understanding and the functioning of the social group? Answers to these questions are important if we are to advance our knowledge of how individuals and groups adapt to extreme environments. Second, although Antarctic winter-over candidates may be evaluated as qualified on the basis of individual characteristics, they may fail to adapt because of certain characteristics of the social group. Consequently, the ability of winter-over-groups to adapt to these extreme conditions has varied dramatically from year to year. In the past, differences in personality, background, and social status have led to conflicts between individuals or cliques precipitating, in turn, an overall decline in morale, failure to accomplish work tasks, and increases in insomnia, depression, anxiety, and alcohol abuse. A better understanding of the role of group structure and social cognition in processes of group adaptation and conflict in Antarctica would contribute towards the revision of existing screening methods, potentially leading to a reduction of group conflict and improved performance of scientific research and support activities. An improved screening protocol for the Antarctic would also have applications for other isolated environments such as scientific outposts and the proposed NASA space station. In sum, this research will (1) contribute significantly to our theoretical understanding of the role of social structure and cognition in the functioning of groups in isolation; (2) complement current work on health and adaptation in polar environments; and (3) provide for models of the formation of group structure that will aid in the development of improved procedures for assembling groups for the Antarctic and other isolated environments (e.g., space stations).

Source record↗
DOE OSTI2013

Cross-field diffusion of energetic (100 keV to 2 MeV) protons in interplanetary space

Magnetic field magnitude decreases (MDs) are observed in several regions of the interplanetary medium. In this paper, we characterize MDs observed by the Ulysses spacecraft instrumentation over the solar south pole by using magnetic field data to obtain the empirical size, magnetic field MD, and frequency of occurrence distribution functions. The interaction of energetic (100 keV to 2 MeV) protons with these MDs is investigated. Charged particle and MD interactions can be described by a geometrical model allowing the calculation of the guiding center shift after each interaction. Using the distribution functions for the MD characteristics, Monte Carlo simulations are used to obtain the cross-field diffusion coefficients as a function of particle kinetic energy. It is found that the protons under consideration cross-field diffuse at a rate of up to ≈11% of the Bohm rate. The same method used in this paper can be applied to other space regions where MDs are observed, once their local features are well known.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1999

Wind Induced Sediment Resuspension in a Microtidal Estuary

Bottom sediment resuspension frequency, duration and extent (% of bottom sediments affected) were characterized for the fifteen month period from September 1995 to January 1997 for the Barataria Basin, LA. An empirical model of sediment resuspension as a function of wind speed, direction, fetch and water depth was derived from wave theory. Water column turbidity was examined by processing remotely sensed radiance information from visible and near-IR AVHRR imagery. Based on model predictions, wind induced resuspension occurred during all seasons of this study. Seasonal characteristics for resuspension reveal that late fall, winter and early spring are the periods of most frequent and intense resuspension. Model predictions of the critical wind speed required to induce resuspension indicate that winds of 4 m/s (averaged over all wind directions resuspend approximately 50% of bottom sediments in the water bodies examined. Winds of this magnitude (4 m/s) occurred for 80% of the time during the late fall, winter and early spring and for approximately 30% of the time during the summer. More than 50% of the bottom sedimets are resuspended throughout the year, indicating the importance of resuspension as a process affecting sediment and biogeochemical fluxes in the Barataria Basin.

Booth, J. G.↗
DOE OSTI2026

Edge dislocation mediated anomalous charge transfer in face centered cubic high entropy alloys

The charge transfer in alloys dictates their structural and functional properties. The presence of the line defect can influence the charge transfer characteristics in alloys. The edge dislocation-volume misfit interaction in high entropy alloys is a critical area of interest concerning the development of accurate solid solution strengthening models for these materials. The evolution of the volume misfit of atoms is either studied empirically using Vegard's law or mechanistically using \emph{ab initio} calculations, without considering the effect of edge dislocation on charge transfer explicitly. In this work, we show the influence of edge dislocation on the charge transfer in CoCrFeMnNi, CoCrNi and CoNi using large-scale \emph{ab initio} calculations. The anomalous charge transfer characteristics, in terms of deviations from electronegativity trends, are demonstrated, which are dictated by electronegativity equalisation rather than pair-atom interactions. The deviation of atomic volume in the compressive and tensile stress regions of the edge dislocation is rationalised in terms of anomalous magneto-volume fluctuations in such alloys.

Ghosh, Swarnava [ORNL] (ORCID:0000000338005264)↗
DOE OSTI2023

Empirical radius formulas for canonical neutron stars from bidirectionally selecting features of equations of state in extended Bayesian analyses of observational data

Significant advancement in Bayesian inference of nuclear equation of state (EOS) from gravitational wave and x-ray observations of neutron stars (NSs) has been made by the nuclear astrophysics community especially since GW170817. By extending the traditional Bayesian analysis which normally ends at presenting the marginalized posterior probability distribution functions (PDFs) of individual EOS parameters and their correlations (or sometimes only the Pearson correlation coefficients which are only reliably useful when the variables are linearly correlated while they are actually often not), we search for a data-driven and robust empirical formula for the radius 𝑅 1.4 of canonical NSs in terms of the characteristic EOS parameters (features). We also identify the single most important but currently poorly known EOS parameter for determining the 𝑅 1.4 . Using three regression-model-building methodologies: bidirectional stepwise feature selection, least absolute shrinkage selection operator (LASSO) regression, and neural network regression on a large set of posterior EOSs and the corresponding 𝑅 1.4 values inferred from earlier comprehensive Bayesian analyses of NS observational data, we systematically and rigorously develop the most probable 𝑅 1.4 formulas with varying statistical accuracy and technical complexity. Here, the most important EOS parameters for determining 𝑅 1.4 are found consistently in each of the feature selection processes to be (in order of decreasing importance): curvature 𝐾 sym , slope 𝐿, skewness 𝐽 sym of nuclear symmetry energy, skewness 𝐽 0 , incompressibility 𝐾 0 of symmetric nuclear matter, and the magnitude 𝐸 sym ⁡(𝜌 0 ) of symmetry energy at the saturation density 𝜌 0 of nuclear matter.

Bayesian methods↗
NASA NTRS1999

Electrical Properties and Power Considerations of a Piezoelectric Actuator

This paper assesses the electrical characteristics of piezoelectric wafers for use in aeronautical applications such as active noise control in aircraft. Determination of capacitive behavior and power consumption is necessary to optimize the system configuration and to design efficient driving electronics. Empirical relations are developed from experimental data to predict the capacitance and loss tangent of a PZT5A ceramic as nonlinear functions of both applied peak voltage and driving frequency. Power consumed by the PZT is the rate of energy required to excite the piezoelectric system along with power dissipated due to dielectric loss and mechanical and structural damping. Overall power consumption is thus quantified as a function of peak applied voltage and driving frequency. It was demonstrated that by incorporating the variation of capacitance and power loss with voltage and frequency, satisfactory estimates of power requirements can be obtained. These relations allow general guidelines in selection and application of piezoelectric actuators and driving electronics for active control applications.

Jordan, T.↗
DOE OSTI2019

Machine Learning Prediction of H Adsorption Energies on Ag Alloys

Adsorption energies on surfaces are excellent descriptors of their chemical properties, including their catalytic performance. This has prompted a significant amount of work towards efficiently predicting adsorption energies without performing expensive quantum chemical calculations, based on semi-empirical or data scientific models. Here, we develop machine learning models to predict H adsorption energies on stepped Ag surface alloys using a database of energies obtained from first-principles electronic structure calculations based on density functional theory. Starting with a simple model and iteratively refining the features extracted from the calculations, we determine the key characteristics of successful models, and reduce the number of features required for accurate prediction of the adsorption energy. We find that nonlinear models are essential for accurate predictions. Moreover, detailed comparison of model predictions and calculations reveal a counterintuitive "selfpassivation" induced by some alloying elements, as well as unexpected discontinuous electronic structure effects. These findings are rationalized using tight-binding model hamiltonians and by analyzing the electronic density of states. Lastly, we show that we can estimate the reliability of a particular prediction, mitigating the effects of errors in the small fraction of cases where these errors are significant.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Dual-loop model of the human controller

A dual-loop model of the human controller in single-axis compensatory tracking tasks is introduced. This model possesses an inner-loop closure that involves feeding back that portion of controlled element output rate that is due to control activity. A novel feature of the model is the explicit appearance of the human's internal representation of the manipulator-controlled element dynamics in the inner loop. The sensor inputs to the human controller are assumed to be system error and control force. The former can be sensed via visual, aural, or tactile displays, whereas the latter is assumed to be sensed in kinesthetic fashion. A set of general adaptive characteristics for the model is hypothesized, including a method for selecting simplified internal models of the manipulator-controlled element dynamics. It is demonstrated that the model can produce controller describing functions that closely approximate those measured in four laboratory tracking tasks in which the controlled element dynamics vary considerably in terms of ease of control. An empirically derived expression for the normalized injected error remnant spectrum is introduced.

Hess, R. A.↗