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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Resolved Resonance Region Evaluation of n+ 140,142 Ce [Slides]

ORNL has completed new resolved resonance region (RRR) evaluations for 140,142 Ce, which were carried out using Reich-Moore formalism instead of MLBW. Lack of integral measurements makes validation difficult, but difference from Kadonis values suggest more investigation of capture cross section are warranted. The complete file (with updated File2 & File32) was submitted to NNDC repository for inclusion in next release of ENDF. Sponsor report and journal publication are in progress.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Self-similarity of scalar isosurface area density in a temporal mixing layer

Understanding the behaviour of scalar isosurfaces in a turbulent flow is of particular interest for many problems in turbulent mixing that contain sharp interfaces between regions of the flow. Common examples include combustion, where the chemical reactions occur in thin regions within the flow, and the turbulent/non-turbulent interface in shear flows, where a thin region separates the rotational, turbulent motions from the irrotational, non-turbulent background. Recent advances in computing technology allow for in-depth analysis of these interface problems that are difficult to quantify in a laboratory setting. In this paper, the results of a direct numerical simulation of a passive scalar $\varPhi$ evolving on a turbulent, temporally developing mixing layer are described. A novel approach has been taken to calculate the surface area of individual scalar isosurfaces, $A_{iso}$ , throughout the simulation, as well as the mean isosurface area density, $\varSigma$ , as a function of the cross-stream direction and time. A notable finding is that the profiles of $\varSigma$ develop in a self-similar manner when scaled by the Taylor scale of the scalar field, $\lambda _\phi$ . Remarkably, the scaling appears to hold for a wide range of isovalues. A rough scaling argument based on the formal definition of $\varSigma$ and properties of a temporal mixing layer is presented which also exposes a dependence on $\lambda _\phi$ . Based on these results, a possible scaling for the isosurface area is presented as $A_{iso}/A_0 \sim (Re \, Sc)^{1/2}$ , where $Re$ and $Sc$ are local Reynolds and Schmidt numbers, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Uncovering extreme nonlinear dynamics in solids through time-domain field analysis

Time-domain analysis of harmonic fields with sub-cycle resolution is now experimentally viable due to the emergence of sensitive, on-chip techniques for petahertz-scale optical-field sampling. We demonstrate how such a time-domain, field-resolved analysis uncovers the extreme nonlinear electron dynamics responsible for high-harmonic generation within solids. Time-dependent density functional theory was used to simulate harmonic generation from a solid-state band-gap system driven by near- to mid-infrared waveforms. Particular attention was paid to regimes where both intraband and interband emission mechanisms play a critical role in shaping the nonlinear response. We show that a time-domain analysis of the harmonic radiation fields identifies the interplay between intra- and interband dynamical processes underlying the nonlinear light generation. With further analysis, we show that changes to the dominant emission regime can occur after only slight changes to the peak driving intensity and central driving wavelength. Furthermore, time-domain analysis of harmonic fields also reveals, for the first time, the possibility of rapid changes in the dominant emission mechanism within the temporal window of the driving pulse envelope. Finally, we examine the experimental viability of performing time-domain analysis of harmonic fields with sub-cycle resolution using realistic parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

A Bayesian Approach for Quantifying Data Scarcity when Modeling Human Behavior via Inverse Reinforcement Learning

Computational models that formalize complex human behaviors enable study and understanding of such behaviors. However, collecting behavior data required to estimate the parameters of such models is often tedious and resource intensive. Thus, estimating dataset size as part of data collection planning (also known as Sample Size Determination) is important to reduce the time and effort of behavior data collection while maintaining an accurate estimate of model parameters. In this paper, we present a sample size determination method based on Uncertainty Quantification (UQ) for a specific Inverse Reinforcement Learning (IRL) model of human behavior, in two cases: 1) pre-hoc experiment design—conducted in the planning stage before any data is collected, to guide the estimation of how many samples to collect; and 2) post-hoc dataset analysis—performed after data is collected, to decide if the existing dataset has sufficient samples and whether more data is needed. Here, we validate our approach in experiments with a realistic model of behaviors of people with Multiple Sclerosis (MS) and illustrate how to pick a reasonable sample size target. Our work enables model designers to perform a deeper, principled investigation of effects of dataset size on IRL.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2018

Range Flight Safety Requirements

The purpose of this NASA Technical Standard is to provide the technical requirements for the NPR 8715.5, Range Flight Safety Program, in regards to protection of the public, the NASA workforce, and property as it pertains to risk analysis, Flight Safety Systems (FSS), and range flight operations. This standard is approved for use by NASA Headquarters and NASA Centers, including Component Facilities and Technical and Service Support Centers, and may be cited in contract, program, and other Agency documents as a technical requirement. This standard may also apply to the Jet Propulsion Laboratory or to other contractors, grant recipients, or parties to agreements to the extent specified or referenced in their contracts, grants, or agreements, when these organizations conduct or participate in missions that involve range flight operations as defined by NPR 8715.5.1.2.2 In this standard, all mandatory actions (i.e., requirements) are denoted by statements containing the term “shall.”1.3 TailoringTailoring of this standard for application to a specific program or project shall be formally documented as part of program or project requirements and approved by the responsible Technical Authority in accordance with NPR 8715.3, NASA General Safety Program Requirements.

Flight↗
NASA NTRS1993

Criteria for assessing problem solving and decision making in complex environments

Training crews to cope with unanticipated problems in high-risk, high-stress environments requires models of effective problem solving and decision making. Existing decision theories use the criteria of logical consistency and mathematical optimality to evaluate decision quality. While these approaches are useful under some circumstances, the assumptions underlying these models frequently are not met in dynamic time-pressured operational environments. Also, applying formal decision models is both labor and time intensive, a luxury often lacking in operational environments. Alternate approaches and criteria are needed. Given that operational problem solving and decision making are embedded in ongoing tasks, evaluation criteria must address the relation between those activities and satisfaction of broader task goals. Effectiveness and efficiency become relevant for judging reasoning performance in operational environments. New questions must be addressed: What is the relation between the quality of decisions and overall performance by crews engaged in critical high risk tasks? Are different strategies most effective for different types of decisions? How can various decision types be characterized? A preliminary model of decision types found in air transport environments will be described along with a preliminary performance model based on an analysis of 30 flight crews. The performance analysis examined behaviors that distinguish more and less effective crews (based on performance errors). Implications for training and system design will be discussed.

Orasanu, Judith↗
NASA NTRS2006

Hard and Soft Constraints in Reliability-Based Design Optimization

This paper proposes a framework for the analysis and design optimization of models subject to parametric uncertainty where design requirements in the form of inequality constraints are present. Emphasis is given to uncertainty models prescribed by norm bounded perturbations from a nominal parameter value and by sets of componentwise bounded uncertain variables. These models, which often arise in engineering problems, allow for a sharp mathematical manipulation. Constraints can be implemented in the hard sense, i.e., constraints must be satisfied for all parameter realizations in the uncertainty model, and in the soft sense, i.e., constraints can be violated by some realizations of the uncertain parameter. In regard to hard constraints, this methodology allows (i) to determine if a hard constraint can be satisfied for a given uncertainty model and constraint structure, (ii) to generate conclusive, formally verifiable reliability assessments that allow for unprejudiced comparisons of competing design alternatives and (iii) to identify the critical combination of uncertain parameters leading to constraint violations. In regard to soft constraints, the methodology allows the designer (i) to use probabilistic uncertainty models, (ii) to calculate upper bounds to the probability of constraint violation, and (iii) to efficiently estimate failure probabilities via a hybrid method. This method integrates the upper bounds, for which closed form expressions are derived, along with conditional sampling. In addition, an l(sub infinity) formulation for the efficient manipulation of hyper-rectangular sets is also proposed.

Crespo, L.uis G.↗
NASA NTRS2004

Interannual Variations In the Low-Degree Components of the Geopotential derived from SLR and the Connections With Geophysical/Climatic Processes

Recent Satellite Laser Ranging derived long wavelength gravity time series analysis has focused to a large extent on the effects of the recent large changes in the Earth s 52, and the potential causes. However, it is difficult to determine whether there are corresponding signals in the shorter wavelength zonals from the existing SLR-derived time variable gravity results, although it appears that geophysical fluid transport is being observed. For example, the recovered J3 time series shows remarkable agreement with NCEP-derived estimates of atmospheric gravity variations. Likewise, some of the non-zonal spherical harmonic coefficient series have significant interannual signal that appears to be related to mass transport. The non-zonal degree 2 terms show reasonable correlation with atmospheric signals, as well as climatic effects such as El Nino Southern Oscillation. While the formal uncertainty of these terms is significantly higher than that for J2, it is also clear that there is useful signal to be extracted. Consequently, the SLR time series is being reprocessed to improve the time variable gravity field recovery. We will present recent updates on the J2 evolution, as well as a look at other components of the interannual variations of the gravity field, complete through degree 4, and possible geophysical and climatic causes.

Chao, Benjamin F.↗
DOE OSTI2025

Vibrational Signatures of Unrealized Phosphorus Suboxide Intermediates in White Phosphorus Oxidation Reactions

White phosphorus ignition notoriously produces the phosphoric acid anhydride P 4 O 10 , yet the intermediate oxidation steps remain undetermined. Here, we report the first geometric and vibrational characterization of two P 4 O 2 isomers, P 3 OPO and P 3 PO 2 , and substantiate a previously proposed cyclic P 4 O 2 isomer. We formally assign the infrared bands observed by Andrews and Mielke at 898 and 891 cm −1 to the antisymmetric P− O−P vibrations of P 3 OPO species. Additional bands corresponding to terminal P=O and −PO 2 stretches of P 3 OPO and P 3 PO 2 discussed herein also went unrecognized due to the peculiar bonding of P 4 O 2 species compared to oxo-bridged P 4 O x (x = 3−6) species. Sequential addition of oxygen atoms to the P 4 tetrahedron appears to form P 3 OPO and P 3 PO 2 , while cyclic P 4 O 2 is formed from P 2 O dimerization. CCSD(T) geometries, CCSD(T) + MP2[δVPT2] fundamental frequencies, and enthalpies of formation extrapolated using focal-point analysis are reported. The predicted enthalpies of formation relative to tetrahedral P 4 plus 3 Σ g − O 2 for bent-P 3 OPO, extended-P 3 OPO, P 3 PO 2 , and cyclic-P 4 O 2 are −93, −88, −85, and −63 kcal mol −1 , respectively.

Molecular structure↗
DOE OSTI2021

Short-range correlation physics at low renormalization group resolution

Recent experiments have succeeded in isolating processes for which short-range correlation (SRC) physics is dominant and well accounted for by SRC phenomenology. But an alternative and compelling picture emerges from renormalization group (RG) evolution to low RG resolution. At high RG resolution, SRCs are identified as components in the nuclear wave function with relative pair momenta greater than the Fermi momentum. Scale separation results in wave-function factorization that can be exploited with phenomenologies such as the generalized contact formalism or the low-order correlation operator approximation. Evolution to lower resolution shifts SRC physics from nuclear structure to the reaction operators without changing the measured observables. We show how the features of SRC phenomenology manifested at high RG resolution are cleanly identified at low RG resolution using simple two-body operators and local-density approximations with uncorrelated wave functions, all of which can be systematically generalized. We verify that the experimental consequences to date follow directly at low resolution from well-established properties of nucleon-nucleon interactions such as the tensor force. Thus the RG reconciles the contrasting pictures of the same experiment and shows how to get correct results using wave functions without SRC components. Finally, our demonstration has implications for the analysis of knockout reactions for which SRC physics is not cleanly isolated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1998

Flight Guidance System Validation Using SPIN

To verify the requirements for the mode control logic of a Flight Guidance System (FGS) we applied SPIN, a widely used software package that supports the formal verification of distributed systems. These requirements, collectively called the FGS specification, were developed at Rockwell Avionics & Communications and expressed in terms of the Consortium Requirements Engineering (CoRE) method. The properties to be verified are the invariants formulated in the FGS specification, along with the standard properties of consistency and completeness. The project had two stages. First, the FGS specification and the properties to be verified were reformulated in PROMELA, the input language of SPIN. This involved a semantics issue, as some constructs of the FGS specification do not have well-defined semantics in CoRE. Then we attempted to verify the requirements' properties using the automatic model checking facilities of SPIN. Due to the large size of the state space of the FGS specification an exhaustive state space analysis with SPIN turned out to be impossible. So we used the supertrace model checking procedure of SPIN that provides for a partial analysis of the state space. During this process, we found some subtle errors in the FGS specification.

Naydich, Dimitri↗
NASA NTRS2021

A Critical Look at Coulomb Counting Approach for State of Charge Estimation in Batteries

In this paper, we consider the problem of state-of-charge estimation for rechargeable batteries. Coulomb counting is a well-known method for estimating the state of charge, and it is regarded as accurate as long as the battery capacity and the beginning state of charge are known. The Coulomb counting approach, on the other hand, is prone to inaccuracies from a variety of sources, and the magnitude of these errors has not been explored in the literature. We formally construct and quantify the state-of-charge estimate error during Coulomb counting due to four types of error sources: (1) current measurement error; (2) current integration approximation error; (3) battery capacity uncertainty; and (4) timing oscillator error/drift. It is demonstrated that the state-of-charge error produced can be either time-cumulative or state-of-charge-proportional. Time-cumulative errors accumulate over time and have the potential to render the state-of-charge estimation utterly invalid in the long term. The proportional errors of the state of charge rise with the accumulated state of charge and reach their worst value within one charge/discharge cycle. The study presents methods for reducing time-cumulative and state-of-charge-proportional mistakes through simulation analysis.

Battery management system↗
DOE OSTI2020

Hydrogen wide area monitoring of LH2 releases

The characterization of liquid hydrogen (LH2) releases has been identified as an international research priority to expand the safe use of hydrogen as an energy carrier. The elucidation of LH2 release behavior will require the development of dispersion and other models, guided and validated by empirical field measurements such as those afforded by Hydrogen Wide Area Monitoring (HyWAM). HyWAM can be defined as the quantitative spatial and temporal three-dimensional monitoring of planned or unintentional hydrogen releases. With support provided through the FCH JU Prenormative Research for the Safe Use of Liquid Hydrogen (PRESLHY) program, HSE performed a series of LH2 releases to characterize the dispersion and pooling behavior of cold hydrogen releases. The NREL Sensor Laboratory developed a HyWAM system based upon a distributed array of point sensors that is amenable for profiling cold hydrogen plumes. The NREL Sensor Laboratory and HSE formally committed to collaborate on profiling the LH2 releases. This collaboration included the integration of the NREL HyWAM into the HSE LH2 release hardware. This was achieved through a deployment plan jointly developed by the NREL and HSE personnel. Under this plan, the NREL Sensor Laboratory provided multiple HyWAM modules that accommodated 32 sampling points for near-field hydrogen profiling during the HSE PRESLHY LH2 releases. The NREL HyWAM would be utilized throughout the LH2 release study performed under PRESLHY by HSE, including Work Package 3 (WP3—Release and Mixing--Rainout) and subsequent work packages (WP4—Ignition and WP5—Combustion). Under the auspices of the PRESLHY WP6 (Implementation), data and findings from the HSE LH2 Releases are to be made available to stakeholders in the hydrogen community. Comprehensive data analysis and dissemination is ongoing, but the integration of the NREL HyWAM into the HSE LH2 Release Apparatus and its performance as well as some key outcomes of the LH2 releases in WP3 are presented.

08 HYDROGEN↗
DOE OSTI2020

The Open Cluster Chemical Abundances and Mapping Survey. IV. Abundances for 128 Open Clusters Using SDSS/APOGEE DR16

The Open Cluster Chemical Abundances and Mapping (OCCAM) survey aims to constrain key Galactic dynamical and chemical evolution parameters by the construction of a large, comprehensive, uniform, infrared-based spectroscopic data set of hundreds of open clusters. This fourth contribution from the OCCAM survey presents analysis using Sloan Digital Sky Survey/APOGEE DR16 of a sample of 128 open clusters, 71 of which we designate to be “high quality” based on the appearance of their color–magnitude diagram. We find the APOGEE DR16 derived [Fe/H] abundances to be in good agreement with previous high-resolution spectroscopic open cluster abundance studies. Using the high-quality sample, we measure Galactic abundance gradients in 16 elements, and find evolution of some of the [X/Fe] gradients as a function of age. We find an overall Galactic [Fe/H] versus R {sub GC} gradient of −0.068 ± 0.001 dex kpc{sup −1} over the range of 6 < R {sub GC} < 13.9 kpc; however, we note that this result is sensitive to the distance catalog used, varying as much as 15%. We formally derive the location of a break in the [Fe/H] abundance gradient as a free parameter in the gradient fit for the first time. We also measure significant Galactic gradients in O, Mg, S, Ca, Mn, Cr, Cu, Na, Al, and K, some of which are measured for the first time. Our large sample allows us to examine four well-populated age bins in order to explore the time evolution of gradients for a large number of elements and comment on possible implications for Galactic chemical evolution and radial migration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Moment expansion of polarized dust SED: A new path towards capturing the CMB B -modes with LiteBIRD

Accurate characterization of the polarized dust emission from our Galaxy will be decisive in the quest for the cosmic microwave background (CMB) primordial B-modes. An incomplete modeling of its potentially complex spectral properties could lead to biases in the CMB polarization analyses and to a spurious measurement of the tensor-to-scalar ratio r. It is particularly crucial for future surveys like the LiteBIRD satellite, the goal of which is to constrain the faint primordial signal leftover by inflation with an accuracy on the tensor-to-scalar ratio r of the order of 10 –3 . Variations of the dust properties along and between lines of sight lead to unavoidable distortions of the spectral energy distribution (SED) that cannot be easily anticipated by standard component-separation methods. This issue can be tackled using a moment expansion of the dust SED, an innovative parametrization method imposing minimal assumptions on the sky complexity. In the present paper, we apply this formalism to the B-mode cross-angular power spectra computed from simulated LiteBIRD polarization data at frequencies between 100 and 402 GHz that contain CMB, dust, and instrumental noise. The spatial variation of the dust spectral parameters (spectral index β and temperature T) in our simulations lead to significant biases on r (~21 σ r ) if not properly taken into account. Performing the moment expansion in β, as in previous studies, reduces the bias but does not lead to sufficiently reliable estimates of r. We introduce, for the first time, the expansion of the cross-angular power spectra SED in both β and T, showing that, at the sensitivity of LiteBIRD, the SED complexity due to temperature variations needs to be taken into account in order to prevent analysis biases on r. Thanks to this expansion, and despite the existing correlations between some of the dust moments and the CMB signal responsible for a rise in the error on r, we can measure an unbiased value of the tensor-to-scalar ratio with a dispersion as low as σ r = 8.8 × 10 –4 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction

One means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green’s function formalism. This description relies on interpreting solutions to the Kohn–Sham (KS) equations used to solve the DFT problem as quasiparticle (QP) states. Many practical DFT implementations suffer from electron self-interaction errors and an inability to treat charge image potentials for molecules near metal surfaces. For MTJs, the overall effect of these errors is typically manifested as an overestimation of electronic currents. Correcting KS energies for self-interaction and image potential errors results in MTJ current–voltage characteristics in close agreement with measured currents. An alternative transport approach foregoes a QP picture and solves for a many-electron wavefunction on the MTJ subject to open system boundary conditions. It is demonstrated that this many-electron method provides similar results to the corrected QP picture for electronic current. The analysis of these two distinct approaches is related through corrections to a junction’s electronic structure beyond the KS energies for the case of a benzene diamine molecule bonded between two gold electrodes.

Szepieniec, Mark S.↗
DOE OSTI2020

Reproducibility in G 0 W 0 calculations for solids

Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn–Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange–correlation functional “starting point”, are used to construct G and W, and then perturbatively corrected by the resultant GW self-energy. In practice, there are several ways to construct the GW self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO 2 , the GW fundamental gaps reported in the literature can vary by more than 1 eV depending on the GW code used. In this work, we calculate and analyze GW quasiparticle (QP) energies of these and other systems with three different GW codes: BERKELEYGW, ABINIT and YAMBO. Through a systematic analysis of the GW implementation of these three codes, we identify the primary origin of major discrepancies between codes reported in prior literature to be the different implementations the Coulomb divergence in the Fock exchange term and the frequency integration scheme of the GW self-energy. We then eliminate these discrepancies by using common numerical methods and algorithms, demonstrating that the same quasiparticle energies for a given material can be obtained with different codes, within numerical differences ascribable to the technical details of the underling implementations. This work will be important for users and developers in assessing the precision of future GW applications and methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Two new marine hermit crabs allied with the Paguristes tortugae complex (Crustacea: Decapoda: Anomura) from the western Atlantic

A recent molecular phylogenetic analysis that focused on selected species of western Atlantic Paguristes Dana, 1851, Areopaguristes Rahayu & McLaughlin, 2010, and Pseudopaguristes McLaughlin, 2002 was somewhat inconclusive regarding relationships among those genera, but it revealed two new unrecognized species genetically related to members of the Paguristes tortugae complex. One of the new species is sister to A. hummi (Wass, 1955), which is readily separated from Wass’ taxon by significant differences in coloration. However, no definitive characters have been found for its identification on the basis of structural morphology. A second new species is genetically sister to P. tortugae Schmitt, 1933, even though it was regarded in earlier literature as no more than an ecomorphic variant expressing protective coloration related to habitat substrate color. In addition to its unique coloration, subtle distinctions are evident in structural morphology. Both species are formally named with accompanying morphological and color descriptions.

Zoology↗