Search NASA⌕ Search

SEARCH · Search NASA

Results for “Value function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A Model of Hydrogen Solubility in Palladium-Silver Alloys

Fusion fuel cycle designs depend on palladium and palladium-silver alloys. The selective permeability of these is used to separate hydrogen isotopes from other elements. Predicting the solubility of hydrogen isotopes in palladium-silver alloys is important for the design of key unit operations for tritium processing. This paper presents a model of hydrogen isotope solubility in palladium and palladium-silver alloys based on Guggenheim’s quasichemical lattice theory. The model parameters were determined as functions of isotope molecular weight and the silver content of the alloy. The model predicts reasonable values for the solubility of protium, deuterium, and tritium over a wide range of temperatures, pressures, and alloy compositions.

08 HYDROGEN↗
DOE OSTI2015

Hubble Tarantula Treasury Project. II. The star-formation history of the starburst region NGC 2070 in 30 Doradus

We present a study of the recent star formation (SF) of 30 Doradus in the Large Magellanic Cloud (LMC) using the panchromatic imaging survey Hubble Tarantula Treasury Project. In this paper we focus on the stars within 20 pc of the center of 30 Doradus, the starburst region NGC 2070. We recovered the SF history by comparing deep optical and near-infrared color–magnitude diagrams (CMDs) with state-of-the-art synthetic CMDs generated with the latest PAdova and TRieste Stellar Evolution Code (PARSEC) models, which include all stellar phases from pre-main-sequence to post-main-sequence. For the first time in this region we are able to measure the SF using intermediate- and low-mass stars simultaneously. Our results suggest that NGC 2070 experienced prolonged activity. In particular, we find that the SF in the region (1) exceeded the average LMC rate ≈ 20 Myr ago, (2) accelerated dramatically ≈ 7 Myr ago, and (3) reached a peak value 1–3 Myr ago. We did not find significant deviations from a Kroupa initial mass function down to 0.5 M{sub ⊙}. The average internal reddening E(B−V) is found to be between 0.3 and 0.4 mag.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Divergence in land surface modeling: linking spread to structure

Divergence in land carbon cycle simulation is persistent and widespread. Regardless of model intercomparison project, results from individual models diverge significantly from each other and, in consequence, from reference datasets. Here we link model spread to structure using a 15-member ensemble of land surface models from the Multi-scale synthesis and Terrestrial Model Intercomparison Project (MsTMIP) as a test case. Our analysis uses functional benchmarks and model structure as predicted by model skill in a machine learning framework to isolate discrete aspects of model structure associated with divergence. We also quantify how initial conditions prejudice present-day model outcomes after centennial-scale transient simulations. Overall, the functional benchmark and machine learning exercises emphasize the importance of ecosystem structure in correctly simulating carbon and water cycling, highlight uncertainties in the structure of carbon pools, and advise against hard parametric limits on ecosystem function. We also find that initial conditions explain 90% of variation in global satellite-era values—initial conditions largely predetermine transient endpoints, historical environmental change notwithstanding. As MsTMIP prescribes forcing data and spin-up protocol, the range in initial conditions and high levels of predetermination are also structural. Our results suggest that methodological tools linking divergence to discrete aspects of model structure would complement current community best practices in model development.

58 GEOSCIENCES↗
DOE OSTI2016

IMG-ABC: new features for bacterial secondary metabolism analysis and targeted biosynthetic gene cluster discovery in thousands of microbial genomes

Secondary metabolites produced by microbes have diverse biological functions, which makes them a great potential source of biotechnologically relevant compounds with antimicrobial, anti-cancer and other activities. The proteins needed to synthesize these natural products are often encoded by clusters of co-located genes called biosynthetic gene clusters (BCs). In order to advance the exploration of microbial secondary metabolism, we developed the largest publically available database of experimentally verified and predicted BCs, the Integrated Microbial Genomes Atlas of Biosynthetic gene Clusters (IMG-ABC) (https://img.jgi.doe.gov/abc/). Here, we describe an update of IMG-ABC, which includes ClusterScout, a tool for targeted identification of custom biosynthetic gene clusters across 40 000 isolate microbial genomes, and a new search capability to query more than 700 000 BCs from isolate genomes for clusters with similar Pfam composition. Additional features enable fast exploration and analysis of BCs through two new interactive visualization features, a BC function heatmap and a BC similarity network graph. These new tools and features add to the value of IMG-ABC's vast body of BC data, facilitating their in-depth analysis and accelerating secondary metabolite discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

ROCker: accurate detection and quantification of target genes in short-read metagenomic data sets by modeling sliding-window bitscores

Functional annotation of metagenomic and metatranscriptomic data sets relies on similarity searches based on e-value thresholds resulting in an unknown number of false positive and negative matches. To overcome these limitations, we introduce ROCker, aimed at identifying position-specific, most-discriminant thresholds in sliding windows along the sequence of a target protein, accounting for non-discriminative domains shared by unrelated proteins. ROCker employs the receiver operating characteristic (ROC) curve to minimize false discovery rate (FDR) and calculate the best thresholds based on how simulated shotgun metagenomic reads of known composition map onto well-curated reference protein sequences and thus, differs from HMM profiles and related methods. We showcase ROCker using ammonia monooxygenase (amoA) and nitrous oxide reductase (nosZ) genes, mediating oxidation of ammonia and the reduction of the potent greenhouse gas, N 2 O, to inert N 2 , respectively. ROCker typically showed 60-fold lower FDR when compared to the common practice of using fixed e-values. Previously uncounted ‘atypical’ nosZ genes were found to be two times more abundant, on average, than their typical counterparts in most soil metagenomes and the abundance of bacterial amoA was quantified against the highly-related particulate methane monooxygenase (pmoA). Therefore, ROCker can reliably detect and quantify target genes in short-read metagenomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Evaluating the Limits of QAOA Parameter Transfer at High-Rounds on Sparse Ising Models With Geometrically Local Cubic Terms

The emergent practical applicability of the Quantum Approximate Optimization Algorithm (QAOA) for approximate combinatorial optimization is a subject of considerable interest. One of the primary limitations of QAOA is the task of finding a set of good parameters, which is usually done using a variational optimization loop. Parameter transfer, or parameter concentration, is a phenomenon where QAOA angles trained on problem instances that are self-similar tend to perform well for other problem instances from that similar class. This suggests a potentially highly efficient and scalable non-variational learning method for QAOA angle finding. In this work, we systematically study QAOA parameter transferability from small problem sizes (16 and 27 decision variables) onto large problem instances (up to 156 qubits) for heavy-hex graph Ising models with geometrically local higher order terms using the Julia based QAOA simulation tool \texttt{JuliQAOA} to perform classical angle finding for up to $49$ QAOA layers ($p$). Parameter transfer of the fixed angles is validated using a combination of full statevector, Projected Entangled Pair States (PEPS), Matrix Product State (MPS), and LOWESA numerical simulations. We find that the QAOA parameter transfer from single instances applied to other (unseen) problem instances does not in general provide monotonically improving performance as a function of $p$ - there are many cases where the performance temporarily decreases as a function of $p$ - but despite this the transferred angles have a general trend of improved expectation value as the QAOA depth increases, in many cases converging close to the true ground-state energy of the $100+$ qubit instances. We also sample the hardware-compatible Ising models using the ensemble of transfer-learned QAOA parameters on several superconducting qubit IBM Quantum processors with 127, 133, and 156 qubits. We find continuous solution quality improvement of the hardware-compatible QAOA circuits run on the IBM NISQ processors up to $p=5$ on \texttt{ibm\_fez}, up to $p=9$ on \texttt{ibm\_torino}, and up to $p=10$ on \texttt{ibm\_pittsburgh}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Slowing down of spin glass correlation length growth: Simulations meet experiments

The growth of the spin glass correlation length has been measured as a function of the waiting time $t_ w$ on a single crystal of CuMn (6 at. %), reaching values $ξ ~ 150$ nm, larger than any other glassy correlation length measured to date. We find an aging rate $d ln $t_w/d ln $ξ$ larger than found in previous measurements, which evinces a dynamic slowing down as $ξ$ grows. Our measured aging rate is compared with simulation results by the Janus Collaboration. After critical effects are taken into account, we find excellent agreement with the Janus data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pairwise connected tensor network representation of path integrals

It has been recently shown how the tensorial nature of real-time path integrals (PIs) involving the Feynman-Vernon influence functional can be utilized with matrix product states, taking advantage of the finite length of the bath-induced memory. Tensor networks (TNs) promise to provide a unified language to express the structure of a PI. A generalized TN specifically incorporating the pairwise interaction structure of the influence functional and its invariance with respect to the average forward-backward position or the sojourn value in the form of the blip representation is derived and implemented. This pairwise connected TNPI (PC-TNPI) is illustrated through applications to typical spin-boson problems and explorations of the differences caused by the exact form of the spectral density. The storage and performance scalings are reported, showing the compactness of the representation and the efficiency of the contraction process. Finally, taking advantage of the compressed representation, the viability of using PC-TNPI for simulating multistate problems is demonstrated. The PC-TNPI structure can be shown to yield other TN algorithms currently in use. Consequently, it should be possible to use it as a starting point for deriving other optimized procedures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Second harmonic generation in topological insulators under quantizing magnetic fields

We theoretically investigate the second harmonic generation (SHG) of topological insulator surface states in a perpendicular magnetic field. Our theory is based on the microscopic expression of the second-order magneto-optical conductivity developed from the density matrix formalism, taking into account hexagonal warping effects on the surface states' band structure. Using numerically exact Landau-level energies and wave functions including hexagonal warping, we calculate the spectrum of SHG conductivities under normal incidence for different values of magnetic field and chemical potential. The imaginary parts of the SHG conductivities show prominent resonant peaks corresponding to one-photon and two-photon inter-Landau-level transitions. Treating the hexagonal warping term perturbatively, these transitions are clarified analytically within a perturbation theory from which approximate selection rules for the allowable optical transitions for SHG are determined. Furthermore, our results show extremely high SHG susceptibility that is easily tunable by magnetic field and doping level for topological surface states in the far-infrared regime, exceeding that of many conventional nonlinear materials. This work highlights the key role of hexagonal warping effects in generating second-order optical responses and provides insights into the nonlinear magneto-optical properties of the topological insulators.

Landau levels↗
DOE OSTI2019

Electron-phonon coupling and superconductivity-induced distortion of the phonon lineshape in V 3 Si

Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb 3 Sn, or unfavorable neutron scattering properties in the case of V 3 Si. Hence, only few studies of the lattice dynamical properties with momentum resolved methods were published, in particular below the superconducting transition temperature T c . Here, we overcome these problems by employing inelastic x-ray scattering and report a combined experimental and theoretical investigation of lattice dynamics in V 3 Si with the focus on the temperature-dependent properties of low-energy acoustic phonon modes in several high-symmetry directions. We paid particular attention to the evolution of the soft phonon mode of the structural phase transition observed in our sample at T s = 18.9 K, i.e., just above the measured superconducting phase transition at T c = 16.8 K. Theoretically, we predict lattice dynamics including electron-phonon coupling based on density-functional-perturbation theory and discuss the relevance of the soft phonon mode with regard to the value of T c . Furthermore, we explain superconductivity-induced anomalies in the lineshape of several acoustic phonon modes using a model proposed by Allen et al., [Phys. Rev. B 56, 5552 (19 7)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Prompt-fission-neutron spectra in the 239 Pu( n,f ) reaction

Prompt-fission-neutron spectra from Pu 239 ( n , f ) were measured with respect to Cf 252 spontaneous fission for incident neutron energies from 0.7 to 700 MeV at the Weapons Neutron Research facility (WNR) of the Los Alamos Neutron Science Center. A newly designed high-efficiency fission chamber was coupled to the highly segmented Chi-Nu neutron liquid scintillator array to detect neutrons emitted in fission events. The double time-of-flight technique was used to deduce the incident neutron energies from the spallation target and the outgoing-neutron energies from the fission chamber. Prompt-fission-neutron spectra (PFNS) were measured with respect to Cf 252 spontaneous fission down to 200 keV and up to about 12 MeV for all the incident neutron energies with typical total uncertainties well below 2 % up to about 7-MeV outgoing-neutron energy. The general trend of PFNS is well reproduced by JEFF3.3 and ENDF evaluations, although a better agreement is found with JEFF3.3. Discrepancies were observed for the low-energy part of the spectra, especially around the opening of the second-, third- and fourth-chance fission. Additionally, neutron average kinetic energies as a function of incident neutron energy are obtained experimentally with reported total uncertainties below 0.5 % . The measured values agree with the most recent data. The trend is fairly well reproduced by the JEFF3.3 evaluation, although it fails to reproduce the experimental values within their uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

We present the incorporation of a surrogate Gaussian process regression (GPR) atomistic model to greatly accelerate the rate of convergence of classical nudged elastic band (NEB) calculations. In our surrogate model approach, the cost of converging the elastic band no longer scales with the number of moving images on the path. This provides a far more efficient and robust transition state search. In contrast to a conventional NEB calculation, the algorithm presented here eliminates any need for manipulating the number of images to obtain a converged result. This is achieved by inventing a new convergence criteria that exploits the probabilistic nature of the GPR to use uncertainty estimates of all images in combination with the force in the saddle point in the target model potential. In conclusion, our method is an order of magnitude faster in terms of function evaluations than the conventional NEB method with no accuracy loss for the converged energy barrier values.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Measurement of the Jet Mass Distribution and Top Quark Mass in Hadronic Decays of Boosted Top Quarks in $pp$ Collisions at $\sqrt{s} =$ TeV

A measurement is reported of the jet mass distribution in hadronic decays of boosted top quarks produced in pp collisions at s=13 TeV. The data were collected with the CMS detector at the LHC and correspond to an integrated luminosity of 35.9 fb-1. The measurement is performed in the lepton+jets channel of tt¯ events, where the lepton is an electron or muon. The products of the hadronic top quark decay t→bW→bqq¯′ are reconstructed as a single jet with transverse momentum larger than 400 GeV. The tt¯ cross section as a function of the jet mass is unfolded at the particle level and used to extract a value of the top quark mass of 172.6±2.5 GeV. A novel jet reconstruction technique is used for the first time at the LHC, which improves the precision by a factor of 3 relative to an earlier measurement. This highlights the potential of measurements using boosted top quarks, where the new technique will enable future precision measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Calculated electron paramagnetic resonance g-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO

Various defects in ZnO, focused on substitutional N O and N 2 in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR) center reported for N 2 in ZnO and substitutional N on the O-site. The g tensors are calculated using the gauge including projector augmented wave (GIPAW) method and compared with experiments. The g-tensor of the free $N^{+}_{2}$ and $N^{–}_{2}$ radicals and their various contributions within the GIPAW theory are analyzed first to provide a baseline reference for the accuracy of the method and for understanding the N 2 behavior in ZnO. Previous controversies on the site location of N 2 in ZnO for this EPR center and on the shallow or deep nature and donor or acceptor nature of this center are resolved. Here, we find that the N 2 on the Zn site is mostly zinc-vacancy like in its spin density and g-tensor, while for the O-site, a model with the N 2 axis lying in-the basal plane and the singly occupied π g -orbital along the c axis provides good agreement with experiment. For the interstitial location, if the N 2 is not strongly interacting with the surroundings, no levels in the gap are found and hence also no possible EPR center. The calculated g-tensors for N O and V Zn are also found to be in good agreement with experiment. The effects of different functionals affecting the localization of the spin density are shown to affect the g-tensor values.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Neural refinement of sample weights

Monte Carlo simulations are an essential tool in particle physics data analysis. Events are typically generated alongside weights that redistribute the cross section of the simulated process across the phase space. These weights can be negative, and several post hoc methods have been developed to eliminate or mitigate the negative values. All of these methods share the common strategy of approximating the average weight as a function of phase space. We introduce an alternative approach, which, instead of reweighting to the average, refines the initial weights with a scaling transformation, utilizing a phase space-dependent factor. Since this new refinement method does not need to model the full weight distribution, it can be more accurate. High-dimensional and unbinned phase space is processed using neural networks for the refinement method. In addition to the refinement method, we introduce a new resampling protocol, which can be used in conjunction with any weight transformation to not only preserve the average weight but also the statistical uncertainties of the initial distribution. Using both realistic and synthetic examples, we show that the new neural refinement method is able to match or exceed the accuracy of similar weight transformations and that the new resampling protocol is simpler in implementation than previous methods while exhibiting equivalent statistical properties.

Artificial neural networks↗
DOE OSTI2016

The report of Task Group 100 of the AAPM: Application of risk analysis methods to radiation therapy quality management

The increasing complexity of modern radiation therapy planning and delivery challenges traditional prescriptive quality management (QM) methods, such as many of those included in guidelines published by organizations such as the AAPM, ASTRO, ACR, ESTRO, and IAEA. These prescriptive guidelines have traditionally focused on monitoring all aspects of the functional performance of radiotherapy (RT) equipment by comparing parameters against tolerances set at strict but achievable values. Many errors that occur in radiation oncology are not due to failures in devices and software; rather they are failures in workflow and process. A systematic understanding of the likelihood and clinical impact of possible failures throughout a course of radiotherapy is needed to direct limit QM resources efficiently to produce maximum safety and quality of patient care. Task Group 100 of the AAPM has taken a broad view of these issues and has developed a framework for designing QM activities, based on estimates of the probability of identified failures and their clinical outcome through the RT planning and delivery process. The Task Group has chosen a specific radiotherapy process required for “intensity modulated radiation therapy (IMRT)” as a case study. The goal of this work is to apply modern risk-based analysis techniques to this complex RT process in order to demonstrate to the RT community that such techniques may help identify more effective and efficient ways to enhance the safety and quality of our treatment processes. The task group generated by consensus an example quality management program strategy for the IMRT process performed at the institution of one of the authors. This report describes the methodology and nomenclature developed, presents the process maps, FMEAs, fault trees, and QM programs developed, and makes suggestions on how this information could be used in the clinic. The development and implementation of risk-assessment techniques will make radiation therapy safer and more efficient.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

TH-CD-202-06: A Method for Characterizing and Validating Dynamic Lung Density Change During Quiet Respiration

Purpose: To obtain a functional relationship that calibrates the lung tissue density change under free breathing conditions through correlating Jacobian values to the Hounsfield units. Methods: Free-breathing lung computed tomography images were acquired using a fast helical CT protocol, where 25 scans were acquired per patient. Using a state-of-the-art deformable registration algorithm, a set of the deformation vector fields (DVF) was generated to provide spatial mapping from the reference image geometry to the other free-breathing scans. These DVFs were used to generate Jacobian maps, which estimate voxelwise volume change. Subsequently, the set of 25 corresponding Jacobian and voxel intensity in Hounsfield units (HU) were collected and linear regression was performed based on the mass conservation relationship to correlate the volume change to density change. Based on the resulting fitting coefficients, the tissues were classified into parenchymal (Type I), vascular (Type II), and soft tissue (Type III) types. These coefficients modeled the voxelwise density variation during quiet breathing. The accuracy of the proposed method was assessed using mean absolute difference in HU between the CT scan intensities and the model predicted values. In addition, validation experiments employing a leave-five-out method were performed to evaluate the model accuracy. Results: The computed mean model errors were 23.30±9.54 HU, 29.31±10.67 HU, and 35.56±20.56 HU, respectively, for regions I, II, and III, respectively. The cross validation experiments averaged over 100 trials had mean errors of 30.02 ± 1.67 HU over the entire lung. These mean values were comparable with the estimated CT image background noise. Conclusion: The reported validation experiment statistics confirmed the lung density modeling during free breathing. The proposed technique was general and could be applied to a wide range of problem scenarios where accurate dynamic lung density information is needed. This work was supported in part by NIH R01 CA0096679.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Analysis of Errors in Recording and Reading of a Holographic Prism on Photothermorefractive Glass

The influence of deviation of recording and reading conditions of multiplex Bragg gratings from calculated values on the parameters of restorable fan of beams of a holographic prism (HP) formed by Bragg gratings in photothermorefractive glass is analyzed. Deviations are specified either as a rotation of the sample around one of three orthogonal axes Oxyz or as simultaneous rotation of the sample around two axes. It is shown that errors in the sample installation do not affect quality of the HP in recording if all gratings are recorded with the same deviation from an ideal position. However, difference in errors at the recording of each grating results is a reduction of flatness of fan of the HP and a loss of its working capacity. Ultimate values of errors of rotation around the Ox and Oy axes allowing one to maintain HP functionality, i.e., simultaneous reconstruction of all its beams, are calculated. It is established that, in the case of an ideally recorded HP, errors in the stage of reading may result in twisting the fan and disrupting its flatness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Refine your search to explore more results.