Search NASA⌕ Search

SEARCH · Search NASA

Results for “method development”

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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Comparing storm resolving models and climates via unsupervised machine learning

Global storm-resolving models (GSRMs) have gained widespread interest because of the unprecedented detail with which they resolve the global climate. However, it remains difficult to quantify objective differences in how GSRMs resolve complex atmospheric formations. This lack of comprehensive tools for comparing model similarities is a problem in many disparate fields that involve simulation tools for complex data. To address this challenge we develop methods to estimate distributional distances based on both nonlinear dimensionality reduction and vector quantization. Our approach automatically learns physically meaningful notions of similarity from low-dimensional latent data representations that the different models produce. This enables an intercomparison of nine GSRMs based on their high-dimensional simulation data (2D vertical velocity snapshots) and reveals that only six are similar in their representation of atmospheric dynamics. Furthermore, we uncover signatures of the convective response to global warming in a fully unsupervised way. Our study provides a path toward evaluating future high-resolution simulation data more objectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

First-order and gradual phase transitions of ethane confined in MCM-41

The first-order phase transition of ethane confined in MCM-41, i.e., capillary condensation, has been measured using an isochoric cooling procedure by differential scanning calorimetry (DSC) under conditions ranging from 206 K and 1.1 bar up to the pore critical point (PCP). The PCP has also been determined using the three-line method developed earlier based on the vanishing heat of phase transition. As in the bulk phase, no first-order phase transition can occur above the critical point, which also implies that vapor can transform into liquid gradually by following a path around the critical point through the supercritical region. For the first time, the gradual phase transition is demonstrated with ethane in MCM-41, which is achieved through a multistep process with paths proceeding around the PCP without crossing the capillary-condensation curve. Finally, the occurrence of the gradual phase transition in nanopores, thus the confined supercriticality, is confirmed while our consistent DSC measurements are also well demonstrated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Clustering of CODEX clusters

The clustering of galaxy clusters links the spatial nonuniformity of dark matter halos to the growth of the primordial spectrum of perturbations. The amplitude of the clustering signal is widely used to estimate the halo mass of astrophysical objects. The advent of cluster mass calibrations enables using clustering in cosmological studies. Aims. We analyze the autocorrelation function of a large contiguous sample of galaxy clusters, the Constrain Dark Energy with X-ray (CODEX) sample, in which we take particular care of cluster definition. These clusters were X-ray selected using the ROentgen SATellite All-Sky Survey and then identified as galaxy clusters using the code redMaPPer run on the photometry of the Sloan Digital Sky Survey. We develop methods for precisely accounting for the sample selection effects on the clustering and demonstrate their robustness using numerical simulations. Methods. Using the clean CODEX sample, which was obtained by applying a redshift-dependent richness selection, we computed the two-point autocorrelation function of galaxy clusters in the 0.1 < z < 0.3 and 0.3 < z < 0.5 redshift bins. We compared the bias in the measured correlation function with values obtained in numerical simulations using a similar cluster mass range. Results. By fitting a power law, we measured a correlation length r 0 = 18.7 ± 1.1 and slope γ = 1.98 ± 0.14 for the correlation function in the full redshift range. By fixing the other cosmological parameters to their nine-year Wilkinson Microwave Anisotropy Probe values, we reproduced the observed shape of the correlation function under the following cosmological conditions: Ω m0 = $0.22_{-0.03}^{+0.04}$ and S 8 = σ 8 (Ω m0 /0.3)0.5 = $0.85_{-0.08}^{+0.10}$ with estimated additional systematic errors of σ Ω m0 = 0.02 and σS 8 = 0.20. We illustrate the complementarity of clustering constraints by combining them with CODEX cosmological constraints based on the X-ray luminosity function, deriving Ωm = 0.25 ± 0.01 and σ 8 = $0.81_{-0.02}^{+0.01}$ with an estimated additional systematic error of σ Ω m0 = 0.07 and σ σ8 = 0.04. The mass calibration and statistical quality of the mass tracers are the dominant source of uncertainty.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Barium stars as tracers of s -process nucleosynthesis in AGB stars

Barium (Ba) stars help to verify asymptotic giant branch (AGB) star nucleosynthesis models since they experienced pollution from an AGB binary companion and thus their spectra carry the signatures of the slow neutron capture process (s process). For a large number (180) of Ba stars, we searched for AGB stellar models that match the observed abundance patterns. We aim to uncover any systematic deviations of the sample abundances from the predictions of the nucleosynthesis models. We employed three machine learning algorithms as classifiers: a Random Forest method, developed for this work, and the two classifiers used in our previous study. Compared to that work, we also expanded our observational sample with 11 Ba stars available in the supersolar metallicity range. We studied the statistical behaviour of the different s-process elements in the observational sample to investigate if the AGB models systematically under- or overpredict the abundances observed in the Ba stars and show the results in the form of violin plots of the residuals between spectroscopic abundances and model predictions. We inspected the correlations between the observed [Fe/H], the s-process elemental abundances, and the residuals. We employed the [Zr/Fe] and [Nb/Fe] abundances as a thermometer to constrain the operational temperature that rules the production of these elements in the sample stars, assuming a steady-state s process. We also investigated the mass distribution of the identified polluter AGB stars and the behaviour of the δ parameter, which describes the fraction of accreted AGB material relative to the Ba star envelope. We find a significant trend in the residuals that implies an underproduction of the elements just after the first s-process peak (Nb, Mo, and Ru) in the models relative to the observations. This may originate from a neutron-capture process (e.g. the intermediate neutron-capture process, i process) not yet included in the AGB models of metallicity from solar to roughly 1/5 solar, corresponding to the range of the Ba stars. Correlations are found between the residuals of these peculiar elements, suggesting a common origin for the deviations from the models. In addition, there is a weak metallicity dependence of the residuals of these elements. The s-process temperatures derived with the [Zr/Fe] – [Nb/Fe] thermometer have an unrealistic value for the majority of our stars. The most likely explanation is that at least a fraction of these elements are not produced in a steady-state s process, and instead may be due to processes not included in the AGB models. The mass distribution of the identified models confirms that our sample of Ba stars was polluted by low-mass AGB stars (< 4 M ⊙ ). Most of the matching AGB models require low accreted mass, but a few systems with high accreted mass are needed to explain the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Covariance of PFNS Results from the Chi-Nu Experiment

The prompt fission neutron spectrum (PFNS) from neutron-induced fission is a fundamental quantity for the behavior of nuclear reactors, and has been measured many times on a wide variety of nuclei and covering different ranges of incident and emitted neutron energies. However, results from past measurements are frequently called into question in modern nuclear data evaluations because of a lack of thorough experimental documentation and incomplete uncertainty analyses. The Chi-Nu experiment at Los Alamos National Laboratory was designed to produce high-precision measurements of the PFNS of major actinides over a wide range of incident and emitted neutron energies, and with the documentation and covariance analysis required to ensure that the results of this experiment maintain their impact long into the future, thereby avoiding this pitfall of past measurements. In this work we describe the Chi-Nu experiment along with summaries of the treatment of and methods developed to address two important components of the analysis of Chi-Nu data: random-coincidence backgrounds and MCNP simulations. Furthermore, we describe the first results for correlations not just between all data points collected on a single target nucleus, but also between all data points from separate Chi-Nu measurements on 235 U and 239 Pu. These correlations are important for accurately calculating ratios of the PFNS from one actinide to another, which are rare and can be informative for nuclear data evaluation efforts.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Decay spectroscopy in the neutron-rich Mo–Ru–Pd region

A leading challenge of nuclear-structure research is to understand the properties of nuclides of extreme isospin. Experiments at radioactive-ion-beam facilities, such as the Facility for Rare Isotope Beams in the US, may answer key questions that address diverse topics including fundamental nuclear physics, stellar nucleosynthesis and nuclear applications. The neutron-rich Mo–Ru–Pd (Z = 42 – 46) nuclides are hypothesised to exhibit triaxial-oblate deformation. We performed an experiment with the Facility for Rare Isotope Beams Decay Station initiator (FDSi) to study the structure and decay properties of nuclides in this region. Over 100 different nuclides have been identified in a preliminary analysis of the data. This work presents a first look at several examples between Rb (Z = 37) and Ag (Z = 47). Performance of the FDSi and methods developed to measure ground-state and excited-state lifetimes are presented, and plans for future work are also discussed.

Allmond, James [ORNL] (ORCID:0000000165338721)↗
DOE OSTI2020

Experimental determination of the thermal, turbulent, and rotational ion motion and magnetic field profiles in imploding plasmas

A tutorial is presented on advances in spectroscopic diagnostic methods developed for measuring key plasma properties in pulsed-power systems such as Z-pinches, magnetized-plasma compression devices, ion and electron diodes, and plasma switches. The parameters measured include the true ion temperature in Z-pinch implosions, which led to a discovery that much of the ion kinetic energy at stagnation is stored in hydrodynamic rather than in thermal motion. This observation contributed a new important insight into the understanding of the ion thermalization at stagnation and stimulated further investigations of turbulence at stagnation, discussed here too. The second part of this tutorial is devoted to the development of measurements for magnetic-field distributions in Z-pinches and in other pulsed-power systems, as well as their use in studying the plasma dynamics, resistivity, and pressure and energy balance. The latter study raises intriguing questions on the implosion process. In particular, in Z-pinches, the current during stagnation was found to largely flow at relatively large radii, outside the stagnation region. The magnetic-field measurements also enable investigations into the compression of a pre-magnetized cylindrical plasma that uncover striking phenomena related to the current flow, where the current was found to redistribute toward the outer regions during the implosion. Observation of the rotation of the magnetized plasma is also discussed. Lastly, experimental and theoretical investigations of a non-diffusive fast penetration of magnetic field into a low-density plasma, including its effect on the plasma dynamics, are described

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Challenges and transformative opportunities in superconductor vortex physics

In superconductors, the motion of vortices introduces unwanted dissipation that is disruptive to applications. Fortunately, material defects can immobilize vortices, acting as vortex pinning centers, which engenders dramatic improvements in superconductor material properties and device operation. This has motivated decades of research into developing methods of tailoring the disorder landscape in superconductors to increase the strength of vortex pinning. Yet, efficacious materials engineering still eludes us. The electromagnetic properties of real (disordered) superconducting materials cannot yet be reliably predicted, such that designing superconductors for applications remains a largely inefficient process of trial and error. This is ultimately due to large gaps in our knowledge of vortex dynamics: the field is challenged by the extremely complex interplay between vortex elasticity, vortex-vortex interactions, and material disorder. Here, we review obstacles and recent successes in understanding and controlling vortex dynamics in superconducting materials and devices. We further identify major open questions and discuss opportunities for transformative research in the field. This includes improving our understanding of vortex creep, determining and reaching the ceiling for the critical current, advanced microscopy to garner accurate structure-property relationships, frontiers in predictive simulations and the benefits of artificial intelligence, as well as controlling and exploiting vortices in quantum information applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Background measurement methods for opacity experiments conducted at the Z facility

Laboratory experiments typically test opacity models by measuring spectrally resolved transmission of a sample using bright backlight radiation. A potential problem is that any unaccounted background signal contaminating the spectrum will artificially reduce the inferred opacity. Methods developed to measure background signals in opacity experiments at the Sandia Z facility are discussed. Preliminary measurements indicate that backgrounds are 9%–11% of the backlight signal at wavelengths less than 10 Å. Background is thus a relatively modest correction for all Z opacity data published to date. Future work will determine how important background is at longer wavelengths.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Effects of laser-annealing on fixed-frequency superconducting qubits

As superconducting quantum processors increase in complexity, techniques to overcome constraints on frequency crowding are needed. The recently developed method of laser-annealing provides an effective post-fabrication method to adjust the frequency of superconducting qubits. In this work, we present an automated laser-annealing apparatus based on conventional microscopy components and demonstrate preservation of highly coherent transmons. In addition, we perform noise spectroscopy to investigate the change in defect features, in particular, two-level system defects, after laser-annealing. Finally, we present a local heating model as well as demonstrate aging stability for laser-annealing on the wafer scale. Our work constitutes an important step toward both understanding the underlying physical mechanism and scaling up laser-annealing of superconducting qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Measurement of 2D density profiles using a second-harmonic, dispersion interferometer

A second-harmonic, dispersion interferometer is used to image large-area (≃5 cm 2 ) plasma-jet and gas-jet density profiles. Achromatic telescopes magnify the diameters of the primary-laser beam (1064 nm) and its second-harmonic (532 nm) before probing the sample and de-magnify the beam diameters after the sample, where the primary beam transfers its phase change to a second, second-harmonic beam, allowing the sample’s dispersive-phase change to be measured between two, orthogonally polarized second harmonic beams. The telescopes produce an azimuthally symmetric, dispersive-phase shift in the sample + background phase-change image and in the background phase-change image, which is removed by digital subtraction. The interferometer’s performance was verified using standard-optical components as dispersive elements (BK7 lenses and wedge plates), resolving a minimum, phase-change sensitivity of ΔΦ min ≳ 15 mrad and spatial resolution of Δx res ≃ 100 μm. The phase change produced by unknown-density objects (a pulsed-plasma-jet and a pulsed-gas-jet) was measured, and their data were used to recover the original, 2D density profiles using an inverse Abel transform: peak-number density, N gas ≃ 6 × 10 20 cm –3 and N e ≃ 5 × 10 16 cm –3 ; line-integrated density, ∫N gas dl ~ 2 × 10 19 cm –2 and ∫N e dl ~ 1 × 10 16 cm –2 . The techniques and methods developed here are scalable to even larger probe-beam diameters and frame-capture rates, leading to a diagnostic capability that is well-suited for applications involving the real-time measurement of density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Digital twins and deep learning segmentation of defects in monolayer MX 2 phases

Developing methods to understand and control defect formation in nanomaterials offers a promising route for materials discovery. Monolayer MX 2 phases represent a particularly compelling case for defect engineering of nanomaterials due to the large variability in their physical properties as different defects are introduced into their structure. However, effective identification and quantification of defects remain a challenge even as high-throughput scanning transmission electron microscopy methods improve. This study highlights the benefits of employing first principles calculations to produce digital twins for training deep learning segmentation models for defect identification in monolayer MX 2 phases. Around 600 defect structures were obtained using density functional theory calculations, with each monolayer MX 2 structure being subjected to multislice simulations for the purpose of generating the digital twins. Several deep learning segmentation architectures were trained on this dataset, and their performances evaluated under a variety of conditions such as recognizing defects in the presence of unidentified impurities, beam damage, grain boundaries, and with reduced image quality from low electron doses. Further, this digital twin approach allows benchmarking different deep learning architectures on a theory dataset, which enables the study of defect classification under a broad array of finely controlled conditions. It thus opens the door to resolving the underpinning physical reasons for model shortcomings and potentially chart paths forward for automated discovery of materials defect phases in experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Arsenic activation and compensation in single crystal CdTe bilayers

In state-of-the art polycrystalline CdTe photovoltaics, group-V dopant activation is about 2%. Low activation can create electronic defects and lead to recombination and band tail losses. To develop methods to overcome this limitation, dopant activation was systematically investigated using molecular beam epitaxy (MBE) grown single crystal bilayers of As-doped CdTe on undoped CdTe. Results suggest multiple paths for improved As-activation in polycrystalline CdTe-based devices. It was found that the carrier concentration in this MBE material saturated at ∼3 × 1016 cm−3, with high levels (>50%) of As-activation possible. High activation could be achieved with a post-growth activation temperature of ∼450 °C, when the initial doping level was below the saturation level. However, at typical polycrystalline As incorporation levels (>5 × 1016 cm−3), the excess As is inactive or compensating, requiring elevated temperatures (500–600 °C) to achieve high activation. Oxygen in the annealing ambient was detrimental, while the effect of CdCl2 in the ambient is more case-dependent. A 575 °C activation anneal was combined with a 450 °C CdCl2 treatment to better understand the implications for polycrystalline CdTe. Interestingly, on highly doped samples, processes ending with a high temperature step displayed high activation, while those ending at 450 °C significantly reduced the carrier concentration (with or without CdCl2 in the ambient). Low activation can be restored with another high temperature anneal, allowing reproducible toggling between high and low activation based on the final temperature. Photoluminescence revealed the presence of donor–acceptor pairs in the low activation state that appear to be associated with a compensating defect.

14 SOLAR ENERGY↗
DOE OSTI2026

General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings

This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is often required to model molecular systems where the environment directly influences transitions and couplings between subsystem states. We systematically derive master equations for both population transfer and dissipation into individual bath components, for which we also rigorously prove energy conservation and detailed balance. The approach is based on second-order perturbation theory with respect to the subsystem–bath couplings, whose form is not limited to any specific model. The accuracy of the developed method is tested by applying it to diverse model Hamiltonians involving linearly coupled harmonic oscillator baths and comparing the outcomes against the hierarchical equations of motion (HEOM) method. Overall, our method accurately quantifies the contributions of specific bath components to the overall dissipation while significantly reducing the computational cost compared to numerically exact methods such as HEOM, thus offering a path to examine how vibronic interactions steer non-adiabatic processes in realistic chemical systems.

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

Unipolar light: existence, generation, propagation, and impact on microobjects

A review is presented of recent works on optical unipolar pulses, whose electric area (integral of the electric field strength over time) is nonzero, which determines the predominant direction of the electric field strength. It is shown that the existence of unipolar pulses does not contradict Maxwell’s equations, and that unipolar pulses can propagate in waveguides. It is emphasised that, along with the spectral, energy, and polarisation parameters, the electric area of short light pulses is also an important characteristic. The unidirectional action of these pulses on microobjects indicates that it is promising to develop methods for generating radiation with such properties. We disciuss methods for the generation, propagation, and interaction of unipolar light with classical and quantum systems, as well as methods for recording the electric area of light pulses. (invited paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Nonequilibrium statistical thermodynamics of multicomponent interfaces

Nonequilibrium interfacial thermodynamics has important implications for crucial biological, physical, and industrial-scale transport processes. Here, we discuss a theory of local equilibrium for multiphase multicomponent interfaces that builds upon the “sharp” interface concept first introduced by Gibbs, allowing for a description of nonequilibrium interfacial processes such as those arising in evaporation, condensation, adsorption, etc. By requiring that the thermodynamics be insensitive to the precise location of the dividing surface, one can identify conditions for local equilibrium and develop methods for measuring the values of intensive variables at the interface. We then use extensive, high-precision nonequilibrium molecular dynamics (NEMD) simulations to verify the theory and establish the validity of the local equilibrium hypothesis. In particular, we demonstrate that equilibrium equations of state are also valid out of equilibrium, and can be used to determine interfacial temperature and chemical potential(s) that are consistent with nonequilibrium generalizations of the Clapeyron and Gibbs adsorption equations. We also show, for example, that, far from equilibrium, temperature or chemical potential differences need not be uniform across an interface and may instead exhibit pronounced discontinuities. However, even in these circumstances, we demonstrate that the local equilibrium hypothesis and its implications remain valid. These results provide a thermodynamic foundation and computational tools for studying or revisiting a wide variety of interfacial transport phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structures and membrane interactions of native serotonin transporter in complexes with psychostimulants

The serotonin transporter (SERT) is a member of the SLC6 neurotransmitter transporter family that mediates serotonin reuptake at presynaptic nerve terminals. SERT is the target of both therapeutic antidepressant drugs and psychostimulant substances such as cocaine and methamphetamines, which are small molecules that perturb normal serotonergic transmission by interfering with serotonin transport. Despite decades of studies, important functional aspects of SERT such as the oligomerization state of native SERT and its interactions with potential proteins remain unresolved. Here, we develop methods to isolate SERT from porcine brain (pSERT) using a mild, nonionic detergent, utilize fluorescence-detection size-exclusion chromatography to investigate its oligomerization state and interactions with other proteins, and employ single-particle cryo-electron microscopy to elucidate the structures of pSERT in complexes with methamphetamine or cocaine, providing structural insights into psychostimulant recognition and accompanying pSERT conformations. Methamphetamine and cocaine both bind to the central site, stabilizing the transporter in an outward open conformation. We also identify densities attributable to multiple cholesterol or cholesteryl hemisuccinate (CHS) molecules, as well as to a detergent molecule bound to the pSERT allosteric site. Under our conditions of isolation, we find that pSERT is best described as a monomeric entity, isolated without interacting proteins, and is ensconced by multiple cholesterol or CHS molecules.

59 BASIC BIOLOGICAL SCIENCES↗