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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Non-smooth Bayesian optimization in tuning scientific applications

Tuning algorithmic parameters to optimize the performance of large, complicated computational codes is an important problem involving finding the optima and identifying regimes defined by non-smooth boundaries in black-box functions. Within the Bayesian optimization framework, the Gaussian process surrogate model produces smooth mean functions, but functions in the tuning problem are often non-smooth, which is exacerbated by the fact that we usually have limited sequential samples from the black-box function. Here, motivated by these issues encountered in tuning, we propose a novel Gaussian process model called a clustered Gaussian process (cGP), where the components are dynamically updated by clustering. In our studies, the performance of cGP can be better than stationary GPs in nearly 90% of the experiments and better than non-stationary GPs in nearly 70% of the repeated experiments while requiring less computational cost. cGP provides a novel approach for dynamic GP, computes more efficiently than recursive partitioning, and discovers non-smoothness regimes. We provide extensive experiments including high-performance computing (HPC) and industrial simulation functions to show the effectiveness of our methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Constraining Cosmology with Simulation-based inference and Optical Galaxy Cluster Abundance

We test the robustness of simulation-based inference (SBI) in the context of cosmological parameter estimation from galaxy cluster counts and masses in simulated optical datasets. We construct ``simulations'' using analytical models for the galaxy cluster halo mass function (HMF) and for the observed richness (number of observed member galaxies) to train and test the SBI method. We compare the SBI parameter posterior samples to those from an MCMC analysis that uses the same analytical models to construct predictions of the observed data vector. The two methods exhibit comparable performance, with reliable constraints derived for the primary cosmological parameters, ($\Omega_m$ and $\sigma_8$), and richness-mass relation parameters. We also perform out-of-domain tests with observables constructed from galaxy cluster-sized halos in the Quijote simulations. Again, the SBI and MCMC results have comparable posteriors, with similar uncertainties and biases. Unsurprisingly, upon evaluating the SBI method on thousands of simulated data vectors that span the parameter space, SBI exhibits worsened posterior calibration metrics in the out-of-domain application. We note that such calibration tests with MCMC is less computationally feasible and highlight the potential use of SBI to stress-test limitations of analytical models, such as in the use for constructing models for inference with MCMC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Micro-cantilever beam experiments and modeling in porous polycrystalline UO 2

Understanding the impact of microstructure on the thermo-mechanical behavior of oxide nuclear fuels is vital to predicting their performance through multiscale models. Evaluating the mechanical properties at the sub-grain length scale is key to developing these multiscale models. In this work, 3D finite element (FE) models were constructed to simulate the micrometer-scale bending of micro-cantilever beams fabricated using porous polycrystalline uranium dioxide (UO 2 ) and tested at room temperature. Here, the results showed that the porosity and elastic anisotropy of individual grains can play a significant role in determining the effective mechanical properties of the material deduced from the tests. Specifically, the porosity had a non-negligible effect, given that the pore size was of the same order of magnitude as the dimensions of the micro-beams. Correlations between load-deflection data, pore location, and elastic properties (effective Young's modulus) were investigated using UO 2 micro-beam FE models, where pore clusters were included and placed at different locations along the length of the beam. Results indicated that the presence of pore clusters near the substrate, i.e., the clamp of the micro-cantilever beam, has the strongest effect on the load-deflection behavior, with the porosity leading to a reduction of stiffness that is the largest for any location of the pore clusters. Furthermore, it was also found that pore clusters located towards the middle of the span and close to the end of the beam have a comparatively small effect on the load-deflection behavior. Therefore, it is concluded that accurate estimates of Young's modulus can be obtained from micro-cantilever experiments after accounting for porosity on the one third of the beam length close to the clamp. This, in turn, provides an avenue to improve microscale experiments and their analysis in porous, anisotropic elastic materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Challenges of standard halo models in constraining galaxy properties from cosmic infrared background anisotropies

The halo model, combined with halo occupation distribution (HOD) prescriptions, is widely used to interpret cosmic infrared background (CIB) anisotropies and extract physical information about star-forming galaxies and their connection to large-scale structures. Recent CIB-specific implementations of the halo model have adopted more physical parameterizations. However, the extent to which these models can reliably recover meaningful physical parameters remains uncertain. We assessed whether the current parameterization of CIB halo models is sufficient to recover astrophysical quantities, such as star formation efficiency, η(M h , z), and halo mass at which the peak of star formation efficiency occurs, M max , when fit to mock data. We also assessed whether discrepancies arise from assumptions about galaxy emission (the HOD ingredients) or from more fundamental components in the halo model, such as bias and matter clustering. We fit the M21 CIB HOD model, implemented within the halo model framework, to mock CIB power spectra and star formation rate density (SFRD) data generated from the SIDES-Uchuu simulation, and compared the best-fit parameters to the known simulation inputs. We then repeated the analysis using a simplified version of the simulation (SSU), explicitly designed to match the HOD assumptions. A detailed comparison of model and simulation outputs was carried out to trace the origin of observed discrepancies. While the M21 HOD model provides a good fit to the mock data, it failed to recover the intrinsic parameters accurately, particularly the halo mass at which star formation efficiency peaks. This mismatch persists even when fitting data generated with the same model assumptions. We find strong agreement (within 5%) in the emission-related components (SFRD, emissivity), but observe a scale- and redshift-dependent offset exceeding 20% in the two-halo term of the CIB power spectrum. This likely arises from limitations in the treatment of halo bias and matter clustering within the linear approximation. Additionally, incorporating scatter in the SFR–halo mass relation and the spectral energy distribution (SED) templates significantly affects the shot noise (∼50%), but has only a modest impact (less than 10%) on the clustered component. These results suggest that recovering physical parameters from CIB clustering requires improvements to the cosmological ingredients of the halo model framework, such as adopting scale-dependent halo bias and nonlinear matter power spectra in addition to careful modeling of emission physics.

cosmic background radiation↗
DOE OSTI2014

A near ambient pressure XPS study of subnanometer silver clusters on Al 2 O 3 and TiO 2 ultrathin film supports

Here, we have investigated model systems of silver clusters with different sizes (3 and 15 atoms) deposited on alumina and titania supports using ambient pressure X-ray photoelectron spectroscopy. The electronic structures of silver clusters and support materials are studied upon exposure to various atmospheres (ultrahigh vacuum, O 2 and CO) at different temperatures. Compared to bulk silver, the binding energies of silver clusters are about 0.55 eV higher on TiO 2 and 0.95 eV higher on Al 2 O 3 due to the final state effect and the interaction with supports. No clear size effect of the silver XPS peak is observed on different silver clusters among these samples. Silver clusters on titania show better stability against sintering. Al 2p and Ti 2p core level peak positions of the alumina and titania support surfaces change upon exposure to oxygen while the Ag 3d core level position remains unchanged. We discuss the origin of these core level shifts and their implications for catalytic properties of Ag clusters.

36 MATERIALS SCIENCE↗
NASA NTRS1992

The contribution of galaxy clusters to the soft X-ray background

The present paper examines models for the expected contribution to the X-ray background (XRB) from clusters of galaxies in a flat universe with a spectrum of fluctuations corresponding to the standard cold dark matter picture and for a power-law spectrum P(k) varies as k sup n with n = -2. A self-similar scaling model for clusters proposed by Kaiser (1986) is presented, along with several variants. Photon statistics from synthesized maps of deep Einstein fields show a granularity similar to that deduced by Hamilton and Helfand (1987) from the Einstein data but overproduces by a large factor the number of discrete sources observed as clusters, and the fluctuation limit derived from the recent correlation analyses of the background. Two alternative models are designed to be consistent with the local luminosity function data; for these, expected deep images for the Rosat satellite are generated. Clusters of galaxies should be a significant source of background at energies around 2 keV, and it is proposed that clusters of galaxies contribute up to 30 percent of the unresolved component.

Blanchard, A.↗
DOE OSTI2018

First principles study of the structural, electronic, and optical properties of Sn 2+ -doped ZnO–P 2 O 5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]

The atomic-structural, electronic, and optical properties of Sn-doped ZnO–P 2 O 5 glasses are examined using combined semi-empirical and density functional theory calculations. From model structures for two different ZnO–P 2 O 5 glass compositions, it is found that these glasses consist of nearly ideal tetrahedral PO 4 unit and largely distorted ZnO 4 and ZnO 5 units. The concentration of ZnO 5 units is calculated to increase and exceed that of ZnO 4 as the amount of ZnO in the glass is increased. Also, the concentration of terminal oxygen atoms shared by two Zn neighbors is largely increased for 70ZnO:30P 2 O 5 (70:30) glass compared to 60:40 glass, which can be rationalized by electrostatic bond strength calculations. Regarding medium-range order, calculations show that Q 1 and Q 2 structures (where Q n refers to structures containing n bridging oxygen atoms on PO 4 tetrahedra) are dominant for the 60:40 glass, while Q 0 and Q 1 prevail for the 70:30 glass, in good agreement with experimental observations. For the Sn-doped ZnO–P 2 O 5 glass, various Sn coordination geometries are found, with trigonal pyramidal SnO 3 and largely distorted pyramidal SnO 4 configurations being dominant and a small fraction of two-fold and five-fold coordinated Sn configurations also present. From combined cluster and glass model calculations, two-fold coordinated Sn are found to exhibit slightly smaller optical transition energy than three-fold and four-fold coordinated Sn. However, local variations in coordination structures throughout the glass likely result in a broad singlet transition (S 0 →S 1 ) around 5.4 eV for all the different Sn configurations. Finally, a triplet transition (S 0 →T 1 ) driven by spin-orbit coupling can occur around 4.5 – 4.8 eV, but the magnitude of this transition is predicted to be much smaller than the spin-allowed singlet transition.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Binary interactions as a possible scenario for the formation of multiple stellar populations in globular clusters

Observations have revealed the presence of multiple stellar populations in globular clusters (GCs) that exhibit wide abundance variations and multiple sequences in the Hertzsprung-Russell (HR) diagram. We present a scenario for the formation of multiple stellar populations in GCs. In this scenario, initial GCs are single-generation clusters, and our model predicts that the stars with anomalous abundances observed in GCs are merged stars and accretor stars produced by binary interactions—rapidly rotating stars at the moment of their formation—and that these stars are more massive than normal single stars in the same evolutionary stage. We find that, due to their own evolution, these rapidly rotating stars have surface abundances, effective temperatures, and luminosities that are different from normal single stars in the same evolutionary stage. This stellar population of binaries reproduces two important points of observational evidence of multiple stellar populations: a Na-O anticorrelation and multiple sequences in the HR diagram. This evidence suggests that binary interactions may be a possible scenario for the formation of multiple stellar populations in GCs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Structural transition in sputter-deposited amorphous germanium films by aging at ambient temperature

The structure of amorphous Ge (a-Ge) films prepared by sputter-deposition and the effects of aging at ambient temperature and pressure were studied by pair-distribution-function (PDF) analysis from electron scattering and molecular dynamics simulations. The PDFs of the as-deposited and aged samples for 3–13 months showed that the major peaks for Ge-Ge bonds decrease in intensity and broaden with aging for up to 7 months. In the PDFs of a-Ge of molecular dynamics simulation obtained by quenching liquid at different rates, the major peak intensities of a slowly cooled model are higher than those of a rapidly cooled model. Analyses on short- and medium-range configurations show that the slowly cooled model includes a certain amount of medium-range ordered (MRO) clusters, while the rapidly cooled model includes liquid-like configurations rather than MRO clusters. The similarity between experimental and computational PDFs implies that as-deposited films are similar in structure to the slowly cooled model, whereas the fully aged films are similar to the rapidly cooled model. It is assumed that as they undergo room-temperature aging, the MRO clusters disintegrate and transform into liquid-like regions in the same matrix. This transition in local configurations is discussed in terms of instability and the non-equilibrium of nanoclusters produced by a vapor-deposition process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A GRAVITATIONAL DOUBLE-SCATTERING MECHANISM FOR GENERATING HIGH-VELOCITY OBJECTS DURING HALO MERGERS

We present a dynamical model that describes how halo particles can receive a significant energy kick from the merger between their own host halo and a target halo. This could provide a possible explanation for some high-velocity objects, including extended systems like globular clusters (GCs). In the model we especially introduce a double-scattering mechanism, where a halo particle receives a significant part of its total energy kick by first undergoing a gravitational deflection by the target halo and subsequently by its original host halo. This generates an energy kick that is due to the relative velocity between the halos during the deflections. We derive analytically the total kick energy of the particle, which is composed of energy from the double-scattering mechanism and tidal fields, as a function of its position in its original host halo just before merger. In the case of a 1:10 merger, we find that the presented mechanisms can easily generate particles with a velocity approximately two times the virial velocity of the target halo. This motivates us to suggest that the high velocity of the recently discovered GC HVGC-1 can be explained by a head-on halo merger. Finally, we illustrate the orbital evolution of high-velocity particles outside the virial sphere of the target halo by solving the equation of motion in an expanding universe. We find a sweet spot around a scale factor of 0.3-0.5 for ejecting particles into large orbits, which can easily reach beyond approximately five virial radii.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2013

NASA Tech Briefs, July 2013

Dielectrophoresis-Based Particle Sensor Using Nanoelectrode Arrays; Multi-Dimensional Damage Detection for Surfaces and Structures; ULTRA: Underwater Localization for Transit and Reconnaissance Autonomy; Autonomous Cryogenic Leak Detector for Improving Launch Site Operations; Submillimeter Planetary Atmospheric Chemistry Exploration Sounder; Method for Reduction of Silver Biocide Plating on Metal Surfaces; Silicon Micromachined Microlens Array for THz Antennas; Forward-Looking IED Detector Ground Penetrating Radar; Fully Printed, Flexible, Phased Array Antenna for Lunar Surface Communication, Battery Charge Equalizer with Transformer Array; An Efficient, Highly Flexible Multi-Channel Digital Downconverter Architecture; Dimmable Electronic Ballast for a Gas Discharge Lamp; Conductive Carbon Nanotube Inks for Use with Desktop Inkjet Printing Technology; Enhanced Schapery Theory Software Development for Modeling Failure of Fiber-Reinforced Laminates; High-Performance, Low-Temperature-Operating, Long-Lifetime Aerospace Lubricants; Carbon Nanotube Microarrays Grown on Nanoflake Substrates; Differential Muon Tomography to Continuously Monitor Changes in the Composition of Subsurface Fluids; Microgravity Drill and Anchor System; 20 Granular Media-Based Tunable Passive Vibration Suppressor; 21 Miga Aero Actuator and 2D Machined Mechanical Binary Latch; Micro-XRF for In Situ Geological Exploration of Other Planets; Hydrogen-Enhanced Lunar Oxygen Extraction and Storage Using Only Solar Power; Uplift of Ionospheric Oxygen Ions During Extreme Magnetic Storms; Miniaturized, High-Speed, Modulated X-Ray Source; Hollow-Fiber Spacesuit Water Membrane Evaporator 25 High-Power Single-Mode 2.65-micrometers InGaAsSb/AlInGaAsSb Diode Lasers; Optical Device for Converting a Laser Beam Into Two Co-aligned but Oppositely Directed Beams; A Hybrid Fiber/Solid-State Regenerative Amplifier with Tunable Pulse Widths for Satellite Laser Ranging; X-Ray Diffractive Optics; SynGenics Optimization System (SynOptSys); 29 CFD Script for Rapid TPS Damage Assessment; radEq Add-On Module for CFD Solver Loci-CHEM; Science Opportunity Analyzer (SOA) Version 8; 30 Autonomous Byte Stream Randomizer; Distributed Engine Control Empirical/Analytical Verification Tools; Dynamic Server-Based KML Code Generator Method for Level-of-Detail Traversal of Geospatial Data; Automated Planning of Science Products Based on Nadir Overflights and Alerts for Onboard and Ground Processing; Linked Autonomous Interplanetary Satellite Orbit Navigation; Risk-Constrained Dynamic Programming for Optimal Mars Entry, Descent, and Landing; Scheduling Operations for Massive Heterogeneous Clusters; Deepak Condenser Model (DeCoM); Flight Software Math Library; Recirculating 1-K-Pot for Pulse-Tube Cryostats; 35 Method for Processing Lunar Regolith Using Microwaves; Wells for In Situ Extraction of Volatiles from Regolith (WIEVR); and Estimating the Backup Reaction Wheel Orientation Using Reaction Wheel Spin Rates Flight Telemetry from a Spacecraft.

Source record↗
DOE OSTI2026

Statistical imprints of wave-like dark matter on multiply-imaged galaxies in strong cluster lenses from JWST

Wave-like dark matter ($ψ$DM) is an elusive dark matter (DM) candidate. The model, often also called fuzzy or ultralight DM, proposes that DM is an extremely light ($m\sim10^{-22}$ eV) boson and thereby has a kpc-scale de Broglie wavelength. Hence, interference of DM gives rise to sub-galactic density fluctuations that can be studied with strong gravitational lensing. In this paper, we use the residual power spectrum, $\mathrm{P}_δ(k)$, as a probe of $ψ$DM, which quantifies deviations from smooth lensing predictions, measured from multiply-imaged galaxies in strong cluster lenses. The key idea is that imprinted in these deviations are lensing distortions from DM substructure, which can be harnessed statistically to distinguish among DM theories. We simulate JWST-quality mock observations of strong gravitational lensing in galaxy clusters, modeling line-of-sight DM substructure within $ψ$DM and the standard cold dark matter (CDM) paradigms. Using mock deep observations ($\sim$ 20 hours), we find that $\mathrm{P}_δ(k)$ is sensitive to both $ψ$DM particle mass and fluctuation amplitude, and can distinguish $ψ$DM fluctuations from CDM subhalos. We demonstrate that $\mathrm{P}_δ(k)$ can be measured directly from data by modeling the smooth lensing with a local Curved Arc Basis formalism. With realistic modeling systematics, we find a statistically significant separation between $ψ$DM and CDM across $1 \lesssim k \lesssim 11\,\mathrm{kpc}^{-1}$ -- offering an independent probe of the wave-like nature of DM complementary to existing constraints.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗
DOE OSTI2014

NuSTAR observations of the bullet cluster: constraints on inverse Compton emission

The search for diffuse non-thermal inverse Compton (IC) emission from galaxy clusters at hard X-ray energies has been undertaken with many instruments, with most detections being either of low significance or controversial. Because all prior telescopes sensitive at E > 10 keV do not focus light and have degree-scale fields of view, their backgrounds are both high and difficult to characterize. The associated uncertainties result in lower sensitivity to IC emission and a greater chance of false detection. In this work, we present 266 ks NuSTAR observations of the Bullet cluster, which is detected in the energy range 3-30 keV. NuSTAR's unprecedented hard X-ray focusing capability largely eliminates confusion between diffuse IC and point sources; however, at the highest energies, the background still dominates and must be well understood. To this end, we have developed a complete background model constructed of physically inspired components constrained by extragalactic survey field observations, the specific parameters of which are derived locally from data in non-source regions of target observations. Applying the background model to the Bullet cluster data, we find that the spectrum is well—but not perfectly—described as an isothermal plasma with kT = 14.2 ± 0.2 keV. To slightly improve the fit, a second temperature component is added, which appears to account for lower temperature emission from the cool core, pushing the primary component to kT ∼ 15.3 keV. We see no convincing need to invoke an IC component to describe the spectrum of the Bullet cluster, and instead argue that it is dominated at all energies by emission from purely thermal gas. The conservatively derived 90% upper limit on the IC flux of 1.1 × 10{sup –12} erg s{sup –1} cm{sup –2} (50-100 keV), implying a lower limit on B ≳ 0.2 μG, is barely consistent with detected fluxes previously reported. In addition to discussing the possible origin of this discrepancy, we remark on the potential implications of this analysis for the prospects for detecting IC in galaxy clusters in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1982

Molecular-orbital model for metal-sapphire interfacial strength

Self-consistent-field X-Alpha scattered-wave cluster molecular-orbital models have been constructed for transition and noble metals (Fe, Ni, Cu, and Ag) in contact with a sapphire (Al2O3) surface. It is found that a chemical bond is established between the metal d-orbital electrons and the nonbonding 2p-orbital electrons of the oxygen anions on the Al2O3 surface. An increasing number of occupied metal-sapphire antibonding molecular orbitals explains qualitatively the observed decrease of contact shear strength through the series Fe, Ni, Cu, and Ag.

Johnson, K. H.↗
DOE OSTI2023

DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Local atomic configurations in mechanically alloyed amorphous (FeCoNi) 70 Ti 10 B 20 powders

Here, the atomic structure of amorphous (FeCoNi) 70 Ti 10 B 20 alloy synthesized by mechanical alloying was investigated using high energy synchrotron X-ray diffraction and inverse Monte Carlo simulations of pair distribution functions. Empirical potential structure refinement indicates a chemical short-range order at the length scales of 2.1–2.5 Å via local atomic arrangements forming deformed bcc-like clusters. The structural model obtained was described by bond lengths, coordination numbers, and bond angle distribution functions determined for the first neighbor atoms by x-ray scattering supplemented with 3D Monte Carlo simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local time–space mesh refinement for simulation of elastic wave propagation in multi-scale media

This paper presents an original approach to local time–space grid refinement for the numerical simulation of wave propagation in models with localized clusters of micro-heterogeneities. The main features of the algorithm are –the application of temporal and spatial refinement on two different surfaces; –the use of the embedded-stencil technique for the refinement of grid step with respect to time; –the use of the Fast Fourier Transform (FFT)-based interpolation to couple variables for spatial mesh refinement. The latter makes it possible to perform filtration of high spatial frequencies, which provides stability in the proposed finite-difference schemes. In the present work, the technique is implemented for the finite-difference simulation of seismic wave propagation and the interaction of such waves with fluid-filled fractures and cavities of carbonate reservoirs. However, this approach is easy to adapt and/or combine with other numerical techniques, such as finite elements, discontinuous Galerkin method, or finite volumes used for approximation of various types of linear and nonlinear hyperbolic equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗