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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

SrFe{sub 0.9}Ti{sub 0.1}O{sub 3−δ}: A cluster spin glass

Graphical abstract: - Highlights: • Prepared SrFe{sub 0.9}Ti{sub 0.1}O{sub 3−δ} is in nanocrystalline form. • Arrott plot shows absence of spontaneous magnetization which rules out the possibility of long range ferromagnetic order. • AC susceptibility data is evidence of cluster spin glass. • There is no magnetic Bragg's reflection. • By substituting Ti{sup 4+}, helical antiferromagetic SrFeO{sub 3} is transformed to a cluster spin glass. - Abstract: The magnetic ground state of nanocrystalline SrFe{sub 0.9}Ti{sub 0.1}O{sub 3−δ} system has been investigated from 2 K to 300 K using AC Susceptibilty (ACS), magnetization and neutron diffraction measurements. The cusp in the temperature dependent magnetization and dispersion below T{sub max} (the temperature at which the maximum susceptibility is observed) in real part of ac susceptibility with frequency is observed. Arrott plot shows the lack of M{sub S} (spontaneous magnetization) down to 2 K, and the non-occurrence of magnetic Bragg reflections below the T{sub max} in neutron diffraction measurements, indicates the absence of long range ferro and antiferromagnetic order. The frequency dependence of T{sub max} obeys Vögel–Fulcher model establishing the cluster spin glass behavior in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2023

UNF-ST&DARDS Enhancements for RCCA Data in As-loaded Dual Purpose Cask Models

This report summarizes the work performed to enable detailed modeling of rod cluster control assembly (RCCAs) in dual purpose canisters (DPCs) in as-loaded configurations using the Used Nuclear Fuel – Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS). The goal of this project was to evaluate the reactivity impact that RCCAs have on k eff of DPCs with pressurized water reactor (PWR) fuel to potentially use the additional margin in future post-closure criticality safety analysis. This preliminary evaluation determined the number of DPCs that currently require compensatory actions prior to emplacement in a repository because of their high reactivity under post-closure criticality scenarios, which could be made acceptable by including the as-loaded RCCAs as specified in the Unified Database (UDB). This report briefly describes the modeling methods currently used within UNF-ST&DARDS and the modifications made to automate inclusion of the as-loaded RCCAs in the DPCs for post-closure criticality calculations for the loss of neutron absorber (NA) scenarios, or NA models. For the Zion site, the loss of basket scenarios, or degraded basket (DB) models, are also included. Discussion is also provided regarding the UDB data compared to available site-specific loading map data for the sites, which are specifically evaluated herein. This report compares the modifications to a similar evaluation for the Zion by site conducted by Walker as an initial validation. After the partial validation, all existing PWR sites with applicable NA models within the UDB were evaluated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Swarm intelligence–based distributed stochastic model predictive control for transactive operation of networked building clusters

To maximize potential energy and cost savings, networked clusters of local buildings are formed for energy transactions. Both centralized and distributed decision approaches were explored in past decades as a way to enable efficient transactive operations. However, online distributed stochastic transactive operation has been overlooked in the literature. To bridge gaps in the research, a bi-level distributed stochastic model predictive control framework was proposed to study the transactive operations of building clusters where a system-level agent is employed to coordinate multiple building agents at the subsystem level. The energy transaction is optimized by a marginal price-based particle swarm optimizer at the system level. Given the energy transaction decisions, each building can independently solve a scenario-based two-stage stochastic model to optimally dispatch the electricity and ancillary services for optimal energy performance. The effectiveness of the proposed framework and coordination algorithm are demonstrated in deterministic, stochastic, and online operations and compared to centralized decisions using several sets of experiments. Additionally, the proposed approach can realize autonomous transactive operation and be extended to community-level building clusters in a plug-and-play way.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2013

Quantum mechanical force field for water with explicit electronic polarization

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10{sup 6} self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across biological ion channels through membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Enhancement of the droplet nucleation in a dense supersaturated Lennard-Jones vapor

The vapor–liquid nucleation in a dense Lennard-Jones system is studied analytically and numerically. A solution of the nucleation kinetic equations, which includes the elementary processes of condensation/evaporation involving the lightest clusters, is obtained, and the nucleation rate is calculated. Based on the equation of state for the cluster vapor, the pre-exponential factor is obtained. The latter diverges as a spinodal is reached, which results in the nucleation enhancement. The work of critical cluster formation is calculated using the previously developed two-parameter model (TPM) of small clusters. A simple expression for the nucleation rate is deduced and it is shown that the work of cluster formation is reduced for a dense vapor. This results in the nucleation enhancement as well. To verify the TPM, a simulation is performed that mimics a steady-state nucleation experiments in the thermal diffusion cloud chamber. The nucleating vapor with and without a carrier gas is simulated using two different thermostats for the monomers and clusters. The TPM proves to match the simulation results of this work and of other studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The unusual smoothness of the extragalactic unresolved radio background

If the radio background is coming from cosmological sources, there should be some amount of clustering due to the large scale structure in the universe. Simple models for the expected clustering combined with the recent measurement by ARCADE-2 of the mean extragalactic temperature lead to predicted clustering levels that are substantially above upper limits from searches for anisotropy on arcminute scales using the Australia Telescope Compact Array and the Very Large Array. The rms temperature variations in the cosmic radio background appear to be more than a factor of 10 smaller (in temperature) than the fluctuations in the cosmic infrared background. It is therefore extremely unlikely that this background comes from galaxies, galaxy clusters, or any sources that trace dark matter halos at z ≲ 5, unless typical sources are smooth on arcminute scales, requiring typical sizes of several Mpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Systematically improvable multiscale solver for correlated electron systems

The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe a framework for a general multiscale method based on embedding a self-energy of a strongly correlated subsystem into a self-energy generated by a method able to treat large weakly correlated systems approximately. As an example, we present the embedding of an exact diagonalization self-energy into a self-energy generated from self-consistent second-order perturbation theory. Using a quantum impurity model, generated from a cluster dynamical mean field approximation to the two-dimensional Hubbard model, as a benchmark, we illustrate that our method allows us to obtain accurate results at a fraction of the cost of typical Monte Carlo calculations. We test the method in multiple regimes of interaction strengths and dopings of the model. Here, the general embedding framework we present avoids difficulties such as double counting corrections, frequency-dependent interactions, or vertex functions. As it is solely formulated at the level of the single-particle Green's function, it provides a promising route for the simulation of realistic materials that are currently difficult to study with other methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Probing the large-scale velocity field with clusters of galaxies

What is the role of clusters of galaxies in probing the large-scale velocity field of the universe? We investigate the distribution of peculiar velocities of clusters of galaxies in the popular low-density (omega = 0.3) flat cold dark matter (CDM) cosmological model, which best fits many large-scale structure observations. An omega = 1 CDM model is also studied for comparison. We find that clusters of galaxies are efficient tracers of the large-scale velocity field. The clusters exhibit a Maxwellian distribution of peculiar velocities, as expected from Gaussian initial density fluctuations. The cluster three-dimensional velocity distribution for the omega = 0.3 model peaks at nu approximately greater than 400 km/s and extends to high velocities of nu approximately 1200 km/s. The rms peculiar velocity of the clusters is 440 km/s. Approximately 10% of all model clusters move with high peculiar velocities nu greater or equal to 700 km/s. The observed velocity distribution of clusters of galaxies is compared with the predictions from cosmological models. The observed data exhibit a larger velocity tail than seen in the model simulations; however, due to the large observational uncertainties, the data are consistent at approximately equal to 3 sigma level with the odel predictions, and with a Gaussian initial density field. The large peculiar velocities reported for some clusters of galaxies (nu approximately greater than 3000 km/s) are likely to be overestimated, if the current model is viable.

Bahcall, Neta A.↗
DOE OSTI2012

A FIRST ESTIMATE OF RADIO HALO STATISTICS FROM LARGE-SCALE COSMOLOGICAL SIMULATION

We present a first estimate based on a cosmological gas dynamics simulation of galaxy cluster radio halo counts to be expected in forthcoming low-frequency radio surveys. Our estimate is based on a FLASH simulation of the {Lambda}CDM model for which we have assigned radio power to clusters via a model that relates radio emissivity to cluster magnetic field strength, intracluster turbulence, and density. We vary several free parameters of this model and find that radio halo number counts vary by up to a factor of two for average magnetic fields ranging from 0.2 to 3.1 {mu}G. However, we predict significantly fewer low-frequency radio halos than expected from previous semi-analytic estimates, although this discrepancy could be explained by frequency-dependent radio halo probabilities as predicted in reacceleration models. We find that upcoming surveys will have difficulty in distinguishing models because of large uncertainties and low number counts. Additionally, according to our modeling we find that expected number counts can be degenerate with both reacceleration and hadronic secondary models of cosmic-ray generation. We find that relations between radio power and mass and X-ray luminosity may be used to distinguish models, and by building mock radio sky maps we demonstrate that surveys such as LOFAR may have sufficient resolution and sensitivity to break this model degeneracy by imaging many individual clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗