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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Comparing three generations of D-Wave quantum annealers for minor embedded combinatorial optimization problems

Abstract Quantum annealing (QA) is a novel type of analog computation that aims to use quantum mechanical fluctuations to search for optimal solutions of Ising problems. QA in the transverse Ising model, implemented on D-Wave quantum processing units, are available as cloud computing resources. In this study we report concise benchmarks across three generations of D-Wave quantum annealers, consisting of four different devices, for the NP-hard discrete combinatorial optimization problems unweighted maximum clique and unweighted maximum cut on random graphs. The Ising, or equivalently quadratic unconstrained binary optimization, formulation of these problems do not require auxiliary variables for order reduction, and their overall structure and weights are not highly variable, which makes these problems simple test cases to understand the sampling capability of current D-Wave quantum annealers. All-to-all minor embeddings of size 52, with relatively uniform chain lengths, are used for a direct comparison across the Chimera, Pegasus, and Zephyr device topologies. A grid-search over annealing times and the minor embedding chain strengths is performed in order to determine the level of reasonable performance for each device and problem type. Experiment metrics that are reported are approximation ratios for non-broken chain samples, chain break proportions, and time-to-solution for the maximum clique problem instances. How fairly the quantum annealers sample optimal maximum cliques, for instances which contain multiple maximum cliques, is quantified using entropy of the measured ground state distributions. The newest generation of quantum annealing hardware, which has a Zephyr hardware connectivity, performed the best overall with respect to approximation ratios and chain break frequencies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A cosine-based correlation information entropy approach for building automatic fault detection baseline construction

Building automatic fault detection and diagnosis (AFDD) technologies have shown great potential for energy savings. To enable AFDD, a baseline depicting the normal operation mode is needed to detect whether the building operation deviates from normality. Existing research using physics-based knowledge and models for AFDD has mainly taken a trial-and-error approach to determine if a given baseline is sufficient via empirical experiments. A mechanism to support decisions such as how many samples and what samples should be included in the baseline is currently lacking. In this study, a data-driven method for AFDD baseline construction based on information entropy is developed. The entropy is derived based on cosine similarity among typical building automation system measurements in conjunction with outdoor weather information. The performance of the proposed method is evaluated using real building data. Evaluation results indicate that the fault detection strategy adopting the proposed method has similar or better accuracy in detecting faults compared to the same fault detection strategy using the baseline construction method from the literature. Additionally, the use of entropy enables the proposed method to automatically construct and assess the baseline consisting of information-rich samples.

42 ENGINEERING↗
DOE OSTI2023

High-Throughput Electric-Field-Assisted Sintering and Characterization Techniques for Materials Discovery

Despite improvements in computing and modeling capabilities, the performance of new materials, particularly those which deviate greatly in composition from well-studied materials (e.g., high-entropy alloys), can be difficult to simulate given the lack of available experimental property data. While some modeling techniques may attempt to predict the properties of these exotic materials, most are forced to make extrapolations from more traditional materials. To fulfill the need for accelerated material synthesis and property measurement, a high-throughput methodology has been developed. Utilizing electric-field-assisted sintering (EFAS), also known as spark plasma sintering (SPS), equipped with custom tooling, samples of differing alloy compositions can be produced simultaneously as a single alloy array. Several arrays have been produced with compositions spanning the Co-Cr-Fe-Mn-Ni alloy family, including many high-entropy alloys, while the novel array geometry has enabled the samples to be polished and characterized in parallel, using X-ray diffraction, scanning-electron microscopy, and laser-based thermal diffusivity measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The SPT-Chandra BCG Spectroscopic Survey. I. Evolution of the Entropy Threshold for ICM Cooling and AGN Feedback in Galaxy Clusters over the Last 10 Gyr

Abstract We present a multiwavelength study of the brightest cluster galaxies (BCGs) in a sample of the 95 most massive galaxy clusters selected from the South Pole Telescope Sunyaev–Zeldovich (SZ) survey. Our sample spans a redshift range of 0.3 < z < 1.7, and is complete with optical spectroscopy from various ground-based observatories, as well as ground and space-based imaging from optical, X-ray, and radio wave bands. At z ∼ 0, previous studies have shown a strong correlation between the presence of a low-entropy cool core and the presence of both star formation and radio-loud active galactic nuclei in the central BCG. We show for the first time that the central entropy threshold for triggering star formation, which is universally seen in nearby systems, persists out to z ∼ 1, with only marginal (∼1 σ ) evidence for evolution in the threshold entropy value itself. In contrast, we do not find a similar high- z analog for an entropy threshold for feedback, but instead measure a strong evolution in the fraction of radio-loud BCGs in high-entropy cores, decreasing with increasing redshift. This could imply that the cooling-feedback loop was not as tight in the past, or that some other fuel source like mergers are fueling the radio sources more often with increasing redshift, making the radio luminosity an increasingly unreliable proxy for radio jet power. We also find that our SZ-based sample is missing a small (∼4%) population of the most luminous radio sources ( ν L ν > 10 42 erg s −1 ), likely due to radio contamination suppressing the SZ signal with which these clusters are detected.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The role of Co valence in charge transport in the entropy‐stabilized oxide (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O

Abstract Many of the studies on the entropy‐stabilized oxide (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O have been heavily application‐based. Previous works have studied effects of cation stoichiometry on the entropy‐driven reaction to form a single phase, but a fundamental exploration of the effects of anion stoichiometry and/or redox chemistry on electrical properties is lacking. Using near‐edge X‐ray absorption fine structure (NEXAFS) and electrical measurements, we show that oxidizing thin film samples of (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O affects primarily the valence of Co, leaving the other cations in this high‐entropy system unchanged. This oxidation increases electrical conduction in these thin films, which occurs via small polaron hopping mediated by the Co valence shift from 2+ to a mixed 2+/3+ state. In parallel, we show that bulk samples sintered in an oxygen‐rich atmosphere have a lower activation energy for electrical conduction than those equilibrated in a nitrogen (reducing) atmosphere. Combining feasible defect compensation scenarios with electrical impedance measurements and NEXAFS data, we propose a self‐consistent interpretation of Co redox‐mediated small polaron conduction as the dominant method of charge transfer in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2013

ZIRCONIUM—HAFNIUM ISOTOPE EVIDENCE FROM METEORITES FOR THE DECOUPLED SYNTHESIS OF LIGHT AND HEAVY NEUTRON-RICH NUCLEI

Recent work based on analyses of meteorite and terrestrial whole-rock samples showed that the r- and s- process isotopes of Hf were homogeneously distributed throughout the inner solar system. We report new Hf isotope data for Calcium-Aluminum-rich inclusions (CAIs) of the CV3 carbonaceous chondrite Allende, and novel high-precision Zr isotope data for these CAIs and three carbonaceous chondrites (CM, CO, CK). Our Zr data reveal enrichments in the neutron-rich isotope {sup 96}Zr (≤1ε in {sup 96}Zr/{sup 90}Zr) for bulk chondrites and CAIs (∼2ε). Potential isotope effects due to incomplete sample dissolution, galactic and cosmic ray spallation, and the nuclear field shift are assessed and excluded, leading to the conclusion that the {sup 96}Zr isotope variations are of nucleosynthetic origin. The {sup 96}Zr enrichments are coupled with {sup 50}Ti excesses suggesting that both nuclides were produced in the same astrophysical environment. The same CAIs also exhibit deficits in r-process Hf isotopes, which provides strong evidence for a decoupling between the nucleosynthetic processes that produce the light (A ≤ 130) and heavy (A > 130) neutron-rich isotopes. We propose that the light neutron-capture isotopes largely formed in Type II supernovae (SNeII) with higher mass progenitors than the supernovae that produced the heavy r-process isotopes. In the context of our model, the light isotopes (e.g. {sup 96}Zr) are predominantly synthesized via charged-particle reactions in a high entropy wind environment, in which Hf isotopes are not produced. Collectively, our data indicates that CAIs sampled an excess of materials produced in a normal mass (12-25 M{sub ☉}) SNII.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

X-ray scaling relations of “core” and “coreless” E and S0 galaxies

We have re-examined the two X-ray scaling relations of early-type galaxies (ETGs), L{sub X,GAS}–L{sub K} and L{sub X,GAS}–T{sub GAS}, using 61 ATLAS{sup 3D} E and S0 galaxies observed with Chandra (including ROSAT results for a few X-ray bright galaxies with extended hot gas). With this sample, which doubles the number of ETGs available for study we confirm the strong, steep correlations reported by Boroson et al. Moreover, the larger sample allows us to investigate the effect of structural and dynamical properties of ETGs in these relations. Using the sub-sample of 11 “genuine” E galaxies with central surface brightness cores, slow stellar rotations and old stellar populations, we find that the scatter of the correlations is strongly reduced, yielding an extremely tight relation of the form L{sub X,GAS} ∼ T{sub GAS}{sup 4.5±0.3}. The rms deviation is only 0.13 dex. For the gas-rich galaxies in this sample (L{sub X,GAS} > 10{sup 40} erg s{sup −1}), this relation is consistent with recent simulations for velocity dispersion supported E galaxies. However, the tight L{sub X,GAS}–T{sub GAS} relation of genuine E galaxies extends down into the L{sub X} ∼ 10{sup 38} erg s{sup −1} range, where simulations predict the gas to be in outflow/wind state, with resulting L{sub X} much lower than observed in our sample. The observed correlation may suggest the presence of small bound hot halos even in this low luminosity range. At the high luminosity end, the L{sub X,GAS}–T{sub GAS} correlation of core elliptical galaxies is similar to that found in samples of cD galaxies and groups, but shifted down toward relatively lower L{sub X,GAS} for a given T{sub GAS}. In particular cDs, central dominant galaxies sitting at the bottom of the potential well imposed by the group dark matter, have an order of magnitude higher L{sub X,GAS} than our sample core galaxies for the same L{sub K} and T{sub GAS}. We suggest that enhanced cooling in cDs, which have higher hot gas densities and lower entropies, could lower T{sub GAS} to the range observed in giant Es; this conclusion is supported by the presence of extended cold gas in several cDs. Instead, in the sub-sample of coreless ETGs—these galaxies also tend to show stellar rotation, a flattened galaxy figure and rejuvenation of the stellar population—L{sub X,GAS} and T{sub GAS} are not correlated. The L{sub X}−T{sub GAS} distribution of coreless ETGs is a scatter diagram clustered at L{sub X,GAS} < 10{sup 40} erg s{sup −1}, similar to that reported for the hot interstellar medium (ISM) of spiral galaxies, suggesting that both the energy input from star formation and the effect of galactic rotation and flattening may disrupt the hot ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Structural Analysis, Magnetocaloric Effect, and Critical Exponents for La{sub 0.6}Sr{sub 0.2}Na{sub 0.2}MnO{sub 3} Manganite

This work focuses on the structural, magnetocaloric effect, and critical exponent investigations of La{sub 0.6}Sr{sub 0.2}Na{sub 0.2}MnO{sub 3} manganite prepared via sol–gel method. XRD analysis confirms the rhombohedral structure with R 3-bar c symmetry for this sample, and Rietveld method was used to estimate its different structural parameters. The sample presents FM-PM phase transition of second-order type at T{sub C} = 309 K. The maximum of magnetic entropy change (−ΔS{sub M}{sup max}) and relative cooling power (RCP) reach values of about 3.57 J kg{sup −1} K{sup −1} and 214.46 J kg{sup −1}, respectively (at μ{sub 0}H = 5 T). These values indicate that La{sub 0.6}Sr{sub 0.2}Na{sub 0.2}MnO{sub 3} sample can be used as active magnetic refrigerator. Critical exponents (β, γ, and δ) of the sample have studied by analyzing the M(μ{sub 0}H, T) isotherms using different techniques. The estimated values of these critical exponents are found to be different to those predicted for standard theoretical models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Aqueous Corrosion Behavior of Cast CoCrFeMnNi Alloy

CoCrFeMnNi high-entropy alloy demonstrates good mechanical properties and can be further strengthened by thermomechanical processes. A sample alloy prepared by vacuum casting in a graphite mold was further investigated for its corrosion resistance. One-millimeter thin strips of cast alloy were used to investigate its corrosion behavior at room temperature. Linear potentiodynamic tests of the alloy in sodium chloride solution confirmed uniform corrosion property comparable to stainless steel AISI 304. However, a positive cyclic hysteresis loop indicated susceptibility to pitting corrosion. In sodium hydroxide solution, metastable pit formation was observed, while sulfuric acid solution passivated the alloy. In both cases, the alloy did not show any spontaneous pitting tendency.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The influence of hydrostatic pressure and annealing conditions on the magnetostructural transitions in MnCoGe

In this work, the phase transitions of stoichiometric MnCoGe alloys were studied by systematically varying the annealing conditions and applying hydrostatic pressure. First-order martensitic structural transitions from the Ni2In-type hexagonal austenite phase to the TiNiSi-type orthorhombic martensite phase spanned a wide temperature window (>200 K) as a result of quenching the samples at temperatures ranging from the solid phase at 700 °C to the liquid phase at 1150 °C. Despite the large variation in their structural transition temperatures, the changes in cell parameters across the structural transitions and the Curie–Weiss temperatures of the martensite/austenite phase were relatively small. For the sample quenched from 800 °C, coupled magnetostructural transitions were observed, and the largest maximum magnetic entropy change was found to be -ΔS max = 33:6 J/kg K for a 7-T field change. The coupled magnetostructural transitions and the corresponding magnetic entropy enhancements were found to also be achievable by applying hydrostatic pressures. Meanwhile, as the quenching temperatures or hydrostatic pressures increased, the first-order martensitic structural transition shifted toward lower temperature until it was ultimately absent, in which case only the crystal structure and magnetic transition of the Ni 2 In-type hexagonal austenite phase were present.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2018

Hybrid Reduced Order Model for N2-N2 Interactions for Application to Dissociation and Energy Transfer Processes

Recent work in the aerothermodynamics community has focused on the development of reduced-order models for thermo-chemical non-equilibrium which avoid the restrictive assumptions of multi-temperature models and the prohibitive cost associated with State-to-State (StS) models. In the present work, this is accomplished by lumping energy states together and assuming groups of states are roughly in equilibrium. As a result, the non-equilibrium behavior of a gas can be captured at a reduced computational cost from a full StS simulation. In this work, we present a hybrid grouping model for studying energy transfer and dissociation in a mixture of nitrogen molecules due to N2-N2 reactions. This is accomplished by making use of a grouping strategy informed by data from the N2-N StS kinetic data. However, due to the massive computational cost associated with constructing StS data for the N2-N2 system, the kinetic data for the hybrid grouping model are calculated using the quasi-classical trajectory (QCT) method by sampling states for trajectory within the groups. This general framework is called the Maximum-Entropy Quasi-Classical Trajectory (ME-QCT) method. The primary challenge associated with this method is that rates for reverse grouped reactions cannot be obtained through detailed balance at a group level, due to the variation of group internal temperatures. To construct the full model for N2-N2 grouped kinetics using the ME-QCT method, detailed balance is invoked at the microscopic level, allowing for the calculation of the full kinetic data from QCT. Results will be presented using the full ME-QCT model for the N2-N2 system in an isothermal and isochoric reactor simulation. In addition, simple CFD test cases for a one-dimensional standing shock and for a quasi-one-dimensional nozzle will be used for demonstration of the ME-QCT method. This method allows for the calculation of non-equilibrium behavior for the N2-N2 system without the prohibitive cost of a full StS simulation. Moreover, it enables the construction of a unified model for the dissociating and recombining non-equilibrium flows.

nonequilibrium modeling↗
DOE OSTI2017

Mass Distribution in Galaxy Cluster Cores

Many processes within galaxy clusters, such as those believed to govern the onset of thermally unstable cooling and active galactic nucleus feedback, are dependent upon local dynamical timescales. However, accurate mapping of the mass distribution within individual clusters is challenging, particularly toward cluster centers where the total mass budget has substantial radially dependent contributions from the stellar ( M {sub *}), gas ( M {sub gas}), and dark matter ( M {sub DM}) components. In this paper we use a small sample of galaxy clusters with deep Chandra observations and good ancillary tracers of their gravitating mass at both large and small radii to develop a method for determining mass profiles that span a wide radial range and extend down into the central galaxy. We also consider potential observational pitfalls in understanding cooling in hot cluster atmospheres, and find tentative evidence for a relationship between the radial extent of cooling X-ray gas and nebular H α emission in cool-core clusters. At large radii the entropy profiles of our clusters agree with the baseline power law of K ∝ r {sup 1.1} expected from gravity alone. At smaller radii our entropy profiles become shallower but continue with a power law of the form K ∝ r {sup 0.67} down to our resolution limit. Among this small sample of cool-core clusters we therefore find no support for the existence of a central flat “entropy floor.”.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Residual entropy of ice III from Monte Carlo simulation

We calculated the residual entropy of ice III as a function of the occupation probabilities of hydrogen positions α and β assuming equal energies of all configurations. To do this, a discrete ice model with Bjerrum defect energy penalty and harmonic terms to constrain the occupation probabilities was simulated by the Metropolis Monte Carlo method for a range of temperatures and sizes followed by thermodynamic integration and extrapolation to N = ∞. Similarly as for other ices, the residual entropies are slightly higher than the mean-field (no-loop) approximation. However, the corrections caused by fluctuation of energies of ice samples calculated using molecular models of water are too large for accurate determination of the chemical potential and phase equilibria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Testing the Large-scale Environments of Cool-core and Non-cool-core Clusters with Clustering Bias

There are well-observed differences between cool-core (CC) and non-cool-core (NCC) clusters, but the origin of this distinction is still largely unknown. Competing theories can be divided into internal (inside-out), in which internal physical processes transform or maintain the NCC phase, and external (outside-in), in which the cluster type is determined by its initial conditions, which in turn leads to different formation histories (i.e., assembly bias). We propose a new method that uses the relative assembly bias of CC to NCC clusters, as determined via the two-point cluster-galaxy cross-correlation function (CCF), to test whether formation history plays a role in determining their nature. We apply our method to 48 ACCEPT clusters, which have well resolved central entropies, and cross-correlate with the SDSS-III/BOSS LOWZ galaxy catalog. We find that the relative bias of NCC over CC clusters is b = 1.42 ± 0.35 (1.6 σ different from unity). Our measurement is limited by the small number of clusters with core entropy information within the BOSS footprint, 14 CC and 34 NCC clusters. Future compilations of X-ray cluster samples, combined with deep all-sky redshift surveys, will be able to better constrain the relative assembly bias of CC and NCC clusters and determine the origin of the bimodality.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simulations and large-scale sampling required to rigorously predict hydrogen equilibrium in these systems, we turn to compositional machine learning models as the most feasible approach to screen on the order of tens of thousands of candidate equimolar high entropy alloys (HEAs). Critically, we show that machine learning models can predict hydride thermodynamics and capacities with reasonable accuracy (e.g. a mean absolute error in desorption enthalpy prediction of ~5 kJ mol H 2 –1 ) and that explainability analyses capture the competing trade-offs that arise from feature interdependence. We can therefore elucidate the multi-dimensional Pareto optimal set of materials, i.e., where two or more competing objective properties can't be simultaneously improved by another material. This provides rapid and efficient down-selection of the highest priority candidates for more time-consuming density functional theory investigations and experimental validation. Various targets were selected from the predicted Pareto front (with saturation capacities approaching two hydrogen per metal and desorption enthalpy less than 60 kJ mol H 2 –1 ) and were experimentally synthesized, characterized, and tested amongst an international collaboration group to validate the proposed novel hydrides. Finally, additional top-predicted candidates are suggested to the community for future synthesis efforts, and we conclude with an outlook on improving the current approach for the next generation of computational HEA hydride discovery efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Sodium Doping on Magnetic and Magnetocaloric Properties of La{sub 0.65}Sr{sub 0.35}MnO{sub 3} Manganites

A series of Na-doped manganites La{sub 0.65}Sr{sub 0.35−x} Na{sub x}MnO{sub 3} (x = 0.20, 0.25, 0.30, and 0.35) were synthesized via sol-gel method. The structural, magnetic, and magnetocaloric properties of the samples were investigated by XRD, TEM, Raman spectroscopy, and magnetization measurement. Rietveld refinements of XRD patterns shown that samples were single phase with a space group R-3c. The variation of magnetization versus temperature in a magnetic applied field demonstrated a phase transition from ferromagnetic to paramagnetic. The value of T{sub C} decreased from 345 to 330 K when x increases from 0.20 to 0.35. Arrott plots shown that all samples exhibit a second-order magnetic phase transition. The maximum absolute values of the magnetic entropy change were found to be 0.91, 0.93, 1.12, and 1.10 J/kg for x = 0.2, 0.25, 0.3, and 0.35, respectively. Moreover, relative cooling power has been discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electrocaloric effect of metal-insulator transition in VO{sub 2}

The electrocaloric effect was observed in association with an electric-field induced metal-insulator transition in VO{sub 2} using a calorimetric measurement under an applied voltage. For a VO{sub 2} plate with a 0.4 mm thickness located in the center of a capacitor-like structure, the metal-insulator transition was manipulated by applying a few volts. The occurrence of a transition in such a thick sample with relatively low voltage indicates that a surface charge accumulation mechanism is effective. The isothermal entropy change reached 94 J kg{sup −1} K{sup −1}, while the adiabatic temperature change was calculated as −3.8 K under a voltage change of 0–3 V. The large entropy change is attributed to correlation of the complex freedom among spin, charge, and lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Communication: Uncovering correlated vibrational cooling and electron transfer dynamics with multidimensional spectroscopy

Analogues of 2D photon echo methods in which two population times are sampled have recently been used to expose heterogeneity in chemical kinetics. In this work, the two population times sampled for a transition metal complex are transformed into a 2D rate spectrum using the maximum entropy method. The 2D rate spectrum suggests heterogeneity in the vibrational cooling (VC) rate within the ensemble. In addition, a cross peak associated with VC and back electron transfer (BET) dynamics reveals correlation between the two processes. Here, we hypothesize that an increase in the strength of solute-solvent interactions, which accelerates VC, drives the system toward the activationless regime of BET.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗