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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 OSTI2019

Agglomeration Mechanism of Complex Ti-Al Oxides in Liquid Ferrous Alloys Considering High-Temperature Interfacial Phenomenon

This work presents the agglomeration mechanism of complex Ti-Al oxides in the liquid ferrous alloy. Cluster characteristics were investigated using Al and Ti/Al-complex deoxidation method in lab scale. The time-dependent size distribution, total number per volume, average size, and circularity of the clusters were quantitatively analyzed. Furthermore, high-temperature confocal laser scanning microscopy was utilized to directly observe the cluster formation of Ti-Al oxides. A capillary force model including wettability parameters was applied to compare the agglomeration capabilities of different types of non-metallic inclusions. When a low Ti is added into melt, the agglomeration of TiO{sub x}·FeO liquid inclusions is one of the key factors to decrease the frequency of cluster formation. When the Al is added into melt, the heterogeneous precipitation on TiO{sub x}·FeO surfaces is the main reaction process. Ti-Al oxides have lower agglomeration ability than that of Al{sub 2}O{sub 3}, which in turn, contribute to a low agglomeration frequency as well.

36 MATERIALS SCIENCE↗
DOE OSTI2019

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

Standard implementations of nonrelativistic excited-state calculations compute only one component of spin multiplets (i.e., Ms = 0 triplets); however, matrix elements for all components are necessary for deriving spin-dependent experimental observables. Wigner–Eckart’s theorem allows one to circumvent explicit calculations of all multiplet components. We generate all other spin–orbit matrix elements by applying Wigner–Eckart’s theorem to a reduced one-particle transition density matrix computed for a single multiplet component. In addition to computational efficiency, this approach also resolves the phase issue arising within Born–Oppenheimer’s separation of nuclear and electronic degrees of freedom. A general formalism and its application to the calculation of spin–orbit couplings using equation-of-motion coupled-cluster wave functions are presented. The two-electron contributions are included via the mean-field spin–orbit treatment. Intrinsic issues of constructing spin–orbit mean-field operators for open-shell references are discussed, and a resolution is proposed. The method is benchmarked by using several radicals and diradicals. The merits of the approach are illustrated by a calculation of the barrier for spin inversion in a high-spin tris(pyrrolylmethyl)amine Fe(II) complex.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Introducing the SLICE Method for estimating pebble-bed reactor inventories at equilibrium operation with SCALE

This paper introduces the SCALE Leap-In method for Cores at Equilibrium (SLICE) for estimating pebble-bed reactor equilibrium core isotopic inventories using capabilities in the SCALE code system, requiring only a small computational cluster and a few days of computation. This method uses an iterative approach that relies on (1) a surrogate spectrum model that captures spatial and time-dependent spectral conditions, (2) a multi-pass model that captures the pebble’s evolving nuclide inventory as a function of location and time in the core, and (3) a full-core model that captures the core’s spatial neutron flux distribution. The SLICE approach is applied to a generic fluoride salt–cooled high-temperature reactor, demonstrating fuel inventory convergence through nuclide concentration inspection across iterations and comparisons for core realizations with varying discretizations. Results agree within ~5% with another state-of-the-art code, with differences attributed to input parameter or modeling assumption variations in the equilibrium generation methods.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1984

Applications of cluster analysis to satellite soundings

The advantages of the use of cluster analysis in the improvement of satellite temperature retrievals were evaluated since the use of natural clusters, which are associated with atmospheric temperature soundings characteristic of different types of air masses, has the potential for improving stratified regression schemes in comparison with currently used methods which stratify soundings based on latitude, season, and land/ocean. The method of discriminatory analysis was used. The correct cluster of temperature profiles from satellite measurements was located in 85% of the cases. Considerable improvement was observed at all mandatory levels using regression retrievals derived in the clusters of temperature (weighted and nonweighted) in comparison with the control experiment and with the regression retrievals derived in the clusters of brightness temperatures of 3 MSU and 5 IR channels.

Munteanu, M. J.↗
DOE OSTI2023

Proton Dissociation and Delocalization under Stepwise Hydration of Zeolite HZSM-5

The protonation behavior of zeolite Brønsted acid sites (BAS) in the presence of water is important for the performance of these widely used catalysts. Despite extensive study, the number of water molecules necessary for deprotonation is not well understood, in large part because experiments have been unable to access this information. In this work, we report experimental evidence for full deprotonation of the BAS in the presence of two or more water molecules, with a deprotonation energy of 1.6 kcal/mol. Linear IR absorption and 2D IR spectra were measured over a wide range of controlled hydration levels from 0.5 to 8.0 equivalents of H 2 O/Al at a constant temperature. Distinct spectral signatures of the protonated BAS and excess proton are identified, and their hydration dependence is analyzed quantitatively. Using the experiment as a benchmark, ab initio molecular dynamics simulations are reported that reproduce the experimental trends in the protonation state and IR spectra. The proton charge position and delocalization are quantified in clusters of 1–8 H 2 O molecules using the recently developed rCEC method. This analysis provides insight into the proton structure in confined water clusters, showing that the excess charge remains relatively localized between two oxygen atoms across the hydration range.

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

Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework

Predicting phase diagrams from first principle calculations eliminates the need of tedious experimental trials and errors. Fully automating first principle phase diagram calculations without any sort of human intervention has been a long daunting task and troubling scientific communities for decades. This grand problem remains not fully resolved, largely due to the vastly high-dimensional parameter space associated with density functional theory, cluster expansion, lattice Monte Carlo, and the substantial uncertainty propagating through a set of complex simulations. As a first step to tackle this grand problem, we reported a first demonstration of how sensitive phase boundary locations can be to various cluster expansion fittings and input DFT training data. To the best knowledge of the authors, this study reported the first ever attempt to quantify uncertainty in first principles statistical mechanics framework. In addition, a semi-automated phase transition detection algorithm has been devised in this paper to deal with the associated statistical errors and uncertainties from Monte Carlo method and its predecessor DFT calculations and cluster expansions. This algorithm has been applied in a classical cluster expansion Mg-Cd binary alloy system to detect phase transitions at various locations of phase diagram using different cluster expansions to demonstrate its predictive power and quantify uncertainties. The results suggested that using Chebyshev basis function shifted the transition locations toward the dilute solid solution phase and expanded the phase stability of concentrated ordered phases to wider composition range. The addition of perturbed defect configurations into training data set lowered the order-disorder transition temperature to be away from true transition temperature, suggesting the transition nature is indeed configurational disorder dominated rather than defect assisted. Finally, we found that the weighting has negligible effect on the transition locations, except for the case of using Chebyshev basis function to fit all non-weighted configurations that can be susceptible to Monte Carlo sampling hysteresis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unveiling the Universe with emerging cosmological probes

The detection of the accelerated expansion of the Universe has been one of the major breakthroughs in modern cosmology. Several cosmological probes (Cosmic Microwave Background, Supernovae Type Ia, Baryon Acoustic Oscillations) have been studied in depth to better understand the nature of the mechanism driving this acceleration, and they are being currently pushed to their limits, obtaining remarkable constraints that allowed us to shape the standard cosmological model. In parallel to that, however, the percent precision achieved has recently revealed apparent tensions between measurements obtained from different methods. These are either indicating some unaccounted systematic effects, or are pointing toward new physics. Following the development of CMB, SNe, and BAO cosmology, it is critical to extend our selection of cosmological probes. Novel probes can be exploited to validate results, control or mitigate systematic effects, and, most importantly, to increase the accuracy and robustness of our results. This review is meant to provide a state-of-art benchmark of the latest advances in emerging “beyond-standard” cosmological probes. We present how several different methods can become a key resource for observational cosmology. In particular, we review cosmic chronometers, quasars, gamma-ray bursts, standard sirens, lensing time-delay with galaxies and clusters, cosmic voids, neutral hydrogen intensity mapping, surface brightness fluctuations, stellar ages of the oldest objects, secular redshift drift, and clustering of standard candles. The review describes the method, systematics, and results of each probe in a homogeneous way, giving the reader a clear picture of the available innovative methods that have been introduced in recent years and how to apply them. The review also discusses the potential synergies and complementarities between the various probes, exploring how they will contribute to the future of modern cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

An improved reconstruction method for cosmological density fields

This paper proposes some improvements to existing reconstruction methods for recovering the initial linear density and velocity fields of the universe from the present large-scale density distribution. We derive the Eulerian continuity equation in the Zel'dovich approximation and show that, by applying this equation, we can trace the evolution of the gravitational potential of the universe more exactly than is possible with previous approaches based on the Zel'dovich-Bernoulli equation. The improved reconstruction method is tested using N-body simulations. When the Zel'dovich-Bernoulli equation describes the formation of filaments, then the Zel'dovich continuity equation also follows the clustering of clumps inside the filaments. Our reconstruction method recovers the true initial gravitational potential with an rms error about 3 times smaller than previous methods. We examine the recovery of the initial distribution of Fourier components and find the scale at which the recovered phases are scrambled with respect their true initial values. Integrating the Zel'dovich continuity equation back in time, we can improve the spatial resolution of the reconstruction by a factor of about 2.

Gramann, Mirt↗
DOE OSTI2021

The Completed SDSS-IV Extended Baryon Oscillation Spectroscopic Survey: N-body Mock Challenge for Galaxy Clustering Measurements

We develop a series of N-body data challenges, functional to the final analysis of the extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 (DR16) galaxy sample. The challenges are primarily based on high-fidelity catalogues constructed from the Outer Rim simulation - a large box size realization (3h(-1) Gpc) characterized by an unprecedented combination of volume and mass resolution, down to 1.85 x 10(9) h(-1)M(circle dot). We generate synthetic galaxy mocks by populating Outer Rim haloes with a variety of halo occupation distribution (HOD) schemes of increasing complexity, spanning different redshift intervals. We then assess the performance of three complementary redshift space distortion (RSD) models in configuration and Fourier space, adopted for the analysis of the complete DR16 eBOSS sample of Luminous Red Galaxies (LRG5). We find all the methods mutually consistent, with comparable systematic errors on the Alcock-Paczynski parameters and the growth of structure, and robust to different HOD prescriptions - thus validating the robustness of the models and the pipelines used for the baryon acoustic oscillation (BAO) and full shape clustering analysis. In particular, all the techniques are able to recover and alpha(11) to within 0.9 per cent, and f sigma(8) to within 1.5 per cent. As a by-product of our work, we are also able to gain interesting insights on the galaxy-halo connection. Our study is relevant for the final eBOSS DR16 'consensus cosmology', as the systematic error budget is informed by testing the results of analyses against these high-resolution mocks. In addition, it is also useful for future large-volume surveys, since similar mock-making techniques and systematic corrections can be readily extended to model for instance the Dark Energy Spectroscopic Instrument (DESI) galaxy sample.

cosmology: theory, large-scale structure of Univer↗
NASA NTRS2004

Using Fuzzy Clustering for Real-time Space Flight Safety

To ensure space flight safety, it is necessary to monitor myriad sensor readings on the ground and in flight. Since a space shuttle has many sensors, monitoring data and drawing conclusions from information contained within the data in real time is challenging. The nature of the information can be critical to the success of the mission and safety of the crew and therefore, must be processed with minimal data-processing time. Data analysis algorithms could be used to synthesize sensor readings and compare data associated with normal operation with the data obtained that contain fault patterns to draw conclusions. Detecting abnormal operation during early stages in the transition from safe to unsafe operation requires a large amount of historical data that can be categorized into different classes (non-risk, risk). Even though the 40 years of shuttle flight program has accumulated volumes of historical data, these data don t comprehensively represent all possible fault patterns since fault patterns are usually unknown before the fault occurs. This paper presents a method that uses a similarity measure between fuzzy clusters to detect possible faults in real time. A clustering technique based on a fuzzy equivalence relation is used to characterize temporal data. Data collected during an initial time period are separated into clusters. These clusters are characterized by their centroids. Clusters formed during subsequent time periods are either merged with an existing cluster or added to the cluster list. The resulting list of cluster centroids, called a cluster group, characterizes the behavior of a particular set of temporal data. The degree to which new clusters formed in a subsequent time period are similar to the cluster group is characterized by a similarity measure, q. This method is applied to downlink data from Columbia flights. The results show that this technique can detect an unexpected fault that has not been present in the training data set.

Lee, Charles↗
NASA NTRS1993

The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states

The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol.

Martin, J. M. L.↗
DOE OSTI2017

Star Cluster Formation in Cosmological Simulations. II. Effects of Star Formation Efficiency and Stellar Feedback

The implementation of star formation and stellar feedback in cosmological simulations plays a critical role in shaping galaxy properties. In the first paper of the series, we presented a new method to model star formation as a collection of star clusters. In this paper, we improve the algorithm by eliminating accretion gaps, boosting momentum feedback, and introducing a subgrid initial bound fraction, $f_i$, that distinguishes cluster mass from stellar particle mass. We perform a suite of simulations with different star formation efficiency per freefall time $\epsilon_{\rm ff}$ and supernova momentum feedback intensity $f_{\rm boost}$. We find that the star formation history of a Milky Way-sized galaxy is sensitive to $f_{\rm boost}$, which allows us to constrain its value, $f_{\rm boost}\approx5$, in the current simulation setup. Changing $\epsilon_{\rm ff}$ from a few percent to 200\% has little effect on global galaxy properties. However, on smaller scales, the properties of star clusters are very sensitive to $\epsilon_{\rm ff}$. We find that $f_i$ increases with $\epsilon_{\rm ff}$ and cluster mass. Through the dependence on $f_i$, the shape of the cluster initial mass function varies strongly with $\epsilon_{\rm ff}$. The fraction of clustered star formation and maximum cluster mass increase with the star formation rate surface density, with the normalization of both relations dependent on $\epsilon_{\rm ff}$. The cluster formation timescale systematically decreases with increasing $\epsilon_{\rm ff}$. Local variations in the gas accretion history lead to a 0.25~dex scatter for the integral cluster formation efficiency. Joint constraints from all the observables prefer the runs that produce a median integral efficiency of 16\%.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2018

K-Means Cluster Study for Radiofrequency Propagation Characterization

The objective of this study is to design a simple method for mining radio frequency (RF) propagation data. The study explored the characteristics of a large dataset of propagation experiments conducted over the span of years and using several ground stations around the world. Furthermore, this study developed simple predictive models that can be used for link characterization and overall propagation behavior description, without the need for physical measurements on-site. It is understood that such statistical learning has several drawbacks in terms of accuracy and precision. K-means clustering was used to characterize the data set in a way never explored before in an attempt to create useful tools that reduce cost, time and risk. K-means clustering was used to characterize the data set. Cosine distance was used as a method to determine the optimal number for clustering each feature. Dependence and independence analysis was performed to explore intra and inter-sensitivity between the presented features, with respect to each other and time. Several predicative models were generated and evaluated with respect to a test set to assess a measure of prediction accuracy and precision. A simple method for data analysis was developed and tested as the basis for further studies and future refinement to produce optimal performing models.

Cognitive↗
DOE OSTI2022

Single- and two-particle finite size effects in interacting lattice systems

Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an efficient strategy to eliminate one-body finite size effects. In the dynamical mean field community, cluster generalizations of the dynamical mean field theory were formulated to study systems with nonlocal correlations. In this work, we put the twist-averaging and the dynamical cluster approximation variant of the dynamical mean field theory onto equal footing, discuss commonalities and differences, and compare results from both techniques to the standard periodic boundary technique. At the example of Hubbard-type models with local, short-range and Yukawa-like longer range interactions we show that all methods converge to the same limit, but that the convergence speed differs in practice. We show that embedding theories are an effective tool for managing both one-body and two-body finite size effects, in particular if interactions are averaged over twist angles.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Generation of Lithium Clusters in Helium Plasma Flow

The formation of lithium clusters in a helium flow is considered within the method considering the widths of energy levels. It is shown that lithium atoms in a plasma flow of inert helium form a cluster consisting of lithium only. In addition to lithium clusters with interatomic distances corresponding to interatomic distances of the equilibrium state, long-lived excitations of clusters with interatomic distances of 13 Bohr radii are observed. However, if excitations are removed, such systems transfer into the ground state or decay. In addition, it is observed that Li–He systems are long-lived under conditions of external excitations but quickly lose helium when these excitations are removed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗