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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Rayleigh Scattering Density Measurements, Cluster Theory, and Nucleation Calculations at Mach 10

In an exploratory investigation, quantitative unclustered laser Rayleigh scattering measurements of density were performed in the air in the NASA Langley Research Center's 31 in. Mach 10 wind tunnel. A review of 20 previous years of data in supersonic and Mach 6 hypersonic flows is presented where clustered signals typically overwhelmed molecular signals. A review of nucleation theory and accompanying nucleation calculations are also provided to interpret the current observed lack of clustering. Data were acquired at a fixed stagnation temperature near 990Kat five stagnation pressures spanning 2.41 to 10.0 MPa (350 to 1454 psi) using a pulsed argon fluoride excimer laser and double-intensified charge-coupled device camera. Data averaged over 371 images and 210 pixels along a 36.7mmline measured freestream densities that agree with computed isentropic-expansion densities to less than 2% and less than 6% at the highest and lowest densities, respectively. Cluster-free Mach 10 results are compared with previous clustered Mach 6 and condensation-free Mach 14 results. Evidence is presented indicating vibrationally excited oxygen and nitrogen molecules are absorbed as the clusters form, release their excess energy, and inhibit or possibly reverse the clustering process. Implications for delaying clustering and condensation onset in hypersonic and hypervelocity facilities are discussed.

Balla, R. Jeffrey↗
NASA NTRS1983

The evolution of clusters of galaxies. I - Very rich clusters

A multiple one-body Monte Carlo code is used to investigate the evolution of galaxies in a steady cluster potential under the influence of dynamical friction, two-body relaxation, tidal stripping, and galaxy mergers. The basic assumptions, estimated time scales, method and computer program, and effects of uncertainties in galaxy encounter physics are addressed. Numerical experiments in which the mass initially carried by galaxies and the mass function are varied are reported. It is shown that the formation of a very massive cluster galaxy depends critically on the number of galaxies, the initial division of cluster material between galaxies and a smooth intracluster medium, the mass spectrum of the galaxies, and chance. By the end of all simulations, less than half of the mass in the central regions of the cluster is bound to galaxies. It appears possible to produce any of the Bautz-Morgan classes from very similar initial conditions.

Richstone, D. O.↗
DOE OSTI2026

Predicting Atomistic Transitions with Transformers

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spectral Clustering-Based Partitioning of Large-Scale Power Electronics-Based Power Systems for Small-Signal Stability Analysis

The nodal admittance matrix (NAM)-based approach is well-suited for small-signal stability analysis of large-scale power electronics-based power systems (PEPSs), as it preserves the system structure through its admittance matrix. Previous studies have explored partitioning such systems into subareas and interconnections to reduce computational burden; however, they lacked a formal algorithmic procedure for determining feasible partitions. While several grid partitioning methods, such as those based on graph theory or machine learning, exist in the literature, they cannot be directly applied to NAM-based analysis due to differing objectives and constraints. Here, this paper addresses this gap by presenting a systematic, step-by-step procedure for applying a spectral partitioning algorithm that yields a division of the system into subareas suitable for NAM-based analysis. The computational complexity of the proposed method is also derived to demonstrate its efficiency and justify the practicality of the resulting subarea decomposition. The performance of the partitioning method is evaluated by applying the spectral clustering-derived subareas and interconnections to the NAM-based partitioning approach on a 140-bus system. Computational times for the full-system and partitioned NAM analyses are compared using MATLAB. Additionally, PSCAD simulations of the complete system and partitioned subareas are carried out to verify the effectiveness of the proposed method.

Nupur [Univ. of Tennessee, Knoxville, TN (United S↗
NASA NTRS2002

Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.

Kikuchi, Hideaki↗
DOE OSTI2025

A comparison between ShapeFit compression and Full-Modelling method with PyBird for DESI 2024 and beyond

DESI aims to provide one of the tightest constraints on cosmological parameters by analysing the clustering of more than thirty million galaxies. However, obtaining such constraints requires special care in validating the methodology and efforts to reduce the computational time required through data compression and emulation techniques. In this work, we perform a rigorous validation of the PyBird power spectrum modelling code with both a traditional emulated Full-Modelling approach and the model-independent ShapeFit compression approach. By using cubic box simulations that accurately reproduce the clustering and precision of the DESI survey, we find that the cosmological constraints from ShapeFit and Full-Modelling are consistent with each other at the ∼ 0.5σ level for the ΛCDM model. Both ShapeFit and Full-Modelling are also consistent with the true ΛCDM simulation cosmology down to a scale of k max = 0.20 hMpc -1 even after including the hexadecapole. For extended models such as the wCDM and the oCDM models, we find that including the hexadecapole can significantly improve the constraints and reduce the modelling errors with the same k max . While their discrepancies between the constraints from ShapeFit and Full-Modelling are more significant than ΛCDM, they remain consistent within 0.7σ. Lastly, we also show that the constraints on cosmological parameters with the correlation function evaluated from PyBird down to s min = 30h -1 Mpc are unbiased and consistent with the constraints from the power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

A zonal Navier-Stokes methodology for flow simulation about a complete aircraft

The thin layer, Reynolds-averaged, Navier-Stokes equations are used to simulate the transonic viscous flow about the complete F-16A fighter aircraft. These computations demonstrate how computational fluid dynamics can be used to simulate turbulent viscous flow about realistic aircraft geometries. A zonal grid approach is used to provide adequate viscous grid clustering on all aircraft surfaces. Zonal grids extend inside the F-16A inlet and up to the compressor face while power on conditions are modeled by employing a zonal grid extending from the exhaust nozzle to the far field. Computations are compared with existing experimental data and are in fair agreement. Computations for the F-16A in side slip are also presented.

Flores, Jolen↗
DOE OSTI2024

Preventive Power Outage Estimation Based on a Novel Scenario Clustering Strategy

The increasing occurrence of extreme weather events is challenging power grid operation. For extreme weather events, the system operator is responsible for estimating the power outages and scheduling the restoration resources. This paper proposes an outage evaluation framework to identify the possible unserved load profiles, vulnerable areas, and mobile energy adequacy. The outputs of an outage prediction model tool are used to generate numerous faulted line scenarios. Next, each scenario's nodal unserved load profile is obtained by solving a three-phase restoration model that considers repair crews and mobile energy resources (MERs). Then, a novel scenario clustering strategy is developed to cluster the unserved load profiles into multiple representative profiles which the system operator can focus on. Finally, case studies on a distribution system evaluate the damage caused by an extreme weather event and verify the effectiveness of the proposed scenario clustering strategy.

MATHEMATICS AND COMPUTING,POWER TRANSMISSION AND D↗
DOE OSTI2024

High-precision Galaxy Clustering Predictions from Small-volume Hydrodynamical Simulations via Control Variates

Abstract Cosmological simulations of galaxy formation are an invaluable tool for understanding galaxy formation and its impact on cosmological parameter inference from large-scale structures. However, their high computational cost is a significant obstacle for running simulations that probe cosmological volumes comparable to those analyzed by contemporary large-scale structure experiments. In this work, we explore the possibility of obtaining high-precision galaxy clustering predictions from small-volume hydrodynamical simulations such as MillenniumTNG and FLAMINGO via control variates. In this approach, the hydrodynamical full-physics simulation is paired with a matched low-resolution gravity-only simulation. By learning the galaxy–halo connection from the hydrodynamical simulation and applying it to the gravity-only counterpart, one obtains a galaxy population that closely mimics the one in the more expensive simulation. One can then construct an estimator of galaxy clustering that combines the clustering amplitudes in the small-volume hydrodynamical and gravity-only simulations with clustering amplitudes in a large-volume gravity-only simulation. Depending on the galaxy sample, clustering statistic, and scale, this galaxy clustering estimator can have an effective volume of up to around 100 times the volume of the original hydrodynamical simulation in the nonlinear regime. With this approach, we can construct galaxy clustering predictions from existing simulations that are precise enough for mock analyses of next-generation large-scale structure surveys such as the Dark Energy Spectroscopic Instrument and the Legacy Survey of Space and Time.

Doytcheva, Alexandra (ORCID:0009000111254888)↗
DOE OSTI2024

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The Reaction Rates of Amidogen and Ammonia with Nitrous Oxide: Implications for Combustion Mechanisms

Pulsed laser photolysis experiments with laser-induced fluorescence detection of NH 2 set an upper limit to the rate constant for reaction with N 2 O of k < 1 × 10 −15 cm 3 molecule −1 s −1 at 513 K. Computations were based on geometries and anharmonic frequency analysis (B2PLYP-D3/cc-pVTZ) followed by coupled cluster calculations extrapolated to the infinite basis set limit, with corrections for core−valence electron correlation, scalar relativistic effects, and correlation up to CCSDT(Q). Species that showed multireference character were quantified with MRCI(7,7)+Q/cc-pVTZ theory. Rate constants were obtained for the dominant product channel H 2 NN + NO, along with HN 3 + OH, H 2 NO + N 2 , NNH + HNO, ON(NH) 2 and HNNH + NO. The last channel is slow even at 2500 K, contrary to an early empirical estimate and confirming recent suggestions. Modeling of literature experiments on oxidation of NH 3 by N 2 O shows that all channels are too slow to make a significant impact on the loss of N 2 O in ammonia flames. Similarly, the direct NH 3 + N 2 O reaction is found to be negligibly slow.

Ammonia↗
DOE OSTI2026

Berkeley eXtensible Environment (BXE) v3

The Berkeley eXtensible Environment (BXE) provides a cloud environment for hardware designers and computer architects to design, build, and simulate their custom architectures on an on-premises FPGA cluster. Utilizing the Chipyard, MoSAIC, and FireSim frameworks, users are provided an environment where they can assemble SoC designs from an existing library of components or import their own source code. Once their designs are ready, they can utilize the FireSim framework provided by BXE to deploy and simulate their designs on the FPGA. Users aren't limited to a single FPGA; they can deploy multiple instances across multiple FPGAs, acting like a rack of servers, or partition their large design across multiple FPGAs, ganging multiple FPGAs into a single simulated system.

Fatollahi-Fard, Farzin↗
NASA NTRS1981

A comparison of unsupervised classification procedures on LANDSAT MSS data for an area of complex surface conditions in Basilicata, Southern Italy

Two unsupervised classification procedures were applied to ratioed and unratioed LANDSAT multispectral scanner data of an area of spatially complex vegetation and terrain. An objective accuracy assessment was undertaken on each classification and comparison was made of the classification accuracies. The two unsupervised procedures use the same clustering algorithm. By on procedure the entire area is clustered and by the other a representative sample of the area is clustered and the resulting statistics are extrapolated to the remaining area using a maximum likelihood classifier. Explanation is given of the major steps in the classification procedures including image preprocessing; classification; interpretation of cluster classes; and accuracy assessment. Of the four classifications undertaken, the monocluster block approach on the unratioed data gave the highest accuracy of 80% for five coarse cover classes. This accuracy was increased to 84% by applying a 3 x 3 contextual filter to the classified image. A detailed description and partial explanation is provided for the major misclassification. The classification of the unratioed data produced higher percentage accuracies than for the ratioed data and the monocluster block approach gave higher accuracies than clustering the entire area. The moncluster block approach was additionally the most economical in terms of computing time.

Justice, C.↗
NASA NTRS1984

Metric-discontinuous zonal grid calculations using the Osher scheme

Computations on zonal grids - in particular, grids with metric discontinuities resulting from the interspersion of highly clustered regions with coarse regions - are possible using a fully conservative form of the Osher upwind scheme. These zonal grids can result from an abrupt clustering of points near solution discontinuities or near other flow features that require improved resolution. The zonal approach is shown to capture shocks with almost 'shock-fitting' quality but with minimal effort. Results for inviscid flow, including quasi-one-dimensional nozzle flow, supersonic flow over a cylinder, and blast-wave diffraction by a ramp, are presented. These calculations demonstrate the powerful capabilities of the Osher scheme used in conjunction with zonal grids in simulating flow fields with complex shock patterns.

Rai, M. M.↗
NASA NTRS1994

Voids and constraints on nonlinear clustering of galaxies

Void statistics of the galaxy distribution in the Center for Astrophysics Redshift Survey provide strong constraints on galaxy clustering in the nonlinear regime, i.e., on scales R equal to or less than 10/h Mpc. Computation of high-order moments of the galaxy distribution requires a sample that (1) densely traces the large-scale structure and (2) covers sufficient volume to obtain good statistics. The CfA redshift survey densely samples structure on scales equal to or less than 10/h Mpc and has sufficient depth and angular coverage to approach a fair sample on these scales. In the nonlinear regime, the void probability function (VPF) for CfA samples exhibits apparent agreement with hierarchical scaling (such scaling implies that the N-point correlation functions for N greater than 2 depend only on pairwise products of the two-point function xi(r)) However, simulations of cosmological models show that this scaling in redshift space does not necessarily imply such scaling in real space, even in the nonlinear regime; peculiar velocities cause distortions which can yield erroneous agreement with hierarchical scaling. The underdensity probability measures the frequency of 'voids' with density rho less than 0.2 -/rho. This statistic reveals a paucity of very bright galaxies (L greater than L asterisk) in the 'voids.' Underdensities are equal to or greater than 2 sigma more frequent in bright galaxy samples than in samples that include fainter galaxies. Comparison of void statistics of CfA samples with simulations of a range of cosmological models favors models with Gaussian primordial fluctuations and Cold Dark Matter (CDM)-like initial power spectra. Biased models tend to produce voids that are too empty. We also compare these data with three specific models of the Cold Dark Matter cosmogony: an unbiased, open universe CDM model (omega = 0.4, h = 0.5) provides a good match to the VPF of the CfA samples. Biasing of the galaxy distribution in the 'standard' CDM model (omega = 1, b = 1.5; see below for definitions) and nonzero cosmological constant CDM model (omega = 0.4, h = 0.6 lambda(sub 0) = 0.6, b = 1.3) produce voids that are too empty. All three simulations match the observed VPF and underdensity probability for samples of very bright (M less than M asterisk = -19.2) galaxies, but produce voids that are too empty when compared with samples that include fainter galaxies.

Vogeley, Michael S.↗
NASA NTRS1977

Hot gas in clusters of galaxies

Radio and X-ray observations are discussed which seem to favor the presence of a hot intracluster gas in rich clusters of galaxies. On the assumption that the X-rays are produced by thermal bremsstrahlung, a temperature of the order of 100 million K and a density of a few thousandths per cu cm are computed for the intracluster gas. Theories on the origin and dynamics of this gas are reviewed, and the discovery of an iron line in the spectrum of the Perseus cluster is taken as strong evidence for thermal emission from a hot intracluster gas. Effects of and on the intracluster gas are considered, particularly the formation of radio-tail galaxies due to ram pressure on the galaxies in rich clusters, stripping of interstellar gas from the galaxies, and heating of the intracluster gas by the galaxies. It is concluded that the intracluster gas: (1) originated partially in primordial matter that collapsed into the clusters and partially in gas lost from the galaxies, (2) is in static or almost static equilibrium in the clusters, and (3) either is tightly bound or has an equation of state corresponding to a gamma value of less than 5/3.

Lea, S. M.↗
NASA NTRS2007

Fragmentation hierarchy of bright sungrazing comets and the birth and orbital evolution of the Kreutz System. II. the case for cascading fragmentation

We examine the process of cascading fragmentation for the Kreutz sungrazer system to continue our exploration of its birth, orbital evolution, and temporal clumping. We modify and broaden the two-superfragment model from Paper I to include clusters of ~30 bright comets spanning four centuries and 1000 SOHO sungrazers from 1996 to 2006. The spectacular parent sungrazer X/1106 C1 is assumed to have tidally split shortly after perihelion into a train of major protofragments immersed in a cloud of particulate debris, which at larger heliocentric distances were breaking up nontidally over and over again. We describe potential evolutionary paths for the Kreutz system by linking X/1106 C1 in subgroup I-type orbit with the comet of February 423 in one scenario or with the comet of February 467 in another. The latter scenario accounts for sungrazer clusters in as early as the 16th century, suggests that the progenitor object may have been observed as the comet of 214 BCE, is quite consistent with the orbital distribution of the SOHO sungrazers that sample the central filament of the Kreutz system between the clusters of major sungrazers, and predicts future clusters until ~2120. Comet X/1106 C1 and the common parent of C/1882 R1 and C/1965 S1 were two first-generation fragments of the progenitor that split nontidally on the way to its 5th century perihelion, reminiscent of the superfragments in Paper I. We provide computational tools needed for solving the problem of the Kreutz system’s orbital evolution, but no unique scenarios are presented for the individual comets. Another cluster of bright sungrazers is expected to arrive in the coming decades, its earliest member possibly just several years from now.

Chodas, Paul W.↗