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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Unsteady evaporation and combustion of a drop cluster inside a vortex

A model has been developed which describes the evaporation, ignition and combustion of a drop cluster embedded in a large vortex. The purpose of this model is to simulate the behavior of drops in large coherent vortices produced in the shear layer of a jet. The model treats the dynamic interactions between the drops and the vortex, and also takes into account the drop proximity to calculate the heat and mass transfers between drops and ambient gas. The gas phase outside the cluster is treated as an unsteady, reacting phase, whereas quasi-steadiness is assumed between the drops and surrounding gas inside the cluster. The results show a very complex interaction between the dynamics of the drop-loaded vortex, the flame, and the evaporation process.

Fichot, F.↗
NASA NTRS2008

Multiscale Computer Simulation of Failure in Aerogels

Aerogels have been of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While such gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. We have previously performed computer simulations of aerogel thermal conductivity and tensile and compressive failure, with results that are in qualitative, and sometimes quantitative, agreement with experiment. However, recent experiments in our laboratory suggest that gels having similar densities may exhibit substantially different properties. In this work, we extend our original diffusion limited cluster aggregation (DLCA) model for gel structure to incorporate additional variation in DLCA simulation parameters, with the aim of producing DLCA clusters of similar densities that nevertheless have different fractal dimension and secondary particle coordination. We perform particle statics simulations of gel strain on these clusters, and consider the effects of differing DLCA simulation conditions, and the resultant differences in fractal dimension and coordination, on gel strain properties.

Good, Brian S.↗
DOE OSTI2024

Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel

Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Filamentary galaxy clustering - A mapping algorithm

A simple and objective algorithm is presented which not only accurately identifies the filamentary structures in the Shane-Wirtanen galaxy count catalog, but also finds a set of visually less impressive filaments in a static hierarchical model of the clustering conducted by Soneira and Peebles (1978). The statistical properties of the elements in the model, while very similar to those in the data, show a significant excess of long and bright filaments in the data relative to the model. Two possible interpretations of these results are presented and discussed.

Gott, J. R., III↗
NASA NTRS1992

The asymmetric distribution of satellite galaxy velocities

Companion galaxies tend to have redshifts that exceed that of their associated primary. We show that the latest sample of satellite galaxies (from Zaritsky et al.) corroborates this assertion. We examine whether selection biases and contamination by galaxies that are not physical satellites can create the observed velocity asymmetry. As shown by Valtonen and Byrd (1986) for previous samples, simple models of the selection process reproduce the sense of the asymmetry, but not its magnitude unless the samples are dominated by interlopers. We expand on this model by using numerical simulations that include a simple model of galaxy clustering, and demonstrate that clustering can increase the magnitude of the expected asymmetry for a particular level of contamination. Depending on input assumptions, these models imply 1 sigma lower limits on the contamination level in the Zaritsky et al. (1992) sample of between 8 and 20 percent. Using the results from the analysis of that sample and the models, we conclude that, for the type of satellite galaxy sample discussed, here, a moderate level of contamination (about 10 percent) is sufficient to account for the observed asymmetry.

Zaritsky, Dennis↗
DOE OSTI2026

Group-Additivity–Embedded Multiscale Modeling for Electric Field-Enhanced Nanocatalysis

Elucidating structure-performance relationships remains a central challenge in field-enhanced catalysis, where nanoparticles exhibit nonuniform surface sites with site-dependent responses to electric fields. Low-coordination sites (edges, corners, and tips) are particularly electric field-sensitive (EF), leading to nonuniform charge distribution, adsorption energies, and catalytic activity. Here, using ammonia decomposition on a ruthenium cluster as a model system, we develop a transferable multiscale framework integrating density functional theory, group additivity (GA), Brønsted-Evans-Polanyi scaling, and microkinetic modeling to predict EF-dependent activity across nonuniform cluster sites. Across sites and fields, the nitrogen adsorption energy (E N ) emerges as the governing descriptor, yielding robust volcano relationships whose optimum shifts systematically with field: negative fields strengthen N binding via electron accumulation, while positive fields weaken N binding via charge depletion, moving the optimal E N toward weaker binding. Microkinetic analysis shows that N≡N bond formation remains the key kinetic bottleneck over most conditions; positive fields lower the effective barrier and, critically, increase the fraction of near-optimal active sites, leading to a net enhancement in overall activity relative to zero-field and negative-field cases. By capturing EF- and site-dependent energetics with high accuracy and low computational cost, this GA-embedded multi-scale simulation workflow provides a physically interpretable route to predict and design field-enhanced nanocatalysis.

ammonia decomposition↗
NASA NTRS1992

Does faint galaxy clustering contradict gravitational instability?

It has been argued, based on the weakness of clustering of faint galaxies, that these objects cannot be the precursors of present galaxies in a simple Einstein-de Sitter model universe with clustering driven by gravitational instability. It is shown that the assumptions made about the growth of clustering were too restrictive. In such a universe, the growth of clustering can easily be fast enough to match the data.

Melott, Adrian L.↗
NASA NTRS1982

Reduction of solar cell efficiency by edge defects across the back-surface-field junction - A developed perimeter model

Material imperfections, impurity clusters and fabrication defects across the back-surface-field junction can degrade the performance of high-efficiency solar cells. The degradation from defects appearing on the circumference of a solar cell is analyzed using a two-region developed perimeter device model. The width of the defective perimeter region is characterized by the range or the distance-of-influence of the defective edge and this width is about two diffusion lengths. The defective edge is characterized by a surface recombination velocity. Family of theoretical curves and numerical examples are presented to show that significant reduction of open-circuit voltage can occur in high-efficiency cells which are thin compared with the diffusion length. In one example, the degradation is decreased from 135 mV to 75 mV when the cell size is increased from 10 to 100 times the diffusion length in a thin cell whose thickness is 1% of the diffusion length.

Sah, C. T.↗
NASA NTRS1992

Diffusion Of Mass In Evaporating Multicomponent Drops

Report summarizes study of diffusion of mass and related phenomena occurring in evaporation of dense and dilute clusters of drops of multicomponent liquids intended to represent fuels as oil, kerosene, and gasoline. Cluster represented by simplified mathematical model, including global conservation equations for entire cluster and conditions on boundary between cluster and ambient gas. Differential equations of model integrated numerically. One of series of reports by same authors discussing evaporation and combustion of sprayed liquid fuels.

Bellan, Josette↗
DOE OSTI2024

Structural regulation-induced Li-electron disentanglement for stabilized oxygen redox of Li-excess disordered rock-salt cathode materials

Since the discovery of its electrochemical activity, Li-excess disordered rock-salt (DRX) cathode material has received worldwide attention as it sets up a new way to exploit oxygen redox beyond the conventional layered structure with late-3d transition metals. However, the intricate structure-function relationship in the disordered lattice of the DRX material fogs the researcher's lens on the underlying redox mechanisms. Here, in this study, we employ a synergistic approach combining neutron total scattering with reverse Monte Carlo modeling and density functional theory calculations to unravel the landscape of oxygen redox reactions in DRX. Redox activities are evaluated in diverse oxygen clusters (OLi x TM 6-x ) and the spatial distribution of these clusters in the model DRX structure (Li 1.16 Ti 0.37 Ni 0.37 Nb 0.1 O 2 and Li 1.2 Ti 0.35 Ni 0.35 Nb 0.1 O 1.8 F 0.2 ) is explicitly determined. The results unveil that by regulating the short-range ordering between cations, fluorine atoms can effectively decouple the location of Li extraction and electron depletion. Such disentanglement between the Li reservoir and electron reservoir in the DRX lattice could play a pivotal role in protecting the oxidized oxygen and preserving the lattice framework during cycling. Through a tentatively designed non-fluorinated DRX oxide realizing similar Li-electron decoupling, an obvious enhancement of the cycling capability can be achieved without compromising the capacity release.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

SUNBIRD : a simulation-based model for full-shape density-split clustering

Combining galaxy clustering information from regions of different environmental densities can help break cosmological parameter degeneracies and access non-Gaussian information from the density field that is not readily captured by the standard two-point correlation function (2PCF) analyses. However, modelling these density-dependent statistics down to the non-linear regime has so far remained challenging. We present a simulation-based model that is able to capture the cosmological dependence of the full shape of the density-split clustering (DSC) statistics down to intra-halo scales. Our models are based on neural-network emulators that are trained on high-fidelity mock galaxy catalogues within an extended-ΛCDM framework, incorporating the effects of redshift-space, Alcock–Paczynski distortions, and models of the halo–galaxy connection. Our models reach sub-percent level accuracy down to $1 \, h^{-1}\text{Mpc}$ and are robust against different choices of galaxy–halo connection modelling. When combined with the galaxy 2PCF, DSC can tighten the constraints on ω cdm , σ 8 , and n s by factors of 2.9, 1.9, and 2.1, respectively, compared to a 2PCF-only analysis. DSC additionally puts strong constraints on environment-based assembly bias parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Constraining the Stellar-to-Halo Mass Relation with Galaxy Clustering and Weak Lensing from DES Year 3 Data

We develop a framework to study the relation between the stellar mass of a galaxy and the total mass of its host dark matter halo using galaxy clustering and galaxy-galaxy lensing measurements. We model a wide range of scales, roughly from $\sim 100 \; {\rm kpc}$ to $\sim 100 \; {\rm Mpc}$, using a theoretical framework based on the Halo Occupation Distribution and data from Year 3 of the Dark Energy Survey (DES) dataset. The new advances of this work include: 1) the generation and validation of a new stellar mass-selected galaxy sample in the range of $\log M_\star/M_\odot \sim 9.6$ to $\sim 11.5$; 2) the joint-modeling framework of galaxy clustering and galaxy-galaxy lensing that is able to describe our stellar mass-selected sample deep into the 1-halo regime; and 3) stellar-to-halo mass relation (SHMR) constraints from this dataset. In general, our SHMR constraints agree well with existing literature with various weak lensing measurements. We constrain the free parameters in the SHMR functional form $\log M_\star (M_h) = \log(εM_1) + f\left[ \log\left( M_h / M_1 \right) \right] - f(0)$, with $f(x) \equiv -\log(10^{αx}+1) + δ[\log(1+\exp(x))]^γ/ [1+\exp(10^{-x})]$, to be $\log M_1 = 11.506^{+0.325}_{-0.404}$, $\log ε= -1.632^{+0.306}_{-0.181}$, $α= -1.638^{+0.108}_{-0.099}$, $γ= 0.596^{+0.251}_{-0.210}$ and $δ= 3.810^{+2.045}_{-1.811}$. The inferred average satellite fraction is within $\sim 5-35\%$ for our fiducial results and we do not see any clear trends with redshift or stellar mass. Furthermore, we find that the inferred average galaxy bias values follow the generally expected trends with stellar mass and redshift. Our study is the first SHMR in DES in this mass range, and we expect the stellar mass sample to be of general interest for other science cases.

Zacharegkas, G. [Argonne; Chicago U., KICP] (ORCID↗
NASA NTRS1995

The fundamental plane correlations for globular clusters

In the parameter space whose axes include a radius (core, or half-light), a surface brightness (central, or average within the half-light radius), and the central projected velocity dispersion, globular clusters lie on a two-dimensional surface (a plane, if the logarithmic quantities are used). This is analogous to the 'fundamental plane' of elliptical galaxies. The implied bivariate correlations are the best now known for globular clusters. The derived scaling laws for the core properties imply that cluster cores are fully virialized, homologous systems, with a constant (M/L) ratio. The corresponding scaling laws on the half-light scale are differrent, but are nearly identical to those derived from the 'fundamental plane' of ellipticals. This may be due to the range of cluster concentrations, which are correlated with other parameters. A similar explanation for elliptical galaxies may be viable. These correlations provide new empirical constraints for models of globular cluster formation and evolution, and may also be usable as rough distance-indicator relations for globular clusters.

Djorgovski, S.↗
NASA NTRS1994

X-Ray Emission from a Simulated Cluster of Galaxies

Using the 1993 cluster simulation of Katz & White, we analyze the intracluster medium and investigate the accuracy of the standard hydrostatic method for determining cluster masses. We show that the simulated cluster gas is in hydrostatic equilibrium with a subsonic flow toward the center. Inside a radius of (approx.) 100 kpc, this flow is in a steady state. The cooling time is shorter than a Hubble time within the central 50 kpc. The flow rate is regulated by the gas sink in the middle of the cluster and the PdV work done as the gas flows in, verifying the standard cooling flow scenario. We simulate observations of the cluster using the instrument parameters of the EXOSAT ME detector and the Einstein IPC detector. Even though the intracluster gas is not isothermal, isothermal models of the cluster, excluding regions within 100 kpc of galaxies, fit the EXOSAT X-ray spectra as well as they fit real clusters. The X- ray surface brightness distribution is similar to that of real clusters, again excluding the galaxies. We simulate the procedure used to determine the masses of real clusters. We use the equation of hydrostatic equilibrium together with the temperature derived from an isothermal fit to the simulated EXOSAT spectrum and the density profile derived from a fit to the simulated IPC surface brightness profile to determine the mass. A comparison of the derived mass profile to the actual mass profile shows that errors of a factor of 2 are possible. If the actual temperature profile is used, the cluster mass is found to an accuracy of better than 25% within the virial radius.

Tsai, John C.↗
NASA NTRS1994

The cosmological dependence of cluster density profiles

We use N-body simulations to study the shape of mean cluster density and velocity profiles in the nonlinear regime formed via gravitational instability. The dependence of the final structure on both cosmology and initial density field is examined, using a grid of cosmologies and scale-free initial power spectra P(k) varies as k(exp n). Einstein-de Sitter, open (Omega(sub 0) = 0.2 and 0.1) and flat, low density (Omega(sub 0) = 0.2 lambda(sub 0) = 0.8) models are examined, with initial spectral indices n = -2, -1 and 0. For each model, we stack clusters in an appropriately scaled manner to define an average density profile in the nonlinear regime. The profiles are well fit by a power law rho(r) varies as r(exp -alpha) for radii whereat the local density contrast is between 100 and 3000. This covers 99% of the cluster volume. We find a clear trend toward steeper slopes (larger alphas) with both increasing n and decreasing Omega(sub 0). The Omega(sub 0) dependence is partially masked by the n dependence; there is degeneracy in the values of alpha between the Einstein-de Sitter and flat, low-density cosmologies. However, the profile slopes in the open models are consistently higher than the Omega = 1 values for the range of n examined. Cluster density profiles are thus potentially useful cosmological diagnostics. We find no evidence for a constant density core in any of the models, although the density profiles do tend to flatten at small radii. Much of the flattening is due to the force softening required by the simulations. An attempt is made to recover the unsoftened profiles assuming angular momentum invariance. The recovered profiles in Einstein-de Sitter cosmologies are consistent with a pure power law up to the highest density contrasts (10(exp 6)) accessible with our resolution. The low-density models show significant deviation from a power law above density contrasts approximately 10(exp 5). We interpret this curvature as reflecting the non-scale-invariant nature of the background cosmology in these models. These results are at the limit of our resolution and so should be tested in the future using simulations with larger numbers of particles. Such simulations will also provide insight on the broader problem of understanding, in a statistical sense, the full phase space structure of collapsed, cosmological halos.

Crone, Mary M.↗
NASA NTRS1987

Depletion of interstitial oxygen in silicon and the thermal donor model

It is shown here that the experimental results of Newman (1985) and Tan et al. (1986) regarding the loss of oxygen interstitials during 450 C annealing of Czochralski silicon are consistent with the recently proposed model of Borenstein, Peak, and Corbett (1986) for thermal donor formation. Calculations were carried out for TD cores corresponding to O2, O3, O4, and/or O5 clusters. A simple model which attempts to capture the essential physics of the interstitial depletion has been constructed, and is briefly described.

Borenstein, Jeffrey T.↗
DOE OSTI2026

Dark Matter Constraints from Small-Scale Cosmic Structure

Small-scale cosmic structure provides a powerful test of the fundamental nature of dark matter (DM). A wide range of DM models impact matter clustering on small scales, including warm, fuzzy, and (self-)interacting DM. In these scenarios, DM physics such as free-streaming, wave interference, and self/Standard Model interactions alter the abundance and internal structure of DM halos. Cosmological and astrophysical probes of nonlinear structure---including dwarf galaxies, strong lensing, the Lyman-$α$ forest, stellar streams, and high-redshift galaxies---are therefore sensitive to these effects. Here, we review DM constraints provided by small-scale structure, focusing on observables that probe scales smaller than $\sim 1~\mathrm{Mpc}$, which define the frontier of current measurements. We summarize how these constraints have been translated to limits on microphysical DM models, and we discuss key modeling uncertainties and observational systematics. Finally, we highlight the growing importance of probe combination and simulation-based inference for this field, and we overview upcoming observational facilities that will sharpen small-scale structure tests of DM physics.

Nadler, Ethan O. [UC, San Diego] (ORCID:0000000211↗
DOE OSTI2025

Comparing XRISM Cluster Velocity Dispersions with Predictions from Cosmological Simulations: Are Feedback Models Too Ejective?

The dynamics of the intracluster medium (ICM), the hot plasma that fills galaxy clusters, are shaped by gravity-driven cluster mergers and feedback from supermassive black holes (SMBHs) in the cluster cores. XRISM measurements of ICM velocities in several clusters offer insights into these processes. We compare XRISM measurements for nine galaxy clusters (Virgo, Perseus, Centaurus, Hydra-A, PKS 0745–19, A2029, Coma, A2319, and Ophiuchus) with predictions from three state-of-the-art cosmological simulation suites, TNG-Cluster, the Three Hundred Project GADGET-X, and GIZMO-SIMBA, that employ different models of feedback. In cool cores, XRISM reveals systematically lower velocity dispersions than the simulations predict, with all 10 measurements below the median simulated values by a factor of 1.5–1.7 on average and all falling within the bottom 10% of the predicted distributions. The observed kinetic-to-total pressure ratio is also lower, with a median value of 2.2%, compared to the predicted 5.0%–6.5% for the three simulations. Outside the cool cores and in non-cool-core (NCC) clusters, simulations show better agreement with XRISM measurements, except for the outskirts of the relaxed, cool-core cluster A2029, which exhibits an exceptionally low kinetic pressure support (<1%), with none of the simulated systems in either of the three suites reaching such low levels. The NCC Coma and A2319 exhibit dispersions at the lower end but within the simulated spread. Our comparison suggests that the three numerical models may overestimate the kinetic effects of SMBH feedback in cluster cores. Additional XRISM observations of NCC clusters will clarify if there is a systematic tension in the gravity-dominated regime as well.

galaxy clusters↗