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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Wang-Landau density of states based study of the folding-unfolding transition in the mini-protein Trp-cage (TC5b)

We present the results of a high-statistics equilibrium study of the folding/unfolding transition for the 20-residue mini-protein Trp-cage (TC5b) in water. The ECEPP/3 force field is used and the interaction with water is treated by a solvent-accessible surface area method. A Wang-Landau type simulation is used to calculate the density of states and the conditional probabilities for the various values of the radius of gyration and the number of native contacts at fixed values of energy—along with a systematic check on their convergence. All thermodynamic quantities of interest are calculated from this information. The folding-unfolding transition corresponds to a peak in the temperature dependence of the computed specific heat. This is corroborated further by the structural signatures of folding in the distributions for radius of gyration and the number of native contacts as a function of temperature. The potentials of mean force are also calculated for these variables, both separately and jointly. A local free energy minimum, in addition to the global minimum, is found in a temperature range substantially below the folding temperature. The free energy at this second minimum is approximately 5 k{sub B}T higher than the value at the global minimum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Event patterns extracted from top quark-related spectra in proton-proton collisions at 8 TeV

We analyze the transverse momentum (p T ) and rapidity (y) spectra of top quark pairs, hadronic top quarks, and top quarks produced in proton-proton (pp) collisions at center-of-mass energy $\sqrt{s}=8$ TeV. For ${p}_{{\rm{T}}}$ spectra, we use the superposition of the inverse power-law suggested by the QCD (quantum chromodynamics) calculus and the Erlang distribution resulting from a multisource thermal model. For y spectra, we use the two-component Gaussian function resulting from the revised Landau hydrodynamic model. The modelling results are in agreement with the experimental data measured at the detector level, in the fiducial phase-space, and in the full phase-space by the ATLAS Collaboration at the Large Hadron Collider (LHC). Based on the parameter values extracted from p T and y spectra, the event patterns in three-dimensional velocity (β x -β y -β z ), momentum (p x -p y -p z ), and rapidity (y 1 -y 2 -y) spaces are obtained, and the probability distributions of these components are also obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Dielectric relaxation analysis of Pb(Zr{sub 0.54},Ti{sub 0.46})O{sub 3} thin films: Electric field dependence

350 nm-thick Perovskite PbZr{sub 0.54}Ti{sub 0.46}O{sub 3} (PZT) thin films were deposited on Al{sub 2}O{sub 3} substrates by sputtering with and without an additional 10-nm-thick TiO{sub x} buffer layer. X-ray diffraction patterns showed that in presence of TiO{sub x} buffer layer, PZT film was highly oriented along the (111) direction film, whereas the unbuffered, counterpart was polycrystalline. A full wave electromagnetic analysis using a vector finite element method was performed to determine the tunability and the complex permittivity up to 67 GHz. A comparison between the electromagnetic analysis and Cole-Cole relaxation model was proposed. Through an original study of the relaxation time as a function of the electric field, values, such as 2 ps and 0.6 ps, were estimated for E{sub DC} = 0 kV/cm and 235 kV/cm, respectively, and in both cases (111)-PZT and polycrystalline-PZT. The distribution of relaxation times is found to be larger for (111)-PZT film, which is probably related to the film microstructure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

THE AXIS RATIO DISTRIBUTION OF X-RAY CLUSTERS OBSERVED BY XMM-NEWTON

We derive the axis ratio distribution of X-ray clusters using the XMM-Newton catalog. By fitting the contour lines of the X-ray image by ellipses, we confirm that the X-ray distribution is well approximated by the elliptic distribution with a constant axis ratio and direction. We construct a simple model describing the axis ratio of the X-ray gas assuming the hydrostatic equilibrium embedded in the triaxial dark matter halo model proposed by Jing and Suto and the hydrostatic equilibrium. We find that the observed probability density function of the axis ratio is consistent with this model prediction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

SIZE OF THE VELA PULSAR'S EMISSION REGION AT 18 cm WAVELENGTH

We present measurements of the linear diameter of the emission region of the Vela pulsar at observing wavelength {lambda} = 18 cm. We infer the diameter as a function of pulse phase from the distribution of visibility on the Mopra-Tidbinbilla baseline. As we demonstrate, in the presence of strong scintillation, finite size of the emission region produces a characteristic W-shaped signature in the projection of the visibility distribution onto the real axis. This modification involves heightened probability density near the mean amplitude, decreased probability to either side, and a return to the zero-size distribution beyond. We observe this signature with high statistical significance, as compared with the best-fitting zero-size model, in many regions of pulse phase. We find that the equivalent FWHM of the pulsar's emission region decreases from more than 400 km early in the pulse to near zero at the peak of the pulse and then increases again to approximately 800 km near the trailing edge. We discuss possible systematic effects and compare our work with previous results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE SIGNATURE OF THE WARM-HOT INTERGALACTIC MEDIUM IN WMAP AND THE FORTHCOMING PLANCK DATA

We compute the cross-correlation between the Warm-Hot Intergalactic Medium and maps of cosmic microwave background temperature anisotropies using a log-normal probability density function to describe the weakly nonlinear matter density field. We search for this contribution in the data measured by the Wilkinson Microwave Anisotropy Probe. We use a template of projected matter density reconstructed from the Two-Micron All-Sky Redshift Survey as a tracer of the electron distribution. The spatial distribution of filaments is modeled using the recently developed Augmented Lagrangian Perturbation Theory. On the scales considered here, the reconstructed density field is very well described by the assumed log-normal distribution function. We predict that the cross-correlation will have an amplitude of 0.03-0.3 {mu}K. The measured value is close to 1.5 {mu}K, compatible with random alignments between structure in the template and in the temperature anisotropy data. Using the W1 Differencing Assembly to remove this systematic gives a residual correlation dominated by Galactic foregrounds. Planck could detect the Warm-Hot Medium if it is well traced by the density field reconstructed from galaxy surveys. The 217 GHz channel will allow to eliminate spurious contributions and its large frequency coverage can show the sign change from the Rayleigh-Jeans to the Wien part of the spectrum, characteristic of the thermal Sunyaev-Zel'dovich effect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Low energy Ar{sup +} bombardment of GaN surfaces: A statistical study of ion reflection and sputtering

Statistical molecular dynamics simulations are performed to analyze the sputtering of w-GaN (wurtzite) and z-GaN (zinc blende) surfaces under 100 eV Ar{sup +} ion bombardment. Ion reflection and physical sputtering mechanisms are investigated as a function of the ion impact angle and the crystalline nature of samples. The probability of ion reflection is lower for the w-GaN phase and increases with the angle of incidence {theta}{sub i}. As {theta}{sub i} becomes more glancing, the reflected ions become more energetic and their angular distribution tends to narrow. The sputtering yields of w-GaN and z-GaN surfaces are maximum for {theta}{sub i}=45 deg. For near-normal incidence, the probability of sputtering is smaller for the w-GaN phase, suggesting that the atomic arrangement in the pristine state modifies the characteristics of the momentum transfer occurring between the ion and the surface atoms during the collision cascade. Atomic nitrogen sputters preferentially and represents 87% to 100% of sputtered species due to its lower mass. These statistical results differ from the predictions of continuous ion bombardment simulations since the surfaces are not allowed to evolve self-consistently during the gathering of impact statistics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Conditional Pseudo-Reversible Normalizing Flow for Surrogate Modeling in Quantifying Uncertainty Propagation

We introduce a conditional pseudo-reversible normalizing flow (PR-NF) that directly learns conditional probability distributions from noisy physical models to efficiently quantify both forward and inverse uncertainty propagation. Traditional surrogate modeling approaches approximate only the deterministic component of physical models, requiring separate noise characterization and computationally expensive sampling methods for inverse problems. Here, in this work, we develop the conditional PR-NF model to directly learn and efficiently generate samples from the conditional probability density functions (PDFs). The training process utilizes dataset consisting of input-output pairs without requiring prior knowledge about the noise and the function. Once trained, our model efficiently generates samples from conditional PDFs for any input within the training domain. Moreover, the pseudo-reversibility feature allows for the use of fully connected neural network architectures, which simplifies the implementation and enables theoretical analysis. We provide a rigorous convergence analysis of the conditional PR-NF model, showing its ability to converge to the target conditional PDF using the Kullback−Leibler divergence. To demonstrate the effectiveness of our method, we apply it to several benchmark tests and a real-world geologic carbon storage problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A New Framework for Interstellar Medium Emission Line Models: Connecting Multiscale Simulations across Cosmological Volumes

The James Webb Space Telescope (JWST) and Atacama Large Millimeter/submillimeter Array have detected emission lines from the ionized interstellar medium (ISM) in some of the first galaxies at z ≳ 6. These measurements present an opportunity to better understand galaxy assembly histories and may allow important tests of state-of-the-art galaxy formation simulations. It is challenging, however, to model these lines in their proper cosmological context. In order to meet this challenge, we introduce a novel subgrid line emission modeling framework. The framework uses the high-z zoom-in simulation suite from the Feedback in Realistic Environments (FIRE) collaboration. The line emission signals from H II regions within each simulated FIRE galaxy are modeled using the semianalytic HIIL INES code. A machine learning approach is then used to determine the conditional probability distribution for the line luminosity to stellar-mass ratio from the H II regions around each simulated stellar particle. This conditional probability distribution can then be applied to predict the line luminosities around stellar particles in lower-resolution, yet larger volume cosmological simulations. As an example, we apply this approach to the IllustrisTNG simulations at z = 6. The resulting predictions for the [O II ], [O III ], and Balmer line luminosities as a function of star formation rate agree well with current observations. Our predictions differ, however, from related works in the literature, which lack detailed subgrid ISM models. This highlights the importance of our multiscale simulation modeling framework. Finally, we provide forecasts for future line luminosity function measurements from the JWST and quantify the cosmic variance in such surveys.

(ISM:) H II regions↗
DOE OSTI2025

Game Strategies for Entanglement Paths in Quantum Network Infrastructure

Entanglement distribution is a core function of quantum networks, and the paths used for this purpose are composed of quantum and conventional network components and are routed through physical facility sites. A game theoretic model is formulated for the defense of entanglement paths in a quantum network infrastructure by modeling the correlations and probabilities of reinforcement and failure of its components. A sum-form utility function is used to capture the cost-benefit trade-offs in reinforcing the entanglement path components to defend against their failures and attacks. Under Nash Equilibrium criteria, estimates of survival probabilities of entanglement paths are derived using the parameters and correlations of quantum, conventional, hybrid, and facility components. They provide insights into the dependencies of entanglement paths on its components, including cross-boundary effects of conventional, quantum, and facility components.

Rao, Nageswara [ORNL] (ORCID:0000000234085941)↗
DOE OSTI2020

Giant virus diversity and host interactions through global metagenomics

Our current knowledge about nucleocytoplasmic large DNA viruses (NCLDVs) is largely derived from viral isolates that are co-cultivated with protists and algae. Here we reconstructed 2,074 NCLDV genomes from sampling sites across the globe by building on the rapidly increasing amount of publicly available metagenome data. This led to an 11-fold increase in phylogenetic diversity and a parallel 10-fold expansion in functional diversity. Analysis of 58,023 major capsid proteins from large and giant viruses using metagenomic data revealed the global distribution patterns and cosmopolitan nature of these viruses. The discovered viral genomes encoded a wide range of proteins with putative roles in photosynthesis and diverse substrate transport processes, indicating that host reprogramming is probably a common strategy in the NCLDVs. Furthermore, inferences of horizontal gene transfer connected viral lineages to diverse eukaryotic hosts. We anticipate that the global diversity of NCLDVs that we describe here will establish giant viruses-which are associated with most major eukaryotic lineages-as important players in ecosystems across Earth's biomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Schwinger-Dyson equations in large-N quantum field theories and nonlinear random processes

We propose a stochastic method for solving Schwinger-Dyson equations in large-N quantum field theories. Expectation values of single-trace operators are sampled by stationary probability distributions of the so-called nonlinear random processes. The set of all the histories of such processes corresponds to the set of all planar diagrams in the perturbative expansions of the expectation values of singlet operators. We illustrate the method on examples of the matrix-valued scalar field theory and the Weingarten model of random planar surfaces on the lattice. For theories with compact field variables, such as sigma models or non-Abelian lattice gauge theories, the method does not converge in the physically most interesting weak-coupling limit. In this case one can absorb the divergences into a self-consistent redefinition of expansion parameters. A stochastic solution of the self-consistency conditions can be implemented as a 'memory' of the random process, so that some parameters of the process are estimated from its previous history. We illustrate this idea on the two-dimensional O(N) sigma model. The extension to non-Abelian lattice gauge theories is discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

BINARY FORMATION MECHANISMS: CONSTRAINTS FROM THE COMPANION MASS RATIO DISTRIBUTION

We present a statistical comparison of the mass ratio distribution of companions, as observed in different multiplicity surveys, to the most recent estimate of the single-object mass function. The main goal of our analysis is to test whether or not the observed companion mass ratio distribution (CMRD) as a function of primary star mass and star formation environment is consistent with having been drawn from the field star initial mass function (IMF). We consider samples of companions for M dwarfs, solar-type stars, and intermediate-mass stars, both in the field as well as clusters or associations, and compare them with populations of binaries generated by random pairing from the assumed IMF for a fixed primary mass. With regard to the field we can reject the hypothesis that the CMRD was drawn from the IMF for different primary mass ranges: the observed CMRDs show a larger number of equal-mass systems than predicted by the IMF. This is in agreement with fragmentation theories of binary formation. For the open clusters {alpha} Persei and the Pleiades we also reject the IMF random-pairing hypothesis. Concerning young star-forming regions, currently we can rule out a connection between the CMRD and the field IMF in Taurus but not in Chamaeleon I. Larger and different samples are needed to better constrain the result as a function of the environment. We also consider other companion mass functions and we compare them with observations. Moreover the CMRD both in the field and clusters or associations appears to be independent of separation in the range covered by the observations. Combining therefore the CMRDs of M (1-2400 AU) and G (28-1590 AU) primaries in the field and intermediate-mass primary binaries in Sco OB2 (29-1612 AU) for mass ratios, q = M{sub 2}/M{sub 1}, from 0.2 to 1, we find that the best chi-square fit follows a power law dN/dq{proportional_to}q {sup {beta}}, with {beta} = -0.50 {+-} 0.29, consistent with previous results. Finally, we note that the Kolmogorov-Smirnov test gives a {approx}1% probability of the observed CMRD in the Pleiades and Taurus being consistent with that observed for solar-type primaries in the field over comparable primary mass range. This highlights the value of using CMRDs to understand which star formation events contribute most to the field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Strategies for Flood Resilience and Grid Investment Among Iowa's Electric Distribution Utilities

Flooding poses a growing threat to Iowa's electric distribution system, yet utilities face significant data and modeling challenges in planning effective resilience investments. This report provides a foundational assessment of how distribution utilities in Iowa, investor-owned, municipal, and cooperative, approach resilience planning, with a focus on flood risk. It combines hazard characterization, review of state and utility practices, and application of NLR's Energy Resilience Analysis for Distribution Systems (ERAD) and Capacity Expansion Decision Support for Distribution Networks (CADET) tools. Using FEMA floodplains, Iowa Flood Center depth grids, and utility infrastructure data, the analysis quantifies asset exposure, simulates outage risks, and evaluates resilience strategies such as pole hardening, undergrounding, and substation protection. Results indicate that while feeder-level upgrades provide incremental benefits, the most significant reductions in outage risk are achieved through targeted substation interventions. The report highlights key data gaps, such as limited elevation data and fragility functions, and underscores the need for probability-weighted investment frameworks to address both frequent and catastrophic flood events. These insights aim to support utilities, state agencies, and federal partners in prioritizing resilience investments that safeguard Iowa's electric grid against future flooding.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Superconducting Tunnel Junctions for High-Precision EUV Spectroscopy

We have characterized the photon response of superconducting tunnel junctions in the extreme ultraviolet energy range below 100 eV with a pulsed 355 nm laser. The detectors are operated at rates up to 5000 counts/s, are very linear in energy and have an energy resolution between 0.9 and 2 eV. Here, we observe multiple peaks that correspond to an integer number of photons with a Poissonian probability distribution and that can be used for high-accuracy energy calibration. The uncertainty of the centroid depends on the detector resolution and the counting statistics and can be as low as 1 meV for well-separated peaks with > 10 5 counts. We discuss the precision of the peak centroid as a function of detector resolution and total number of counts and the accuracy of the energy calibration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

A probability density function model describing height estimation uncertainty due to image pixel intensity noise in digital fringe projection measurements

Digital fringe projection is a surface-profiling technique used for highly accurate non-contact measurements. As with any measurement technique, a variety of sources degrade to the measurement accuracy of the method. Here, this paper presents an analytically-derived probability density function that explicitly models the surface height measurement error due to inevitable phase measurement error, and it includes the specific case of pixel noise inducing the phase measurement error that ultimately leads to the height estimation error. The accuracy of the model was validated through Monte-Carlo simulations of resultant height distributions subject to arbitrarily correlated pixel intensity noise and experimental digital fringe projection measurements where the pixel-by-pixel height uncertainty estimations were compared to the predictions of the derived model.

42 ENGINEERING↗
DOE OSTI2019

Density effects on post-shock turbulence structure and dynamics

Turbulence structure resulting from multi-fluid or multi-species, variable-density isotropic turbulence interaction with a Mach 2 shock is studied using turbulence-resolving shock-capturing simulations and Eulerian (grid) and Lagrangian (particle) methods. The complex roles that density plays in the modification of turbulence by the shock wave are identified. Statistical analyses of the velocity gradient tensor (VGT) show that density variations significantly change the turbulence structure and flow topology. Specifically, a stronger symmetrization of the joint probability density function (PDF) of second and third invariants of the anisotropic VGT, PDF $(Q^{\ast },R^{\ast })$ , as well as the PDF of the vortex stretching contribution to the enstrophy equation, are observed in the multi-species case. Furthermore, subsequent to the interaction with the shock, turbulent statistics also acquire a differential distribution in regions having different densities. This results in a nearly symmetric PDF $(Q^{\ast },R^{\ast })$ in heavy-fluid regions, while the light-fluid regions retain the characteristic tear-drop shape. To understand this behaviour and the return to ‘standard’ turbulence structure as the flow evolves away from the shock, Lagrangian dynamics of the VGT and its invariants is studied by considering particle residence times and conditional particle variables in different flow regions. The pressure Hessian contributions to the VGT invariants transport equations are shown to be not only affected by the shock wave, but also by the density in the multi-fluid case, making them critically important to the flow dynamics and turbulence structure.

42 ENGINEERING↗
DOE OSTI2016

Probing the Crystal Structure and Formation Mechanism of Lanthanide-Doped Upconverting Nanocrystals

Lanthanide (Ln)-doped upconverting nanocrystals (UCNCs), such as NaLnF 4 (with Ln = lanthanide), constitute an important class of nanoscale materials due to their capacity to convert near-infrared photons into near-ultraviolet or visible light. Although under intense investigation for more than a decade, UCNCs have been relatively underexplored especially regarding their crystal structure and mechanisms of formation in organic media. The former is needed to explain the relationship between atomic scale structure and upconversion (UC) properties of UCNCs (i.e., local symmetry for 4f–4f transition probability, Ln 3+ distances for energy migration), while the latter is essential to finely tune the size, morphology, chemical composition, and architecture of well-defined upconverting nanostructures, which constitute the experimental levers to modify the optical properties. In this contribution, we use synchrotron-based diffraction experiments coupled to Rietveld and pair distribution function (PDF) analyses to understand the formation of NaGdF 4 :Yb:Er UCNCs in organic media and to investigate their crystal structure. Our results reveal a complex mechanism of the formation of NaGdF 4 :Yb:Er UCNCs based on chemical reactions involving molecular clusters and in situ-generated, crystalline sodium fluoride at high temperature. Additionally, a detailed crystallographic investigation of NaGdF 4 :Yb:Er UCNCs is presented. Our Rietveld and PDF analyses show that the space group P$\bar{6}$ is the one that best describes the crystal structure of NaGdF 4 :Yb:Er UCNCs contrary to what has been recently proposed. Further, our Rietveld and PDF data reveal the formation of bulk-like crystal structure down to 10 nm with limited distortions. Finally, the results presented in this paper constitute an important step toward the comprehensive understanding of the underlying picture that governs UC properties of lanthanide-doped nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗