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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Entropy and climate. I - ERBE observations of the entropy production of the earth

An approximate method for estimating the global distributions of the entropy fluxes flowing through the upper boundary of the climate system is introduced, and an estimate of the entropy exchange between the earth and space and the entropy production of the planet is provided. Entropy fluxes calculated from the Earth Radiation Budget Experiment measurements show how the long-wave entropy flux densities dominate the total entropy fluxes at all latitudes compared with the entropy flux densities associated with reflected sunlight, although the short-wave flux densities are important in the context of clear sky-cloudy sky net entropy flux differences. It is suggested that the entropy production of the planet is both constant for the 36 months of data considered and very near its maximum possible value. The mean value of this production is 0.68 x 10 exp 15 W/K, and the amplitude of the annual cycle is approximately 1 to 2 percent of this value.

Stephens, G. L.↗
DOE OSTI2016

Physical optics simulations with PHASE for SwissFEL beamlines

PHASE is a software tool for physical optics simulation based on the stationary phase approximation method. The code is under continuous development since about 20 years and has been used for instance for fundamental studies and ray tracing of various beamlines at the Swiss Light Source. Along with the planning for SwissFEL a new hard X-ray free electron laser under construction, new features have been added to permit practical performance predictions including diffraction effects which emerge with the fully coherent source. We present the application of the package on the example of the ARAMIS 1 beamline at SwissFEL. The X-ray pulse calculated with GENESIS and given as an electrical field distribution has been propagated through the beamline to the sample position. We demonstrate the new features of PHASE like the treatment of measured figure errors, apertures and coatings of the mirrors and the application of Fourier optics propagators for free space propagation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Shape evolution of neutron-rich 106,108,110 Mo isotopes in the triaxial degree of freedom

Background: Neutron-rich nuclei with mass number between 100 and 110 attract much attention, since several kinds of shapes, such as spherical, prolate, oblate, and triaxial shapes, are predicted. In particular, for neutron-rich Mo isotopes, different models predict different magnitudes and rigidity of triaxial deformation. Previous interpretations of experimental results based solely on low-lying $2^+_2$ states are insufficient to distinguish between the rigid triaxial shape, $\gamma$ vibration, or $\gamma$-soft rotor. Purpose: The shape evolution of 106 Mo, 108 Mo, and 110 Mo is investigated through their $2^+_1$-state lifetimes, decay-branching ratios of the $2^+_2$ state, and energies of the low-lying collective excited states with $K^π = 0^+, 2^+$, and $4^+$. Method: $\beta$-delayed $\gamma$-ray spectroscopy was employed for neutron-rich Nb and Zr isotopes produced at the RIKEN RI Beam Factory to populate excited states in 106 Mo, 108 Mo, and 110 Mo. The EUroball-RIKEN Cluster Array was used for high-resolution $\gamma$-ray detection and lifetimes of the $2^+_1$ states were determined using the UK fast-timing array of LaBr 3 (Ce) detectors. Results: New $\gamma$-ray transitions and levels are reported, including newly assigned $0^+_2$ states in 108,110 Mo. Quadrupole deformations were obtained for 106,108,110 Mo from their $2^+_1$ energies and lifetimes. The $\beta$-delayed neutron-emission probabilities of 108 Nb and 110 Nb were determined by examining the $\gamma$ rays of their respective daughter decays. Conclusions: In this work, the even-odd energy staggering in the $2^+_2$ band was compared with typical patterns of the $\gamma$-vibrational band, rigid triaxial rotor, and $\gamma$-soft rotor. The very small even-odd staggering of 106 Mo, 108 Mo, and 110 Mo favors a $\gamma$-vibrational band assignment. The kinematic moment of inertia for the $2^+_2$ band showed a trend similar to the ground-state band, which is as expected for the $\gamma$-vibrational band. Beyond-mean-field calculations employing the constrained Hartree-Fock-Bogoliubov and local quasiparticle-random-phase approximation method using the SLy5 + T interaction reproduced the ground and $2^+_2$ bands in 106 Mo and 108 Mo. The collective wave functions are consistent with the interpretation of the $2^+_2$ band as the $\gamma$-vibrational band of the prolate shape. However, the staggering pattern observed in 110 Mo differs from the one suggested in the calculations which predict a $\gamma$-soft rotor. There was no experimental indication of the oblate shape or the $\gamma$-soft rotor predicted in these Mo isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Electric radiation mapping of silver/zinc oxide nanoantennas by using electron holography

In this work, we report the fabrication of self-assembled zinc oxide nanorods grown on pentagonal faces of silver nanowires by using microwaves irradiation. The nanostructures resemble a hierarchal nanoantenna and were used to study the far and near field electrical metal-semiconductor behavior from the electrical radiation pattern resulting from the phase map reconstruction obtained using off-axis electron holography. As a comparison, we use electric numerical approximations methods for a finite number of ZnO nanorods on the Ag nanowires and show that the electric radiation intensities maps match closely the experimental results obtained with electron holography. The time evolution of the radiation pattern as generated from the nanostructure was recorded under in-situ radio frequency signal stimulation, in which the generated electrical source amplitude and frequency were varied from 0 to 5 V and from 1 to 10 MHz, respectively. The phase maps obtained from electron holography show the change in the distribution of the electric radiation pattern for individual nanoantennas. The mapping of this electrical behavior is of the utmost importance to gain a complete understanding for the metal-semiconductor (Ag/ZnO) heterojunction that will help to show the mechanism through which these receiving/transmitting structures behave at nanoscale level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Uncertainty in the visibility mask of a survey and its effects on the clustering of biased tracers

The forecasted accuracy of upcoming surveys of large-scale structure cannot be achieved without a proper quantification of the error induced by foreground removal (or other systematics like 0-point photometry offset). Because these errors are highly correlated on the sky, their influence is expected to be especially important at very large scales, at and beyond the first Baryonic Acoustic Oscillation (BAO). In this work we quantify how the uncertainty in the visibility mask of a survey, that gives the survey depth in a specific sky area, influences the measured power spectrum of a sample of tracers of the density field and its covariance matrix. We start from a very large set of 10,000 catalogs of dark matter (DM) halos in periodic cosmological boxes, produced with the PINOCCHIO approximate method. To make an analytic approach feasible, we assume luminosity-independent halo bias and an idealized geometry for the visibility mask, that is constant in square tiles of physical length l ; this should be interpreted as the projection, at the observation redshift, of the angular correlation scale of the foreground residuals. We find that the power spectrum of these biased tracers can be expressed as the sum of a cosmological term, a mask term and a term involving their convolution. The mask and convolution terms scale like P ∝ l {sup 2}σ {sub A} {sup 2}, where σ {sub A} {sup 2} is the variance of the uncertainty on the visibility mask. With l = 30−100 Mpc/ h and σ {sub A} = 5−20%, the mask term can be significant at k ∼ 0.01−0.1 h /Mpc, and the convolution term can amount to ∼ 1−10% of the total. The influence of mask uncertainty on power spectrum covariance is more complicated: the coupling of the convolution term with the other two gives rise to several mixed terms, that we quantify by difference using the mock catalogs. These are found to be of the same order of the mask covariance, and to introduce non-diagonal terms at large scales. As a consequence, the power spectrum covariance matrix cannot be expressed as the sum of a cosmological and of a mask term. More realistic settings (realistic foregrounds, luminosity-dependent bias) make the analytical approach not feasible, and the problem requires on the one hand usage of extended sets of mock catalogs, on the other hand detailed knowledge of the correlations among errors in the visibility masks. Our results lie down the theoretical bases to quantify the impact that uncertainties in the mask calibration have on the derivation of cosmological constraints from large spectroscopic surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Real corrections to Higgs boson pair production at NNLO in the large top quark mass limit

In this paper we consider the next-to-next-to-leading order total cross section of Higgs boson pair production in the large top quark mass limit and compute four expansion terms in 1 $ {m}_t^2 $ . To this end, we analytically compute the real-virtual and double-real contributions to the total cross section and combine them with the existing virtual contribution. Good convergence is observed below the top quark threshold, which makes our results a valuable input for approximation methods which aim for next-to-next-to-leading order corrections over the whole kinematic range. We present details on various steps of our calculation; in particular, we provide results for three- and four-particle phase-space master integrals and describe in detail the evaluation of the collinear counterterms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Effects of La Doping and Zn or O Vacancy on the Magnetic Property of ZnO

Research on the magnetic origin and mechanism of La-doped ZnO system has been controversial. To solve this problem, we studied the effects of La doping and Zn or O vacancy on the magnetic property of ZnO using geometry optimization and energy calculation on the basis of first-principle generalized gradient approximation method of density functional theory. The electronic structures and magnetic properties of undoped ZnO, La-doped ZnO system, and systems with coexisting La doping and Zn or O vacancies were calculated. Results showed that the systems of La-doped ZnO and the coexistence of La doping and O vacancy are nonmagnetic. In addition, the system of La replacing Zn and one Zn vacancy exhibits long-range orderly ferromagnetism, and the Curie temperature of the doping system can achieve room temperature. The magnetism source of the systems with La doping and Zn vacancy coexisting in ZnO demonstrates strong hybrid coupling electron exchange effects existing among Zn-4s, Zn-3p, O-2p, and La-5s orbits that are nearest to the Zn vacancy. The next nearest distance between doping and Zn vacancy leads to the lowest formation energy and highest stability under the same doping condition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Constitutive Modeling of the Flow Stress of GCr15 Continuous Casting Bloom in the Heavy Reduction Process

According to the calculation results of a 3D thermomechanical-coupled finite-element (FE) model of GCr15 bearing steel bloom during a heavy reduction (HR) process, the variation ranges in the strain rate and strain under HR were described. In addition, the hot deformation behavior of the GCr15 bearing steel was studied over the temperature range from 1023 K to 1573 K (750 °C to 1300 °C) with strain rates of 0.001, 0.01, and 0.1 s{sup −1} in single-pass thermosimulation compression experiments. To ensure the accuracy of the constitutive model, the temperature range was divided into two temperature intervals according to the fully austenitic temperature of GCr15 steel [1173 K (900 °C)]. Two sets of material parameters for the constitutive model were derived based on the true stress–strain curves of the two temperature intervals. A flow stress constitutive model was established using a revised Arrhenius-type constitutive equation, which considers the relationships among the material parameters and true strain. This equation describes dynamic softening during hot compression processes. Considering the effect of glide and climb on the deformation mechanism, the Arrhenius-type constitutive equation was modified by a physically based approach. This model is the most accurate over the temperatures ranging from 1173 K to 1573 K (900 °C to 1300 °C) under HR deformation conditions (ignoring the range from 1273 K to 1573 K (1000 °C to 1300 °C) with a strain rate of 0.1 s{sup −1}). To ensure the convergence of the FE calculation, an approximated method was used to estimate the flow stress at temperatures greater than 1573 K (1300 °C).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Exact Bayesian computation using H-functions

In the Bayesian Statistics, the use of conjugate prior distributions allows to obtain exact posterior quantities, avoiding the use of approximate methods. However, there are only a few conjugate structures available, which limits the use in practical problems. In this work we propose a general procedure to obtain the posterior distribution in an exact form in non-conjugate location parameter models with known (possibly, heteroskedastic) variance. The theory is based on special functions, specifically the H-function, which embraces most of the probability distributions. We express explicitly in a computable form all the Bayesian tools for posterior inferences, that is the posterior and the posterior predictive distributions and their moments, as well as the cumulative posterior distribution. As an illustration we consider a problem in astronomy of estimating the distance to the Large Magellanic Cloud, the largest galaxy now orbiting the Milky Way Galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

ONIX: An open-source depletion code

Open Source software enables innovative, community-based software development. ONIX brings this concept to the field of depletion calculations. It is an open-source depletion software to be used for nuclear reactor simulations, for fissile material production analysis as well as for nuclear arms control applications. ONIX provides a module to solve the depletion equation using a Chebyshev Rational Approximation Method. For the generation of one-group cross sections, it includes a coupling interface for the open-source neutron transport code, OpenMC, as well as a module to read pre-computed values in a stand-alone mode. ONIX has special features to optimize nuclear data libraries, to update isomeric branching ratio during burnup, and to support automation of simulations for nuclear archaeology. In conclusion, ONIX has been validated against results from numerical and experimental benchmarks, and its results agree with other methods within expected error ranges.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Cost-optimal evaluation of centralized and distributed microgrid topologies considering voltage constraints

Optimal design of hybrid renewable mini-grids requires both economic and power quality considerations. Existing modeling approaches address these considerations via separate or loosely coupled models. Here, we extend REopt—a techno-economic optimization model developed at the National Renewable Energy Laboratory—to consider both within a single model. REopt formulates the design problem as a mixed-integer linear program that solves for a site's optimal technology mix, sizing, and operation to minimize life cycle cost. REopt has traditionally assumed a single node system. In the work presented here, we expand the REopt platform to consider multiple connected nodes with associated voltage constraints. In order to do this, we model power flow using a fixed-point linear approximation method. Additionally, we then use the model to explore design considerations of mini-grids in Sub-Saharan Africa. Specifically, we evaluate under what combinations of transmission line distance and capacity it is technically viable and economically preferable to build multiple isolated mini-grids versus an interconnected, centralized system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Non -degenerate marginal-likelihood calibration with application to quantum characterization

Here, we propose a marginal likelihood strategy within the Kennedy-O’Hagan (KOH) Bayesian framework, where a Gaussian process (GP) models the discrepancy between a physical system and its simulator. Our approach introduces a novel marginalized likelihood by integrating out the degenerate eigenspace of the covariance matrix, rather than approximating the original likelihood. Unlike approximation methods that compromise accuracy for computational efficiency, our method defines an exact likelihood—distinct from the original but preserving all relevant information. This formulation achieves computational efficiency and stability, even for large datasets where the covariance matrix nears degeneracy. Applied to the characterization of a superconducting quantum device at Lawrence Livermore National Laboratory, the approach enhances the predictive accuracy of the Lindblad master equations for modeling Ramsey measurement data by effectively quantifying uncertainties consistent with the quantum data.

general physics↗
DOE OSTI2024

Magnetism and finite-temperature effects in UZr 2 : A density functional theory analysis

The structure and the thermophysical properties of d-UZr 2 are investigated using 0 K density functional theory and ab initio molecular dynamics (AIMD). Modeling the true paramagnetic state of this intermetallic compound has been challenging using first-principles calculations. For the first time, we find that the generalized gradient approximation method without applying an on-site Coulomb interaction term (Hubbard U) can result in a ground state that is antiferromagnetic (AFM). We believe that this weak AFM ground state is the closest to the real paramagnetic state. We found that structure optimization at finite temperatures using AIMD is necessary to achieve this ground state instead of the non-magnetic and ferromagnetic states previously reported in the literature. Our findings indicate that applying the Hubbard U on uranium f-orbitals in this metallic system is unnecessary and not recommended, as it leads to a large overestimation of the volume and introduces an unphysical strong spin polarization. Finally, our approach results in atomic volume, thermal expansion, and heat capacities that have strong agreement with experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

How do mirror charge radii constrain density dependence of the symmetry energy?

It has recently been suggested that differences in the charge radii of mirror nuclei (Δ$R^{mirr}_{ch}$) are strongly correlated with the neutron-skin thickness ($R_{skin}$) of neutron-rich nuclei and with the slope of the symmetry energy ($L$). To test this assumption, we present ab initio calculations of $R_{skin}$ in 48 Ca and 208 Pb, Δ$R^{mirr}_{ch}$ in 36 Ca$-$ 36 S, 38 Ca$-$ 38 Ar, 41 Sc$-$ 41 Ca, 48 Ni$-$ 48 Ca, 52 Ni$-$ 52 Cr, and 54 Ni$-$ 54 Fe mirror pairs, and $L$. Employing the recently developed 34 chiral interaction samples, identified by the history matching approach, we conduct rigorous statistical analysis of correlations among Δ$R^{mirr}_{ch}$, $R_{skin}$ and $L$, accounting for quantified uncertainties from low-energy constants of chiral interaction, chiral effective field theory truncation and many-body method approximation. The ab initio results reveal an appreciable Δ$R^{mirr}_{ch}$ $-$ $L$ correlation in $fp$-shell mirror pairs. However, contrary to previous studies, the present calculation finds that the studied $sd$-shell mirror pairs do not exhibit any Δ$R^{mirr}_{ch}$ $-$ $L$ correlation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models

High-throughput calculations based on molecular simulations to predict the adsorption of molecules inside metal–organic frameworks (MOFs) have become a useful complement to experimental efforts to identify promising adsorbents for chemical separations and storage. For computational convenience, all existing efforts of this kind have relied on simulations in which the MOF is approximated as rigid. In this paper, we use extensive adsorption–relaxation simulations that fully include MOF flexibility effects to explore the validity of the rigid framework approximation. We also examine the accuracy of several approximate methods to incorporate framework flexibility that are more computationally efficient than adsorption–relaxation calculations. We first benchmark various models of MOF flexibility for four MOFs with well-established CO 2 experimental consensus isotherms. We then consider a range of adsorption properties, including Henry’s constants, nondilute loadings, and adsorption selectivity, for seven adsorbates in 15 MOFs randomly selected from the CoRE MOF database. Our results indicate that in many MOFs adsorption–relaxation simulations are necessary to make quantitative predictions of adsorption, particularly for adsorption at dilute concentrations, although more standard calculations based on rigid structures can provide useful information. Finally, we investigate whether a correlation exists between the elastic properties of empty MOFs and the importance of including framework flexibility in making accurate predictions of molecular adsorption. Our results did not identify a simple correlation of this type.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cloud Edge Properties Measured by the ARM Shortwave Spectrometer Over Ocean and Land

In this paper, we use the spectrally invariant method to study the variability of cloud optical thickness (τ) and droplet effective radius (r eff ) in transition zones between the cloudy and clear-sky columns observed by Shortwave Array Spectroradiometer-Zenith at the Southern Great Plains Central Facility site (SGP C1) and during the Marine ARM GPCI Investigation of Clouds (MAGIC) field campaign. The spectrally invariant method approximates the spectra in the transition zone as a linear combination of definitely clear and definitely cloudy spectra. The slope and intercept of the linear relations characterize τ and r eff in the transition region, respectively. The radiative transfer model simulations show that that (i) the slope of the visible band is positively correlated with τ, while (ii) the intercept of the near-infrared band has a high negative correlation with r eff . We have analyzed 22 cloud edge cases from the SGP and MAGIC and found that from cloud to clear in the transitions, (a) the slopes of the visible band decrease, indicating the decrease of τ toward cloud edges, and (b) the intercepts of the near-infrared band show a much more significant increase at the SGP than from the MAGIC. The results from observed cases suggest that while τ decreases for all cases, the decrease in r eff is much more significant for cloud over land at the SGP site compared to the ocean counterpart during the MAGIC campaign.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Transition states of spin-forbidden reactions

New approximation method for locating stationary points on lowest spin-coupled potential energy surface (PES) using density functional calculations.

catalysis (heterogeneous), materials and chemistry↗