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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

The formation of primordial binaries in globular clusters by star-disk interactions

The formation of primordial binaries in globular clusters is examined using simple numerical models. Clusters of protostars collapse until their velocity dispersion rises sufficiently to reverse the infall and the cluster reaches equilibrium. During the collapse, interactions between stars and protostellar disks lead to stellar capture. It is found that binary fraction of a few percent typically result. Binary formation is terminated when the velocity dispersion rises to a point at which most encounters result in disk destruction rather than capture. As a result, much gas is returned to the cluster ISM, limiting the star formation efficiency to a value significantly below 100 percent.

Murray, Stephen D.↗
NASA NTRS2016

Multi-Wheat-Model Ensemble Responses to Interannual Climate Variability

We compare 27 wheat models' yield responses to interannual climate variability, analyzed at locations in Argentina, Australia, India, and The Netherlands as part of the Agricultural Model Intercomparison and Improvement Project (AgMIP) Wheat Pilot. Each model simulated 1981e2010 grain yield, and we evaluate results against the interannual variability of growing season temperature, precipitation, and solar radiation. The amount of information used for calibration has only a minor effect on most models' climate response, and even small multi-model ensembles prove beneficial. Wheat model clusters reveal common characteristics of yield response to climate; however models rarely share the same cluster at all four sites indicating substantial independence. Only a weak relationship (R2 0.24) was found between the models' sensitivities to interannual temperature variability and their response to long-termwarming, suggesting that additional processes differentiate climate change impacts from observed climate variability analogs and motivating continuing analysis and model development efforts.

uncertainty↗
DOE OSTI2019

Effect of choosing the Q{sub α}-values and daughter density distributions on the magic numbers predicted by α decays

We investigated the effects of choosing the α-decay energy (Q{sub α}) and particular density distributions of the daughter nuclei on predicting unknown magic numbers, or confirming some of them. The Q{sub α} values were calculated using three models, namely the finite-range droplet model (FRDM), the Weizsäcker–Skyrme (WS4) mass model, and a recent fitting formula. The α-decay half-lives (T{sub α}) of superheavy nuclei of Z = 118–124 have been calculated within the generalized density-dependent cluster model. The double-folding α+core potential was determined based on the M3Y-Reid nucleon–nucleon interaction. We have used the two-parameter Fermi distribution to represent the nuclear density, with four sets of parameters that were determined based on electron scattering data and different microscopic calculations. Upon investigating the relative stability of the mentioned superheavy isotopic chains, we found that the Q{sub α}-values deduced from FRDM and WS4 models predict different neutron magic numbers. The examined fitting formula failed to predict any magic number larger than N = 162. Under normalization to the proton and neutron (N) numbers, the different choices of the density distributions showed almost no effect on the general behavior of T{sub α} with N, but changed its values up to one order of magnitude. Even though the maxima and minima of T{sub α} clearly follow the characteristic minima and maxima of Q{sub α}, respectively, the results showed that precise density distribution and deformations, in addition to a correct preformation probability, are necessarily required for estimating an accurate value of the half-life.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Developing Upscaling Approach for Swarming Hydraulic Fractures Observed at Hydraulic Fracturing Test Site through Multiscale Simulations

We show that this work aims to address a challenge posed by recent observations of tightly spaced hydraulic fractures in core samples from the hydraulic fracturing test site (HFTS) in the Middle Wolfcamp Formation. Many fractures in retrieved cores have subfoot spacing, which is at odds with conventional models in which usually one hydraulic fracture is initiated per cluster. Models assuming a single fracture at each cluster, although a common practice, often predict excessive fracture propagation that is inconsistent with microseismic observation. Here, we aim to develop a numerical approach to effectively account for densely spaced hydraulic fractures in field-scale simulations. Because it is impractical to explicitly model all aforementioned fractures, we develop a new upscaling law that enables existing simulation tools to predict reservoir response to fracture swarms. The upscaling law is derived based on an energy equivalence argument and validated through multiscale simulations using a high-fidelity code, GEOS. The swarming fractures are first modeled with a spacing that is much smaller than the cluster spacing; these fractures are then approximated by an upscaled, single fracture based on the proposed upscaling law. The upscaled fracture is shown to successfully match the energy input rate and produce the total fracture aperture and average propagation length of the explicitly simulated swarm. Afterward, the upscaling approach is further implemented in 3D field-scale simulations and validated against the HFTS microseismic data of a horizontal well. Our results show that hydraulic fracture swarming can significantly affect fracture propagation behaviors compared with the propagation of single fractures as assumed by conventional modeling approaches. Under the considered situations, the conventional treatment yields fast propagation speed that far exceeds that indicated by the microseismic data. We also illustrate that this discrepancy can be reduced readily through the implementation of the upscaling law. Our results demonstrate the importance of accounting for the fracture swarming effect in field-scale simulations and the efficacy of this approach to enable realistic predictions of reservoir responses to fracture swarms, without the need to model tightly spaced fractures individually.

02 PETROLEUM↗
DOE OSTI2015

Diffraction dissociation of {sup 7}Li and {sup 7}Be relativistic nuclei on proton targets through the {sup 3}H({sup 3}He)+{sup 4}He channels

For the fragmentation of {sup 7}Li and {sup 7}Be relativistic nuclei (with momenta of, respectively, P = 3 GeV/c and P = 1.6 GeV/c per nucleon) on proton targets through the {sup 3}H({sup 3}He) + {sup 4}He channels, the differential cross sections with respect to the momentum transfer Q to the fragments were calculated on the basis of the cluster version of Akhiezer–Glauber–Sitenko diffraction theory by employing the twobody cluster model for the {sup 7}Li ({sup 3}H + {sup 4}He) and {sup 7}Be ({sup 3}He + {sup 4}He) nuclei. These calculations, performed in the impulse approximation in the interaction of intranuclear clusters with the target nucleus, explained a strong suppression of the cross sections for reactions on protons at Q lower than 100 MeV/c and higher than 350 MeV/c and the observed irregularities in the behavior off the cross section for {sup 7}Li fragmentation on complex track-emulsion nuclei. Cross-section values close to their experimental counterparts were obtained upon setting the coefficient of two-body clustering in the {sup 7}Li and {sup 7}Be nuclei to k ≃ 0.7.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

New Results for Astrophysical S-Factors of Radiative {sup 3}Не{sup 4}Не, {sup 3}Н{sup 4}Не, and {sup 2}Н{sup 4}Не Capture

Within the framework of the modified potential cluster model with classification of orbital states according to the Young tableaux and revised potential parameters for the {sup 3}He{sup 4}He, {sup 3}H{sup 4}He, and {sup 2}H{sup 4}He cluster channels of the nuclei {sup 7}Be, {sup 7}Li, and {sup 6}Li, astrophysical S-factors of processes of radiative {sup 3}He{sup 4}He capture from 20 keV, {sup 3}H{sup 4}Hе capture from 10 keV, and {sup 2}Н{sup 4}Не capture from 5 keV are considered. On the basis of the obtained results, the rates of all of the considered reactions are calculated in the temperature range from 0.05 to 5 T{sub 9} and a comparison with the results of other authors is carried out.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Constructing and proving the ground state of a generalized Ising model by the cluster tree optimization algorithm

Generalized Ising models, also known as cluster expansions, are an important tool in many areas of condensed-matter physics and materials science, as they are often used in the study of lattice thermodynamics, solid-solid phase transitions, magnetic and thermal properties of solids, and fluid mechanics. However, the problem of finding the global ground state of generalized Ising model has remained unresolved, with only a limited number of results for simple systems known. We propose a method to efficiently find the periodic ground state of a generalized Ising model of arbitrary complexity by a new algorithm which we term cluster tree optimization. Importantly, we are able to show that even in the case of an aperiodic ground state, our algorithm produces a sequence of states with energy converging to the true ground state energy, with a provable bound on error. Compared to the current state-of-the-art polytope method, this algorithm eliminates the necessity of introducing an exponential number of variables to counter frustration, and thus significantly improves tractability. We believe that the cluster tree algorithm offers an intuitive and efficient approach to finding and proving ground states of generalized Ising Hamiltonians of arbitrary complexity, which will help validate assumptions regarding local vs. global optimality in lattice models, as well as offer insights into the low-energy behavior of highly frustrated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Structure of Se{sub 95}As{sub 5} Chalcogenide Glassy Semiconductor Doped by EuF{sub 3} Impurity

The local structure of film samples of the chalcogenide glassy semiconductors Se{sub 95}As{sub 5} and Se{sub 95}As{sub 5}(EuF{sub 3}){sub x} (x = 0.01–1 at %) are studied by X-ray diffraction and Raman scattering. The “quasiperiod” of the structure, the correlation length, the structural elements, and the chemical bonds, which form the amorphous matrix of the investigated materials, are determined. The obtained results are interpreted within the framework of the Elliott void–cluster model taking into account the chemical activity of europium ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Excitation of surface and volume plasmons in a metal nanosphere by fast electrons

Collective multipole oscillations (surface and volume plasmons) excited in a metal nanosphere by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk (dielectric) losses traditionally taken into account, the surface and radiative ones are also considered as the physical mechanisms responsible for the plasmon damping. The second and third mechanisms are found to be essential for the surface plasmons (at small or large cluster radii, respectively) and depend very differently on the multipole mode order. The differential equations are obtained which describe the temporal evolution of every particular mode as that one of a linear oscillator excited by the given external force, and the electron energy loss spectra are calculated. The changes in spectrum shape with the impact parameter and with the electron passage time are analyzed; the first of them is found to be in good enough agreement with the data of scanning transmission electron microscopy experiments. It is shown that, in the general case, a pronounced contribution to the formation of the loss spectrum is given by the both surface and volume plasmons with low and high multipole indices. In particular, at long electron passage time, the integral (averaged over the impact parameter) loss spectrum which is calculated for the free-electron cluster model contains two main peaks: a broad peak from merging of many high-order multipole resonances of the surface plasmons and a narrower peak of nearly the same height from merged volume plasmons excited by the electrons that travel through the central region of the cluster. Comparatively complex dependences of the calculated excitation coefficients and damping constants of various plasmons on the order of the excited multipole result in wide diversity of possible types of the loss spectrum even for the same cluster material and should be taken into account in interpretation of corresponding electron energy loss spectroscopy experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Investigating the Surface Structure of γ-Al 2 O 3 Supported WO X Catalysts by High Field 27 Al MAS NMR and Electronic Structure Calculations

The metal-support interaction in γ-Al2O3 supported WOX catalysts is investigated by a combination of high field quantitative single pulse (SP) 27Al MAS NMR spectroscopy, 2D MQMAS, 1H-27Al CP/MAS, and electronic structure calculations. NMR allows the observation of at least seven different Al sites, including a pentahedral Al site, three different tetrahedral Al sites, and three octahedral Al sites. It is found that the penta-coordinated Al (AlP) site density decreases monotonically with an increased WOX loading while the octahedral Al (AlO) site density increases concurrently. This suggests that the Alp sites are the preferred surface anchoring positions for the WOX species. Importantly, the AlP site isotropic chemical shift observed for the unsupported γ-Al2O3 at about 38 ppm migrates into the octahedral region with a new isotropic chemical shift value appearing near 7 ppm when the Alp site is anchored by WOX species. Density functional theory (DFT) computational modeling of the NMR parameters on proposed cluster models is carried out to accurately interpret the dramatic chemical shift changes from which the detailed anchoring mechanisms are obtained. It is found that tungsten dimers and monomers are the preferred supported surface species on γ-Al2O3, wherein one monomeric and several dimeric structures are identified as the most likely surface anchoring structures.

27Al MAS NMR↗
DOE OSTI2022

International Photovoltaic Modeling Intercomparison [Slides]

Irradiance transposition models seem to perform well, except the Isotropic with -11.25 W/m 2 underestimation. Most temperature models could not capture behavior when ΔΤ between module and ambient is negative. Uncertainties due to derate factors: modelers overbudgeted resulting in significant power underestimation; maybe ~10% is appropriate for commercial systems but not lab-scale? Most software and models cluster together showing good reproducibility among participants. Modeler’s skills seem to be more important than the PV model itself (flat efficiency with irradiance, positive power temperature coefficients, etc.). Results and best practices will be communicated in a journal article.

14 SOLAR ENERGY↗
DOE OSTI2016

Alignment of CH{sub 3}F in para-H{sub 2} crystal studied by IR quantum cascade laser polarization spectroscopy

In order to investigate the alignment of CH{sub 3}F in para-H{sub 2} crystals, high resolution polarization spectroscopy of the ν{sub 3} vibrational band is studied using a quantum cascade laser at 1040 cm{sup −1}. It is found that the main and satellite series of peaks in the ν{sub 3} vibrational band of CH{sub 3}F have the same polarization dependence. This result supports the previously proposed cluster model with ortho-H{sub 2} in first and second nearest neighbor sites. The observed polarization dependence function is well described by a simple six-axis void model in which CH{sub 3}F is not aligned along the c-axis of the crystal but tilted to 64.9(3)° from it.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Electronic structure and magnetic properties of FeWO{sub 4} nanocrystals synthesized by the microwave-hydrothermal method

This communication reports that FeWO{sub 4} nanocrystals were successfully synthesized by the microwave-hydrothermal method at 443 K for 1 h. The structure and shape of these nanocrystals were characterized by X-ray diffraction, Rietveld refinement, and transmission electron microscopy. The experimental results and first principles calculations were combined to explain the electronic structure and magnetic properties. Experimental data were obtained by magnetization measurements for different applied magnetic fields. Theoretical calculations revealed that magnetic properties of FeWO{sub 4} nanocrystals can be assigned to two magnetic orderings with parallel or antiparallel spins in adjacent chains. These factors are crucial to understanding of competition between ferro- and antiferromagnetic behavior. Highlights: Black-Right-Pointing-Pointer Monophasic FeWO{sub 4} nanocrystals were synthesized by the microwave-hydrothermal method. Black-Right-Pointing-Pointer Rietveld refinement and clusters model for monoclinic structure Black-Right-Pointing-Pointer Magnetic properties of FeWO{sub 4} nanocrystals at different temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.

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

Astrophysical S-Factor of p{sup 7}Bе Capture at Low Energies

In the modified potential cluster model, the possibility of describing the astrophysical S-factor of radiative p{sup 7}Ве→{sup 8}Bγ capture to the ground state of the {sup 8}B nucleus at energies from 10 keV to 1 MeV is considered. Potentials of intercluster interactions, matched to the spectra of the {sup 8}B nucleus for scattering processes, and the potential of the bound 3Р2 ground state in the p7Ве cluster channel are constructed. The resonance in the 3P1 scattering wave at the energy 0.722 MeV, which leads to an М1-transition to the ground state, is considered. Total cross sections and the reaction rate of p7Ве capture are calculated in the temperature range from 0.01·Т9 to 5·Т9.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ{sub ap}) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.

42 ENGINEERING↗
DOE OSTI2021

Spin Quantization in Heavy Ion Collision

We analyzed recent experimental data on the disassembly of 28Si into 7α in terms of a hybrid α-cluster model. We calculated the probability of breaking into several α-like fragments for high l-spin values for identical and non-identical spin zero nuclei. Resonant energies were found for each l-value and compared to the data and other theoretical models. Toroidal-like structures were revealed in coordinate and momentum space when averaging over many events at high l. The transition from quantum to classical mechanics is highlighted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Multiresolution edge detection using enhanced fuzzy c-means clustering for ultrasound image speckle reduction

Purpose: Speckle suppression in ultrasound (US) images of various anatomic structures via a novel speckle noise reduction algorithm. Methods: The proposed algorithm employs an enhanced fuzzy c-means (EFCM) clustering and multiresolution wavelet analysis to distinguish edges from speckle noise in US images. The edge detection procedure involves a coarse-to-fine strategy with spatial and interscale constraints so as to classify wavelet local maxima distribution at different frequency bands. As an outcome, an edge map across scales is derived whereas the wavelet coefficients that correspond to speckle are suppressed in the inverse wavelet transform acquiring the denoised US image. Results: A total of 34 thyroid, liver, and breast US examinations were performed on a Logiq 9 US system. Each of these images was subjected to the proposed EFCM algorithm and, for comparison, to commercial speckle reduction imaging (SRI) software and another well-known denoising approach, Pizurica's method. The quantification of the speckle suppression performance in the selected set of US images was carried out via Speckle Suppression Index (SSI) with results of 0.61, 0.71, and 0.73 for EFCM, SRI, and Pizurica's methods, respectively. Peak signal-to-noise ratios of 35.12, 33.95, and 29.78 and edge preservation indices of 0.94, 0.93, and 0.86 were found for the EFCM, SIR, and Pizurica's method, respectively, demonstrating that the proposed method achieves superior speckle reduction performance and edge preservation properties. Based on two independent radiologists’ qualitative evaluation the proposed method significantly improved image characteristics over standard baseline B mode images, and those processed with the Pizurica's method. Furthermore, it yielded results similar to those for SRI for breast and thyroid images significantly better results than SRI for liver imaging, thus improving diagnostic accuracy in both superficial and in-depth structures. Conclusions: A new wavelet-based EFCM clustering model was introduced toward noise reduction and detail preservation. The proposed method improves the overall US image quality, which in turn could affect the decision-making on whether additional imaging and/or intervention is needed.

60 APPLIED LIFE SCIENCES↗