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At least 397 records · Page 22

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DOE OSTI2016

Dependence of nuclear quadrupole resonance transitions on the electric field gradient asymmetry parameter for nuclides with half-integer spins

Allowed transition energies and eigenstate expansions have been calculated and tabulated in numerical form as functions of the electric field gradient asymmetry parameter for the zero field Hamiltonian of quadrupolar nuclides with I=3/2,5/2,7/2, and 9/2. These results are essential to interpret nuclear quadrupole resonance (NQR) spectra and extract accurate values of the electric field gradient tensors. Applications of NQR methods to studies of electronic structure in heavy element systems are proposed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Collision of localized shocks in AdS 5 as a series expansion in transverse gradients

We introduce a computational framework to more efficiently calculate the collision of localized shocks in five dimensional asymptotically Anti-de Sitter space. We expand the Einstein equations in transverse gradients and find that our numerical results agree well with exact solutions already at first order in the expansion. Moreover, the Einstein equations at first order in transverse gradients can be decoupled into two sets of differential equations. Here, the bulk fields of one of these sets has only a negligible contribution to boundary observables, such that the computation on each time slice can be simplified to the solution of several planar shockwave equations plus four further differential equations for each transverse plane ‘pixel’. At the cost of errors of ≲ 10% at the hydrodynamization time and for low to mid rapidities, useful numerical solutions can be sped up by roughly one order of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1993

Topographic slope from the SAR interferometric phase gradient

A new algorithm for the direct calculation of topographic slope maps from synthetic aperture radar (SAR) interferograms is presented. The algorithm derives slope maps without first requiring the creation of a digital elevational model (DEM) from the interferogram, thus obviating the need for high SNR in the interferogram and altitude calibration points for the scene. SAR data useful for interferometry has been collected by the Active Microwave Imager on board the ERS-1 satellite, when it was in a short period repeat orbit. Two passes of the radar sensor form a cross-track interferometric baseline. For a point target at some position (x,y,h), the interferometric phase difference phi is proportional to the difference in path lengths for the two sensor positions to the scatterer. Given the phase difference as measured in the complex interferogram and an accurate baseline geometry, the position of the scatterer, most significantly the height h, can be determined through triangulation. The interferometric phase measurement however is known only modulo 2-pi, and hence it is necessary to determine the correct multiple of 2-pi to add to the phase at each point to obtain an estimate of the actual phase with respect to an absolute datum. This phase unwrapping process is required for creating DEM's, and is difficult or impossible for regions of low SNR or SAR image layover. The new algorithm described here derives slope maps without requiring phase unwrapping.

Werner, Charles L.↗

NASA NTRS1988

Nimbus-7 earth radiation budget measurements and their relationship to the energetics of the general circulation

Observations from the Nimbus-7 Earth Radiation Budget (ERB) experiment were used to examine the way in which changes in equator to pole energy gradients effect Northern Hemisphere midlatitude energetics. The results of kinetic energy calculations describing the midlatitude circulation are compared to the gradients of IR flux and NET radiation. A close relationship is found between the ERB gradient values and kinetic energy values. It is shown that the zonal wind speed and the eddy winds increase as the temperature gradient increases.

Randel, David L.↗

NASA NTRS1986

C3H2 observations as a diagnostic probe for molecular clouds

Recently the three-membered ring molecule, cyclopropenylidene, C3H2, has been identified in the laboratory and detected in molecular clouds by Thaddeus, Vrtilek and Gottlieb (1985). This molecule is wide-spread throughout the Galaxy and has been detected in 25 separate sources including cold dust clouds, circumstellar envelopes, HII regions, and the spiral arms observed against the Cas supernova remnant. In order to evaluate the potential of C3H2 as a diagnostic probe for molecular clouds, and to attempt to identify the most useful transitions, statistical equilibrium calculations were carried out for the lowest 24 levels of the ortho species and the lowest 10 levels of the para species. Many of the sources observed by Matthews and Irvine (1985) show evidence of being optically thick in the 1(10)-1(01) line. Consequently, the effects of radiative trapping should be incorporated into the equilibrium calculations. This was done using the Large Velocity Gradient approximation for a spherical cloud of uniform density. Some results of the calculations for T(K)=10K are given. Figures are presented which show contours of the logarithm of the ratio of peak line brightness temperatures for ortho-para pairs of lines at similar frequencies. It appears that the widespread nature of C3H2, the relatively large strength of its spectral lines, and their sensitivity to density and molecular abundance combine to make this a useful molecule for probing physical conditions in molecular clouds. The 1(10)-1(01) and 2(20)-2(11) K-band lines may be especially useful in this regard because of the ease with which they are observed and their unusual density-dependent emission/absorption properties.

Avery, L. W.↗

NASA NTRS2017

Horizon Detection for Mars Surface Operations

A new image processing method for automated horizon detection is presented in this paper. This method was developed for the Mars Exploration Rovers mission’s surface operations to aid in determining orbiter visibility periods for downlink data, and is now being considered for all Mars surface missions and for a variety of applications. Starting with images received from Mars rovers or landers, the horizon pixel location is found by (1) obtaining the gradient images using the Sobel operator, (2) calculating the preliminary horizon locations by optimizing the maximum difference between sky and ground regions in the gradient domain, and (3) applying a multi-variable thresholding method. The results are analyzed using a variety of images from the Mars rovers, as an example one dataset’s results were categorized as 94.2% Good, 4.11% Okay, and 1.65% Poor. The pixel location corresponding to the found horizon in an image is converted to azimuth and elevation values using the camera model. The elevation of the terrain surrounding the rover or lander directly affects the duration orbiters are visible for downlink data volume, and when the sun is visible for image quality or solar energy consumption. Having an automated process to detect the elevation of the terrain allows the operation team to better predict the outcome of the plan, reducing heath and safety risks and allowing new operational limits to be defined.

Oij, Stephanie Lynn↗

DOE OSTI2018

Modelling recrystallization textures driven by intragranular fluctuations implemented in the viscoplastic self-consistent formulation

This work presents a recrystallization model driven by intragranular orientation gradients and strain energy fields calculated by means of the viscoplastic self-consistent (VPSC) formulation. The VPSC model is extended for calculation of the coupling between intragranular stress fluctuations with corresponding second moments of lattice spin and misorientation fields in the grains. Access to these quantities allows modelling of transition bands and nucleation kinetics. In the proposed recrystallization model, grain growth is assumed to be proportional to the difference between the stored energy of each grain and that of the effective medium. Recrystallization textures for several cubic metals are simulated, showing good agreement with corresponding experiments. The model reveals the importance of considering appropriate, microstructurally-based and orientation-dependent recrystallization nucleation mechanisms. The recrystallization texture of heavily rolled copper with a strong cube texture component is found to be a consequence of nucleation at transition bands, which is also the cause of the recrystallization textures in compressed iron and drawn copper wire. Finally, in contrast, the recrystallization texture of rolled interstitial-free steel is found to be caused by grain boundary nucleation occurring in grains with the highest strain energy.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Structural and electronic properties of Li-ion battery cathode material MoF{sub 3} from first-principles

The transition metal fluorides have been extensively investigated recently as the electrode materials with high working voltage and large capacity. The structural, electronic and magnetic properties of MoF{sub 3} are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic configuration of MoF{sub 3} is more stable than the ferromagnetic one, which is consistent with experimental results. The analysis of the electronic density of states shows that MoF{sub 3} is a Mott–Hubbard insulator with a d–d type band gap, which is similar to the case of FeF{sub 3}. Moreover, small spin polarizations were found on the sites of fluorine ions, which accords with a fluorine-mediated superexchange mechanism for the Mo–Mo magnetic interaction. - Graphical abstract: Deformation charge density and spin-density for MoF{sub 3} in the AF configuration. - Highlights: • The ground state of MoF{sub 3} is shown to be antiferromagnetic, in consistent with experiments. • The electronic states show that MoF{sub 3} is a Mott–Hubbard insulator with a d–d type band gap. • A fluorine-mediated super-exchange mechanism for the Mo–Mo magnetic interaction is shown.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Electronic and magnetic properties of Zn{sub 1−x}Fe{sub x}Se alloys

The spin polarized density functional theory along with self consistent plane wave pseudopotential method is used to investigate electronic and magnetic properties of ternary Zn{sub 1−x}Fe{sub x}Se alloys with x = 0.125, 0.25, 0.5 and 0.75. The exchange-correlation potential treated within generalized gradient approximation is used. The calculated spin-polarized band structures, partial and total density of states reveal that Zn{sub 0.875}Fe{sub 0.125}Se and Zn{sub 0.75}Fe{sub 0.25}Se exhibit half metallic ferromagnetic characteristics and Zn{sub 0.50}Fe{sub 0.50}Se is nearly half metallic in nature. The half metallic band gaps for x = 0.125 and 0.25 are 0.69 and 0.39 eV respectively, while the corresponding band gaps are 0.86 and 0.81 eV. The p-d hybridization reduces the magnetic moment of Fe atoms from its free space charge value of 4 μ{sub B} and induces the small magnetic moments on Zn and Se sites. The results are compared with available experimental data. - Highlights: • Zn{sub 1−x}Fe{sub x}Se is ferromagnetic. • Zn{sub 1−x}Fe{sub x}Se is half metallic for x = 0.125 and 0.25. • Half metallic band gaps for x = 0.125 and 0.25 are 0.69 and 0.39 eV respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Evaluation of Ocean Biogeochemistry and Carbon Cycling in CMIP Earth System Models With the International Ocean Model Benchmarking (IOMB) Software System

Abstract The International Ocean Model Benchmarking (IOMB) software package is a new community resource that we use here to evaluate surface and upper ocean biogeochemical variables and integrated anthropogenic carbon uptake from earth system models (ESMs) contributing to the 5th and 6th phases of the Coupled Model Intercomparison Project (CMIP5 and CMIP6). IOMB generates graphics and tables for systematically comparing model predictions against multiple datasets. Our analysis reveals some improvement in the multi‐model mean from CMIP5 to CMIP6 for most of the variables we examined. Compared to data‐constrained estimates of ocean anthropogenic carbon uptake for the 1994–2007 period, negative biases exist for many models between 30 and 50°S. Global model estimates of anthropogenic carbon uptake for the same period do not change significantly from CMIP5 to CMIP6, with the combined ensemble mean estimate of 27.8 ± 0.5 Pg C lower than a data‐constrained estimate of 33.0 ± 4.0 Pg C. At the same time, the change in the natural carbon inventory from CMIP is estimated to be a source of 0.7 ± 0.3 Pg C, which is considerably smaller in magnitude than a data‐constrained estimate of 5.0 ± 3.0 Pg C. With chlorofluorocarbon (CFC) predictions available for several models, we demonstrate that negative anthropogenic dissolved inorganic carbon biases coincide with negative biases in CFC concentration, highlighting the importance of weak exchange between the surface and interior ocean in regulating rates of anthropogenic carbon uptake. To examine the robustness of this attribution across the CMIP models, we calculate the global vertical temperature gradient between 200 and 1,000 m as a metric for global stratification and exchange between the surface and deeper waters. We find a linear relationship between the bias of the vertical temperature gradients and the bias in global anthropogenic carbon uptake, consistent with the hypothesis that model biases in anthropogenic carbon uptake are related to biases in surface‐to‐interior exchange by physical processes.

58 GEOSCIENCES↗

DOE OSTI2014

Structural and emission properties of InGaAs/GaAs quantum dots emitting at 1.3 μm

A combined experimental and theoretical study of InGaAs/GaAs quantum dots (QDs) emitting at 1.3 μm under the influence of a strain-reducing InGaAs quantum well is presented. We demonstrate a red shift of 20–40 nm observed in photoluminescence spectra due to the quantum well. The InGaAs/GaAs QDs grown by metal organic vapor phase epitaxy show a bimodal height distribution (1 nm and 5 nm) and indium concentrations up to 90%. The emission properties are explained with combined tight-binding and configuration-interaction calculations of the emission wavelengths in conjunction with high-resolution scanning transmission electron microscopy investigations of QD geometry and indium concentrations in the QDs, which directly enter the calculations. QD geometries and concentration gradients representative for the ensemble are identified.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Structural, electronic, elastic and magnetic properties of RuFe{sub 3}N and OsFe{sub 3}N: A first principle study

The structural, electronic, elastic and magnetic properties of the perovskite structure of RuFe{sub 3}N, and OsFe{sub 3}N have been reported using the VASP within the gradient generalized approximation. Total energy calculations are performed using both spin and non-spin polarized calculations and it is found that, at ambient pressure both RuFe{sub 3}N and OsFe{sub 3}N are stable in ferromagnetic phase. The electronic structure reveals that both RuFe{sub 3}N and OsFe{sub 3}N are metallic in nature at ambient pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Structure, strain, and composition profiling of InAs/GaAs(211)B quantum dot superlattices

The morphology, nanostructure, and strain properties of InAs quantum dots (QDs) grown on GaAs(211)B, uncapped or buried, are explored by transmission electron microscopy and related quantitative techniques. Besides the built-in piezoelectric field, other differences of (211) growth compared to (100)-oriented growth are discussed in terms of the (211) surface non-singularity, leading to anisotropic shape of the QDs and local chemical inhomogeneity of the wetting layer. The shape of the uncapped QDs was precisely defined as truncated pyramidal, elongated along the 〈111〉 direction, and bounded by the (110), (100), and (213) facets. Local strain measurements showed that large surface QDs were almost unstrained due to plastic relaxation, exhibiting small residual elastic strain at the interface that gradually diminished toward their apex. Conversely, buried QDs were pseudomorphically grown on GaAs. By postulating a plane stress state, we have established a systematic increase of the local strain from the base toward the apex region of the QDs. Using Vegard's law, their chemical composition profiles were calculated, revealing an indium content gradient along the growth direction and compositional variants among different QDs. Photoluminescence measurements showed variations in emission energy between the QDs and consistency with a graded In-content, which complied with the quantitative strain analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

We present a general formulation of analytic nuclear gradients for the coupled-cluster with single and double substitution (CCSD) and equation-of-motion (EOM) CCSD energies computed using Cholesky decomposition (CD) representations of the electron repulsion integrals. By rewriting the correlated energy and response equations such that the storage of the largest four-index intermediates is eliminated, CD leads to a significant reduction in disk storage requirements, reduced I/O penalties, and an improved parallel performance. CD thus extends the scope of the systems that can be treated by (EOM-)CCSD methods, although analytic gradients in the framework of CD are needed to extend the applicability of (EOM-)CCSD methods in the context of geometry optimizations. This paper presents a formulation of analytic (EOM-)CCSD gradient within the CD framework and reports on the salient details of the corresponding implementation. The accuracy and the capabilities of analytic CD-based (EOM-)CCSD gradients are illustrated by benchmark calculations and several illustrative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Differentiable programming for online training of a neural artificial viscosity function within a staggered grid Lagrangian hydrodynamics scheme

Lagrangian methods to solve the inviscid Euler equations produce numerical oscillations near shock waves. A common approach to reducing these oscillations is to add artificial viscosity (AV) to the discrete equations. The AV term acts as a dissipative mechanism that attenuates oscillations by smearing the shock across a finite number of computational cells. However, AV introduces several control parameters that are not determined by the underlying physical model, and hence, in practice are tuned to the characteristics of a given problem. We seek to improve the standard quadratic-linear AV form by replacing it with a learned neural function that reduces oscillations relative to exact solutions of the Euler equations, resulting in a hybrid numerical-neural hydrodynamic solver. Because AV is an artificial construct that exists solely to improve the numerical properties of a hydrodynamic code, there is no offline ‘viscosity data’ against which a neural network can be trained before inserting into a numerical simulation, thus requiring online training. We achieve this via differentiable programming, i.e. end-to-end backpropagation or adjoint solution through both the neural and differential equation code, using automatic differentiation of the hybrid code in the Julia programming language to calculate the necessary loss function gradients. A novel offline pre-training step accelerates training by initializing the neural network to the default numerical AV scheme, which can be learned rapidly by space-filling sampling over the AV input space. We find that online training over early time steps of simulation is sufficient to learn a neural AV function that reduces numerical oscillations in long-term hydrodynamic shock simulations. These results offer an early proof-of-principle that online differentiable training of hybrid numerical schemes with novel neural network components can improve certain performance aspects existing in purely numerical schemes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Development of high-fidelity models for liquid fuel spray atomization and mixing processes in transportation and energy systems

Significant inadequacies of current models for multiphase flows present a major barrier to rapid development of advanced high-efficiency low-emissions combustion devices. Liquid spray atomization processes largely determine fuel-air mixture formation, which subsequently govern combustion and controls performance, emissions, and durability of a device. The current study presents a fundamentally-consistent framework to model the effects of breakup processes, liquid drop deformations, and internal flow dynamics on mass, momentum, and energy exchange functions. This framework builds on the Taylor Analogy Breakup (TAB) model which naturally quantifies local drop deformation dynamics. Real-fluid multicomponent thermodynamic property modeling and Gradient Theory simulations facilitate accurate calculations of molecular two-phase interface exchange functions, surface tensions forces, drop oscillations, and breakup processes. The analysis establishes that these drop dynamics, along with finite liquid viscosity effects, significantly alter gas-liquid exchange functions. The study quantifies these effects for the resulting drag coefficients of liquid drops and demonstrates significant deviations from the classic dynamic drag model, which is widely applied in modern simulations performed in academia and industry. This work also quantifies effects, which originate from gas-liquid coupling dynamics, on evaporation and heating rates. The analysis establishes that the consideration of these coupling dynamics modify mass and energy transfer rates even more significantly than the corresponding drag forces from momentum exchange. This physical complexity, however, is largely neglected in modern studies from academia and industry. A new set of equations is presented to improve the modeling of drop breakup processes to address the current shortcomings in the prediction of resulting drops proper- ties over the full range of relevant breakup conditions. The framework is based on a refined energy balance equation which explicitly enforces drop momentum conservation during the breakup process. The introduced modeling framework is entirely derived from conservation equations for mass, momentum, and energy and does not, as a consequence, introduce new modeling constants. The significance of the developed modeling advances to fuel injection processes is demonstrated using Large Eddy Simulation (LES) with a Lagrangian-Eulerian modeling approach.

42 ENGINEERING↗

NASA NTRS1973

Correlation of microthermal turbulence data with meteorological soundings in the troposphere.

Recent measurements of vertical profiles of microthermal turbulence structure are reported. Data obtained by balloon-borne temperature sensors are presented in terms of the temperature structure coefficient. Free-floating balloon flights allowed this type of measurement to be extended to an altitude of 15 km above sea level. This series of flights was accompanied by vertical profiles of wind speed and temperature that permitted calculation of wind shear and gradient Richardson number profiles. The observed correlations found to exist between microthermal turbulence layers and the standard meteorological data are discussed briefly in light of the theory.

Bufton, J. L.↗

NASA NTRS1970

Design problems of small turbomachinery

Advanced design and testing techniques developed at NASA Lewis to achieve high efficiency in small turbomachines are described. Small radial and axial turbines and compressors were built for space power systems and associated studies at the Lewis Research Center. A six stage axial compressor of 3.5 inches diameter and axial turbines of 5 and 8.5 inches diameter were included. Radial turbines and compressors ranged from 3.5 to 6 inches. Topics discussed include maximum efficiency as a function of speed, the effect of compressibility on passage size, the use of quasi-orthogonals to calculate cross-channel velocity gradients, a design point velocity diagram study for axial turbines, and estimating off-design performance. Special turbine instruments and calibration procedures were developed to test compressors and turbines, to determine Reynolds and size number effects clearance, specific speed effects, and compressor performance. Laboratory tests conducted to study system operation and shaft and bearing motions are also reviewed.

Rohlik, H. E.↗