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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Examining the Characteristics of the Cropland Data Layer in the Context of Estimating Land Cover Change

The United States Department of Agriculture (USDA) Cropland Data Layer (CDL) provides spatially explicit information about crop production area and has served as a prevalent data source for characterizing cropland change in the U.S. in the last decade. Understanding the accuracy of the CDL is paramount because of the reliance on it for management and policy making. This study examined the characteristics of the CDL from 2007 to 2017 using comparisons to other USDA datasets. The results showed when examining the cropland area for the same year, the CDL produced comparable trends with other datasets (R 2 > 0.95), but absolute area differed. The estimated area of cropland changes from 2007 to 2012, 2008 to 2012 and 2012 to 2017 varied from weak to moderate correlation between the CDL and the tabular data (R 2 = 0.005~0.63). Differences in area of cropland change varied widely between data sources with the CDL estimating much larger change area. A series of image processing techniques designed to improve the confidence in cropland change estimated using the CDL reduced the area of estimated cropland change. The techniques also, unexpectedly, lowered the correlation in change estimated between the CDL and the tabular datasets. Estimated land cover change area varied widely based on analyses applied and could reverse from increasing to declining area in cropland. Further analyses showed unlikely change scenarios when comparing different year combinations. The authors recommend the CDL only be used for land cover change analysis if the error can be estimated and is within change estimates.

58 GEOSCIENCES↗
DOE OSTI2016

Redshift-space distortions with wide angular separations

Redshift-space distortions are generally considered in the plane parallel limit, where the angular separation between the two sources can be neglected. Given that galaxy catalogues now cover large fractions of the sky, it becomes necessary to consider them in a formalism which takes into account the wide angle separations. In this article we derive an operational formula for the matter correlators in the Newtonian limit to be used in actual data sets. In order to describe the geometrical nature of the wide angle RSD effect on Fourier space, we extend the formalism developed in configuration space to Fourier space without relying on a plane-parallel approximation, but under the extra assumption of no bias evolution. We then recover the plane-parallel limit not only in configuration space where the geometry is simpler, but also in Fourier space, and we exhibit the first corrections that should be included in large surveys as a perturbative expansion over the plane-parallel results. We finally compare our results to existing literature, and show explicitly how they are related.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Comparisons of neural networks to standard techniques for image classification and correlation

Neural network techniques for multispectral image classification and spatial pattern detection are compared to the standard techniques of maximum-likelihood classification and spatial correlation. The neural network produced a more accurate classification than maximum-likelihood of a Landsat scene of Tucson, Arizona. Some of the errors in the maximum-likelihood classification are illustrated using decision region and class probability density plots. As expected, the main drawback to the neural network method is the long time required for the training stage. The network was trained using several different hidden layer sizes to optimize both the classification accuracy and training speed, and it was found that one node per class was optimal. The performance improved when 3x3 local windows of image data were entered into the net. This modification introduces texture into the classification without explicit calculation of a texture measure. Larger windows were successfully used for the detection of spatial features in Landsat and Magellan synthetic aperture radar imagery.

Paola, Justin D.↗
DOE OSTI2023

Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water

Simulations of carbon dioxide (CO 2 ) in water may aid in understanding the impact of its accumulation in aquatic environments and help advance technologies for carbon capture and utilization (via, e.g., mineralization). Quantum mechanical (QM) simulations based on static molecular models with polarizable continuum solvation poorly reproduce the energetics of CO 2 hydration to form carbonic acid in water, independent of the level of QM theory employed. Only with density-functional-theory-based molecular dynamics and rare-event sampling, followed by energy corrections based on embedded correlated wavefunction theory (in conjunction with density functional embedding theory), can a close agreement between theory and experiment be achieved. Such multilevel simulations can serve as benchmarks for simpler, less costly models, giving insight into potential errors of the latter. The strong influence of sampling/averaging over dynamical solvent configurations on the energetics stems from the difference in polarity of both the transition state and product (both polar) versus the reactant (nonpolar). When a solute undergoes a change in polarity during reaction, affecting its interaction with the solvent, careful assessment of the energetic contribution of the solvent response to this change is critical. Here, we show that static models (without structural sampling) that incorporate three explicit water molecules can yield far superior results than models with more explicit water molecules because fewer water molecules yield less configurational artifacts. Static models intelligently incorporating both explicit (molecules directly participating in the reaction) and implicit solvation, along with a proper QM theory, e.g., CCSD(T) for closed-shell systems, can close the accuracy gap between static and dynamic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A New Theoretical Framework for Parameterizing Nonequilibrium Fractionation During Evaporation From the Ocean

The evaporation model for water isotopes proposed by Craig and Gordon (1965, https://books.google.co.in/books?id=6wIKAQAAIAAJ) is used in most isotope-enabled atmospheric models for the parameterization of nonequilibrium fractionation during evaporation from the ocean. In this model, one of the most uncertain parameters is the nonequilibrium fractionation factor 𝛼 𝑘 . Many isotope models use the formulation of Merlivat and Jouzel (1979, https://doi.org/10.1029/jc084ic08p05029), which parameterizes 𝛼 𝑘 as a function of wind speed and distinguishes between a smooth and a rough regime to account for the effect of ocean waves. The resulting discontinuity in 𝛼 𝑘 between smooth and rough regimes has been disputed by several empirical studies. Here, we present a new approach to parameterizing 𝛼𝑘 by explicitly accounting for the influence of wave drag on the momentum flux near the surface. Following Cifuentes-Lorenzen et al. (2018, https://doi.org/10.1007/s10546-018-0376-0), we add a third wave-induced component to the total momentum flux, in addition to the viscous and turbulent components, and extend the definition of the eddy viscosity to account for the momentum flux due to waves and turbulent dissipation near the surface. The new scheme predicts a slight decrease of 𝛼 𝑘 with wind speed, similar to the smooth-regime parameterization of Merlivat and Jouzel (1979, https://doi.org/10.1029/jc084ic08p05029). This new parameterization is incorporated into the isotope-enabled Community Atmosphere Model, where it improves the correlation of simulated and measured vapor deuterium excess relative to the default version and a version with constant 𝛼 𝑘 , suggesting that it may be used as a valid representation of fractionation during evaporation from the ocean in future isotope models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

The Spectral Information Based Angular Correction Methodology for Satellite Intercalibration Applications

Satellite inter-calibration often requires collocated observations with minimized discrepancies in sun-view angles, observation times, and sensor characteristics. The collocation criteria directly impact achievable inter-calibration accuracy. Addressing potential angular mismatches in inter-calibration samples is critical but not as fully recognized and addressed as spatial-temporal mismatches in many studies. To achieve high-accuracy corrections for errors due to mismatched sun-view geometry angles, an angular correction algorithm has been developed for the Climate Absolute Radiance and Refractivity Observatory Pathfinder (CPF) mission. This algorithm uses spectral correlation relationships to estimate differences in spectral radiances measured at different angles. This methodology can be extended for inter-calibrations between sensors measuring band radiances across a broad spectral region. We demonstrate its application in reducing angular mismatch errors between collocated measurements of multi-spectral imaging sensors, using the inter-calibration between the Moderate Resolution Imaging Spectrometer (MODIS) and the Visible Infrared Imaging Radiometer Suite (VIIRS) as an example. The angular correction allows for more relaxed collocation criteria so that more satellite-based inter-calibration samples can be utilized. Furthermore, implementing the angular correction algorithm improves inter-calibration accuracy in applications where angular mismatch errors have not been explicitly addressed previously.

Wan Wu↗
DOE OSTI2022

Molecular dynamics simulations of the secondary-binding site in disaccharide-modified glycopeptide antibiotics

Oritavancin is a semisynthetic glycopeptide antibiotic used to treat severe infections by multidrug-resistant Gram-positive pathogens. Oritavancin is known to be a thousand times more potent than vancomycin against Gram-positive bacteria due to the additional interactions with bacterial peptidoglycan (PG) facilitated by a secondary-binding site. The presence of this secondary-binding site is evident in desleucyl-oritavancin, an Edman degradation product of oritavancin, still retaining its potency against Gram-positive bacteria, whereas desleucyl-vancomycin is devoid of any antimicrobial activities. Herein, using explicit solvent molecular dynamics (MD) simulations, steered MD simulations, and umbrella sampling, we show evidence of a secondary-binding site mediated by the disaccharide-modified hydrophobic sidechain of oritavancin interactions with the pentaglycyl-bridge segment of the PG. The interactions were characterized through comparison to the interaction of PG with chloroeremomycin, vancomycin, and the desleucyl analogs of the glycopeptides. Our results show that the enhanced binding of oritavancin to PG over the binding of the other complexes studied is due to an increase in the hydrophobic effect, electrostatic and van der Waals interactions, and not the average number of hydrogen bonds. Our ranking of the binding interactions of the biomolecular complexes directly correlates with the order based on their experimental minimum inhibitory concentrations. The results of our simulations provide insight into the modification of glycopeptides to increase their antimicrobial activities or the design of novel antibiotics against pathogenic Gram-positive bacteria.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Theoretical Studies of Spin Crossover Metal-Organic Frameworks

The research carried out within this grant focused on characterizing spin crossover (SCO) transitions, i.e., the change in spin state, in metal-organic frameworks (MOFs). MOFs are three-dimensional networks in which metal ions or clusters are connected to multidentate ligands. By combining high porosity, large surface area, guest selectivity, structural flexibility, and SCO properties, MOFs provide a promising platform for the development of multifunctional materials, such as molecular switches, memory devices, and chemical sensors. To characterize the SCO properties of MOFs at the molecular level, we have developed a hybrid Monte Carlo / molecular dynamics (MC/MD) method that builds upon the ligand field molecular mechanics (LFMM) model. Within LFMM, conventional molecular mechanics (MM) energy expressions are supplemented with an additional term that effectively represents the ligand field stabilization energy (LFSE) arising from the splitting and different occupation of the d-based molecular orbitals. LFMM thus explicitly includes energy contributions that depend on both the instantaneous coordination geometry and the electronic structure of the metal centers. In our MC/MD method, the original LFMM model is combined with a Monte Carlo scheme based on the Metropolis acceptance/rejection criterion that is used to model spin-crossover transitions in bulk materials with multiple metal centers. We have applied our hybrid MC/MD method to investigate the SCO behavior of {Fe(pz)[Pt(CN) 4 ]}, a prototypical MOF, upon adsorption of various guest molecules. In all cases, excellent agreement was found with the available experimental data, which allowed us to develop a fundamental understanding of the molecular mechanisms that govern spin transitions in MOFs. By correlating molecular-level guest molecule-framework interactions with macroscopic SCO properties, our analysis provides design principles, at the fundamental level, for the development of MOF materials that can efficiently exploit the energy differences between spin states for gas detection and molecular sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Toward multi-differential cross sections: measuring two angularities on a single jet

The analytic study of differential cross sections in QCD has typically focused on individual observables, such as mass or thrust, to great success. Here, we present a first study of double differential jet cross sections considering two recoil-free angularities measured on a single jet. By analyzing the phase space defined by the two angularities and using methods from soft-collinear effective theory, we prove that the double differential cross section factorizes at the boundaries of the phase space. We also show that the cross section in the bulk of the phase space cannot be factorized using only soft and collinear modes, excluding the possibility of a global factorization theorem in soft-collinear effective theory. Nevertheless, we are able to define a simple interpolation procedure that smoothly connects the factorization theorem at one boundary to the other. We present an explicit example of this at next-to-leading logarithmic accuracy and show that the interpolation is unique up to α s 4 order in the exponent of the cross section, under reasonable assumptions. This is evidence that the interpolation is sufficiently robust to account for all logarithms in the bulk of phase space to the accuracy of the boundary factorization theorem. We compare our analytic calculation of the double differential cross section to Monte Carlo simulation and find qualitative agreement. Because our arguments rely on general structures of the phase space, we expect that much of our analysis would be relevant for the study of phenomenologically well-motivated observables, such as N -subjettiness, energy correlation functions, and planar flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2001

Efficient Cache use for Stencil Operations on Structured Discretization Grids

We derive tight bounds on the cache misses for evaluation of explicit stencil operators on structured grids. Our lower bound is based on the isoperimetrical property of the discrete octahedron. Our upper bound is based on a good surface to volume ratio of a parallelepiped spanned by a reduced basis of the interference lattice of a grid. Measurements show that our algorithm typically reduces the number of cache misses by a factor of three, relative to a compiler optimized code. We show that stencil calculations on grids whose interference lattice have a short vector feature abnormally high numbers of cache misses. We call such grids unfavorable and suggest to avoid these in computations by appropriate padding. By direct measurements on a MIPS R10000 processor we show a good correlation between abnormally high numbers of cache misses and unfavorable three-dimensional grids.

Frumkin, Michael↗
DOE OSTI2021

Vector elastic deconvolution migration with dual wavefield decomposition

Here, we report elastic-wave imaging using multicomponent data can provide more useful subsurface information than acoustic-wave imaging, but it is usually algorithmically challenging. We have developed a vector elastic deconvolution migration method for high-resolution imaging of subsurface structures in isotropic and anisotropic elastic media. Our new method uses a vector deconvolution imaging condition based on dual wavefield decomposition, including an explicit directional wavefield separation using the Hilbert transform and a P/S vector wavefield decomposition using the low-rank decomposition method. Using three elastic models, we numerically determine that our new method produces notably higher resolution and more amplitude-balanced elastic images compared with a crosscorrelation-based vector elastic reverse time migration method.

58 GEOSCIENCES↗
DOE OSTI2018

Probing non-Gaussian stochastic gravitational wave backgrounds with LISA

The stochastic gravitational wave background (SGWB) contains a wealth of information on astrophysical and cosmological processes. A major challenge of upcoming years will be to extract the information contained in this background and to disentangle the contributions of different sources. In this paper we provide the formalism to extract, from the correlation of three signals in the Laser Interferometer Space Antenna (LISA), information about the tensor three-point function, which characterizes the non-Gaussian properties of the SGWB. This observable can be crucial to discriminate whether a SGWB has a primordial or astrophysical origin. Compared to the two-point function, the SGWB three-point function has a richer dependence on the gravitational wave momenta and chiralities. It can be used therefore as a powerful discriminator between different models. For the first time we provide the response functions of LISA to a general SGWB three-point function. As examples, we study in full detail the cases of an equilateral and squeezed SGWB bispectra, and provide the explicit form of the response functions, ready to be convoluted with any theoretical prediction of the bispectrum to obtain the observable signal. We further derive the optimal estimator to compute the signal-to-noise ratio. Our formalism covers general shapes of non-Gaussianity, and can be extended straightaway to other detector geometries. Finally, we provide a short overview of models of the early universe that can give rise to a non-Gaussian SGWB.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Sintering and collapse of synthetic coal ash and slag cones as observed through constant heating rate optical dilatometry

Ash agglomeration and slagging are responsible for costly maintenance problems in coal-fired boilers. Boiler design and operation rely on critical ash fusion temperatures defined by geometric criteria that explicitly ignore shrinkage or warping. Reproducibility of ash fusion test (AFT) results is known to be a major problem, given the subjective nature of some criteria used in critical temperature reporting. Decades of faulty predictions based on AFT data underscore the need for an objective measure of the likelihood for agglomeration and slagging as a function of coal ash composition and temperature. Heating microscopes and ash fusibility determinators are AFT instruments that are widely available and readily adapted for optical dilatometry of ash cones through digital image analysis. Optical dilatometry enables the continuous measurement of cone height and face area, and the calculation of changes in cone volume and density as a function of temperature during constant heating. A strong correlation was found between the sintering onset temperatures of two synthetic ash compositions measured through optical dilatometry and their corresponding solidus temperatures predicted through thermophysical modeling. The sintering onset temperatures of synthetic slag cones appears consistent with glass transition temperatures estimated using the Kauzmann-Beaman rule. Cone collapse is highly correlated with softening, hemispherical, and fluid temperatures for ash cones. Rapid changes in solid, liquid, and gas volume fractions near the collapse temperature suggest that a transition from capillary to slurry state may play an important role in triggering collapse. Slag cone collapse is better explained by a decrease in viscosity as a function of temperature in the glass working range. Furthermore, the sintering onset temperature and cone collapse temperature are readily understood through thermophysical modeling based on ash composition and provide two additional critical temperatures in the modeling of coal ash agglomeration and slagging.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2008

Soft Soil Impact Testing and Simulation of Aerospace Structures

In June 2007, a 38-ft/s vertical drop test of a 5-ft-diameter, 5-ft-long composite fuselage section that was retrofitted with a novel composite honeycomb Deployable Energy Absorber (DEA) was conducted onto unpacked sand. This test was one of a series of tests to evaluate the multi-terrain capabilities of the DEA and to generate test data for model validation. During the test, the DEA crushed approximately 6-in. and left craters in the sand of depths ranging from 7.5- to 9-in. A finite element model of the fuselage section with DEA was developed for execution in LS-DYNA, a commercial nonlinear explicit transient dynamic code. Pre-test predictions were generated in which the sand was represented initially as a crushable foam material MAT_CRUSHABLE_FOAM (Mat 63). Following the drop test, a series of hemispherical penetrometer tests were conducted to assist in soil characterization. The penetrometer weighed 20-lb and was instrumented with a tri-axial accelerometer. Drop tests were performed at 16-ft/s and crater depths were measured. The penetrometer drop tests were simulated as a means for developing a more representative soil model based on a soil and foam material definition MAT_SOIL_AND FOAM (Mat 5) in LS-DYNA. The model of the fuselage with DEA was reexecuted using the updated soil model and test-analysis correlations are presented.

Fasanella, Edwin L.↗
DOE OSTI2014

Magnetic defects in chemically converted graphene nanoribbons: electron spin resonance investigation

Electronic spin transport properties of graphene nanoribbons (GNRs) are influenced by the presence of adatoms, adsorbates and edge functionalization. To improve the understanding of the factors that influence the spin properties of GNRs, local (element) spin-sensitive techniques such as electron spin resonance (ESR) spectroscopy are important for spintronics applications. Here, we present results of multi-frequency continuous wave (CW), pulse and hyperfine sublevel correlation (HYSCORE) ESR spectroscopy measurements performed on oxidatively unzipped graphene nanoribbons (GNRs), which were subsequently chemically converted (CCGNRs) with hydrazine. ESR spectra at 336 GHz reveal an isotropic ESR signal from the CCGNRs, of which the temperature dependence of its line width indicates the presence of localized unpaired electronic states. Upon functionalization of CCGNRs with 4-nitrobenzene diazonium tetrafluoroborate, the ESR signal is found to be 2 times narrower than that of pristine ribbons. NH{sub 3} adsorption/desorption on CCGNRs is shown to narrow the signal, while retaining the signal intensity and g value. The electron spin-spin relaxation process at 10 K is found to be characterized by slow (163 ns) and fast (39 ns) components. HYSCORE ESR data demonstrate the explicit presence of protons and {sup 13}C atoms. With the provided identification of intrinsic point magnetic defects such as proton and {sup 13}C has been reported, which are roadblocks to spin travel in graphene-based materials, this work could help in advancing the present fundamental understanding on the edge-spin (or magnetic)-based transport properties of CCGNRs.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Results of Detailed Modeling of the Narrow-Line Region of Seyfert Galaxies

We present model line profiles of [O II] lambda3727, [Ne III] lambda3869, [O I] lambda5007, [Fe VII] lambda6087, [Fe X] lambda6374, [O I] lambda6300, H(alpha) lambda6563, and [S 2] lambda6731. The profiles presented here illustrate explicitly the pronounced effects that collisional de-excitation, and that spatial variations in both the ionization parameter and cloud column density, have on Narrow-Line Region (NLR) model profiles. The above effects were included only qualitatively in a previous analytical treatment by Moore and Cohen. By making a direct correspondence between these model profiles and the analytical model profiles of Moore and Cohen, and by comparing with the observed profiles presented in a companion paper and also with those presented elsewhere in the literature, we strengthen some of the conclusions of Moore and Cohen. Most notably, we argue for constant ionization parameter, uniformly accelerated outflow of clouds that are individually stratified in ionization, and the interpretation of emission-line width correlations with ionization potential as a column density effect. For comparison with previous observational studies, such as our own in a companion paper, we also calculate profile parameters for some of the models, and we present and discuss the resulting line width correlations with critical density (n(sub cr)) and Ionization Potential (IP). Because the models we favor are those that produce extended profile wings as observed in high spectral resolution studies, the line width correlations of our favoured models are of particular interest. Line width correlations with n(sub cr) and/or IP result only if the width parameter is more sensitive to extended profile wings than is the Full Width at Half-Maximum (FWHM). Correlations between FWHM and n(sub cr) and/or IP result only after convolving the model profiles with a broad instrumental profile that simulates the lower spectral resolution used in early observational studies. The model in agreement with the greatest number of observational considerations has electron density decreasing outward from n(sub e) approx. equals 10(exp 6)/cu cm to n(sub e) approx. equals 10(exp 2)/cu cm and, due to collisional de-excitation effects in the lowest velocity clouds, it generates broad flat-topped profile peaks in the lines of lowest critical density (e.g., [O II] lambda3727 and [S II] lambda(lambda)6716, 6731). Because the observed profile peaks of both low and high critical density lines are often very similar, our favored model requires a contribution to NLR emission-line spectra from low-velocity, low-density, and low-ionization gas not included in the model NLR.

Moore, David↗
DOE OSTI2025

Exact Ground State of Interacting Electrons in Magic Angle Graphene

One of the most remarkable theoretical findings in magic angle twisted bilayer graphene (TBG) is the emergence of ferromagnetic Slater determinants as exact ground states for the interacting Hamiltonian at the chiral limit. This discovery provides an explanation for the correlated insulating phase which has been experimentally observed at half filling. This work is the first mathematical study of interacting models in magic angle graphene systems. These include not only TBG but also TBG-like systems featuring four flat bands per valley, and twisted trilayer graphene systems with equal twist angles. We identify symmetries of the chiral limit of the Bistritzer-MacDonald Hamiltonian that are responsible for characterizing the Hartree-Fock ground states as zero energy many-body ground states. Furthermore, for a general class of Hamiltonian, we establish criteria that the ferromagnetic Slater determinants are the unique ground states within the class of uniformly half-filled, translation invariant Slater determinants. We then demonstrate that these criteria can be explicitly verified for TBG and TBG-like systems at the chiral limit, using properties of Jacobi-θ$${\theta }$$ and Weierstrass-℘$${\wp }$$ functions.

Becker, Simon↗
DOE OSTI2020

An analytic asymmetric-piston model for the impact of mode-1 shell asymmetry on ICF implosions

For many years, low mode asymmetry in inertially confined fusion (ICF) implosions has been recognized as a potential performance limiting factor, but analysis has been limited to using simulations and searching for data correlations. In this paper, an analytically solvable model based upon the simple picture of an asymmetric piston is presented. Asymmetry of the shell driving the implosion, as opposed to asymmetry in the hot-spot, is key to the model. The model provides a unifying framework for the action of mode-1 shell asymmetry and the resulting connections between various diagnostic signatures. A key variable in the model is the shell asymmetry fraction, f, which is related to the areal density variation of the shell surrounding the hot-spot. It is shown that f is simply related to the observed hot-spot mode-1 velocity and to the concept of residual energy in an implosion. The model presented in this paper yields explicit expressions for the hot-spot diameter, stagnation pressure, hot-spot energy, inertial confinement-time, Lawson parameter, hot-spot temperature, and fusion yield under the action of mode-1 asymmetry. Agreement is found between the theory scalings when compared to ICF implosion data from the National Ignition Facility and to large ensembles of detailed simulations, making the theory a useful tool for interpreting data. The theory provides a basis for setting tolerable limits on asymmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗