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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Equivalence of a harmonic oscillator to a free particle and Eisenhart lift

Highlights: • Equivalence of a harmonic oscillator to a free particle is considered. • The Eisenhart lift is applied to most general harmonic and linear potentials. • In geometric language, equivalence is the result of the conformal flatness of the Eisenhart metric. It is widely known in quantum mechanics that solutions of the Schrödinger equation (SE) for a linear potential are in one-to-one correspondence with the solutions of the free SE. The physical reason for this correspondence is Einstein’s principle of equivalence. What is usually not so widely known is that solutions of the Schrödinger equation with harmonic potential can also be mapped to the solutions of the free Schrödinger equation. The physical understanding of this equivalence is not known as precisely as in the case of the equivalence principle. We present a geometric picture that will link both of the above equivalences with one constraint on the Eisenhart metric.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

New solutions of nonlocal NLS, mKdV and Hirota equations

In this paper, we provide several novel solutions of the Ablowitz–Musslimani and Yang’s versions of the nonlocal nonlinear Schrödinger (NLS) equation, nonlocal modified Korteweg–de Vries (mKdV) as well as nonlocal Hirota equations. Further, in each case we compare and contrast with the corresponding solutions of the relevant local equation. In addition, we provide new solutions of the local NLS, local mKdV and local Hirota equations which are not the solutions of the corresponding nonlocal equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

New solutions of coupled nonlocal NLS and coupled nonlocal mKdV equations

In this study, we provide several novel solutions of the coupled Ablowitz–Musslimani (AM) version of the nonlocal nonlinear Schrödinger (NLS) equation and the coupled nonlocal modified Korteweg–de Vries (mKdV) equation. In each case we compare and contrast the corresponding solutions of the relevant coupled local equations. Further, we provide new solutions of the coupled local NLS and coupled local mKdV equations which are not the solutions of the corresponding nonlocal equations. We also show that the nonlocal coupled (as well as uncoupled) mKdV equations have hidden Galilean invariance and admit novel solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Analyzing LF/VLF Lightning Waveforms to Estimate D-region Electron Density Profiles

Lightning waveforms in the low frequency (LF; 30-300 kHz) and the very low frequency (VLF; 3-30 kHz) bands can be exploited to produce data-driven ionospheric D-region electron density profile (EDP) estimates with significantly higher spatial and temporal coverage than previously available. The lightning waveforms used in this paper are signals detected in the LF/VLF of negative cloud-to-ground lightning by the Earth Networks Total Lightning Detection Network. Each waveform contains a ground wave and a time-delayed ionospheric reflection. The time delay between the ground wave and ionospheric reflection has previously been used to estimate a single specular reflection altitude, where LF/VLF emissions are reflected by the ionosphere. Here, we expand upon previous methods to include filtering and spectral analysis, and account for oblique propagation to produce higher-order estimates for reflection altitudes and corresponding electron densities. Once estimated, reflection altitudes and corresponding electron densities can be used to derive parameters β and h’, which define an EDP for the D-region. In this study, the lightning waveform (LW) analysis is demonstrated using a single representative 24-hour dataset over the Southeast United States, and then extended to a total of 10 separate datasets with varying locations and ionospheric conditions. The LW-derived D-region EDPs are in agreement with predictions made by the Faraday International Reference Ionosphere model, and the LW EDPs β and h’ values are consistent with previous LF/VLF-derived estimates.

D-region ionosphere↗
DOE OSTI2021

Search for low-energy neutrinos from astrophysical sources with Borexino

We report on searches for neutrinos and antineutrinos from astrophysical sources performed with the Borexino detector at the Laboratori Nazionali del Gran Sasso in Italy. Electron antineutrinos ( $\bar{ν}_e$ ) are detected in an organic liquid scintillator through the inverse β -decay reaction. In the present work we set model-independent upper limits in the energy range 1.8-16.8 MeV on neutrino fluxes from unknown sources that improve our previous results, on average, by a factor 2.5. Using the same data set, we first obtain experimental constraints on the diffuse supernova $\bar{ν}_e$ fluxes in the previously unexplored region below 8 MeV. A search for $\bar{ν}_e$ in the solar neutrino flux is also presented: the presence of $\bar{ν}_e$ would be a manifestation of a non-zero anomalous magnetic moment of the neutrino, making possible its conversion to antineutrinos in the strong magnetic field of the Sun. We obtain a limit for a solar $\bar{ν}_e$ flux of 384 cm -2 s -1 (90% C.L.), assuming an undistorted solar 8 B neutrinos energy spectrum, that corresponds to a transition probability pνe→$\bar{ν}_e$< 7.2 ×10-5 (90% C.L.) for E $\bar{ν}_e$ > 1.8 MeV.At lower energies, by investigating the spectral shape of elastic scattering events, we obtain a new limit on solar 7 Be- ν e conversion into $\bar{ν}_e$ of pνe→$\bar{ν}_e$< 0.14 (90% C.L.) at 0.862 MeV. Last, we investigate solar flares as possible neutrino sources and obtain the strongest up-to-date limits on the fluence of neutrinos of all flavor neutrino below 3–7 MeV. Assuming the neutrino flux to be proportional to the flare’s intensity, we exclude an intense solar flare as the cause of the observed excess of events in run 117 of the Cl-Ar Homestake experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Information theory optimization of signals from small-angle scattering measurements

Small-angle X-ray scattering (SAXS) of particles in solution informs on the conformational states and assemblies of biological macromolecules (bioSAXS) outside of cryo- and solid-state conditions. In bioSAXS, the SAXS measurement under dilute conditions is resolution limited, and through an inverse Fourier transform, the measured SAXS intensities directly relate to the physical space occupied by the particles via the P (r)-distribution. Yet, this inverse transform of SAXS data has been historically cast as an ill-posed, ill-conditioned problem requiring an indirect approach. Here, we show that through the applications of matrix and information theories, the inverse transform of SAXS intensity data is a well-conditioned problem. The so-called ill-conditioning of the inverse problem is directly related to the Shannon number. By exploiting the oversampling enabled by modern detectors, a direct inverse Fourier transform of the SAXS data is possible, provided the recovered information does not exceed the Shannon number. The Shannon limit corresponds to the maximum number of significant singular values that can be recovered in a SAXS experiment, suggesting this relationship is a fundamental property of band-limited inverse integral transform problems. This correspondence reduces the complexity of the inverse problem to the Shannon limit and maximum dimension. We propose a hybrid scoring function using an information theory framework that assesses both the quality of the model-data fit as well as the quality of the recovered P (r)-distribution. The hybrid score utilizes the Akaike information criteria and Durbin-Watson statistic that considers parameter-model complexity, i.e., degrees of freedom, and the randomness of the model-data residuals. The described tests and findings extend the boundaries for bioSAXS by completing the information theory formalism initiated by Peter B. Moore to enable a quantitative measure of resolution in SAXS, robustly determine maximum dimension, and more precisely define the best parameter model appropriately representing the observed scattering data.

Rambo, Robert P. [Science and Technology Facilitie↗
DOE OSTI2020

Visualizing pectin polymer-polymer entanglement produced by interfacial water movement

In this report, we investigated the physical conditions for creating pectin polymer-polymer (homopolymer) entanglement. The potential role of water movement in creating pectin entanglement was investigated by placing water droplets-equivalent to the water content of two gel phase films-between two glass phase films and compressing the films at variable probe velocities. Slow probe velocity (0.5 mm/sec) demonstrated no significant debonding. Furthermore, corresponding videomicroscopy demonstrated an occasional water bridge, but no evidence of stranding or polymer entanglement. In contrast, fast probe velocity (5 mm/sec) resulted in 1) an increase in peak adhesion strength, 2) a progressive debonding curve, and 3) increased work of cohesion (p < .001). Corresponding videomicroscopy demonstrated pectin stranding and delamination between pectin films. Scanning electron microscopy images obtained during pectin debonding provided additional evidence of both stranding and delamination. We conclude that water movement can supply the motive force for the rapid chain entanglement between pectin films.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Mechanism of astatine and bismuth sorption on extraction chromatography resins from nitric acid media

Systematic study of astatine (At) sorption on extraction chromatography resins from nitric acid media has been performed at Texas A&M University. This work covers commercially available resins such as LN, TK400, SR, TRU, and UTEVA. Acquiring an understanding of At behavior in up to 4 M HNO 3 solutions is a key step to develop a rapid and reliable system for At separation and purification. The determined distribution coefficients are greater than 20 for all the resins studied, reaching 400 for TRU and UTEVA resins. The sorption uptake decreases in the order: TRU ≳ UTEVA >TK400 ≳ SR >LN. For each resin a thermodynamic model has been developed to suggest a possible mechanism of At sorption and corresponding sorption constants have been estimated. Literature data along with new results on bismuth (Bi) sorption by studied resins in nitric acid media have been reviewed and a mathematical model to describe its behavior has been suggested. A ratio of corresponding fit functions of At and Bi assigned to the same resin and acidity has been used to estimate separation factors of these elements. Furthermore, only the TRU resin is not suitable for efficient At isolation from Bi, while the other four resins demonstrate promising results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Plastic shrinkage of mortars cured with a paraffin-based compound – Bimodal neutron/X-ray tomography study

Early-age drying (immediately after casting) of mortars and the corresponding plastic shrinkage were studied using bimodal neutron/X-ray computed tomography. This novel, correlative 3D imaging mode enabled studying simultaneously and without any source of spurious perturbation the water migration and loss processes together with the corresponding deformations due to plastic shrinkage. Bimodal imaging opens up new possibilities for studying dynamic processes of coupled water transport and deformations in porous solids. The measurements were carried out on model systems (cylindrical mortar specimens with height of 19 mm). The study focused on the effect of a paraffin-based curing compound. Our results confirm that when the curing compound was applied directly onto the drying surface in a sufficient amount, both the evaporation rate and the rate of vertical displacement (settlement) were substantially reduced. The results shed a new light on the mechanisms of plastic shrinkage and the action of curing compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

In this report we study beryllium dihydride (BeH2) and acetylene (C2H2) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixed-node DMC calculations that might appear with the use of effective core potentials (ECPs) or other nonlocal operators. This is especially relevant for the recently introduced correlation consistent ECPs (ccECPs) for 2s2p elements. Corresponding ccECPs exhibit deeper potential functions due to higher fidelity to all-electron counterparts, which could lead to larger local energy fluctuations. We point out that the difficulties stem from issues that are straightforward to address by upgrades of basis sets, use of T-moves for nonlocal terms, inclusion of a few configurations into the trial function and similar. The resulting accuracy corresponds to the ccECP target (chemical accuracy) and it is in consistent agreement with independent correlated calculations. Further possibilities for upgrading the reliability of the DMC algorithm and considerations for better adapted and more robust Jastrow factors are discussed as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Contrasting thermally-induced structural and microstructural evolution of alumino-silicates with tubular and planar arrangements: Case study of halloysite and kaolinite

Materials with the similar chemical structures but different morphological organization exhibit considerable differences in thermally induced chemo-morphological evolution. With recent advancements in multi-scale X-ray scattering measurements, it is now possible to non-invasively probe the structural and microstructural evolution of such materials. In this study, we investigate the chemo-morphological evolution of halloysite and contrast the results with those for kaolinite. Halloysite and kaolinite have tubular and planar morphologies, respectively. Both materials are alumino-silicates comprising silica tetrahedra (T) and alumina octahedra (O) organized in a TO structure. Four distinct stages in the structural evolution were identified. Stages I, II, III, and IV correspond to temperature ranges of 25 to 125 °C, 125 to 400 °C, 400 to 625 °C, and 625 to 875 °C. Major structural changes correspond to the removal of interlayer/adsorbed water in stage I, the existence of the halloysite structure without interlayer water in stage II, dehydroxylation of halloysite in stage III, and the conversion of ordered halloysite to amorphous meta-halloysite in stage IV. Additionally, heating halloysite up to 875 °C resulted in slight widening of the nanotubes, as the average pore radius increased from 6.4 nm to 6.6 nm. Heating also resulted in an increase of wall thickness of the nanotubes from ~120 nm (25 °C) to 161 nm (875 °C). The increase in the halloysite nanotube diameter was attributed to the expansion of the structure and an increase in the surface roughness. The pore sizes in halloysite nanotubes were also confirmed using N 2 adsorption-desorption and nano-X-ray computed tomography (nano-XCT) measurements. The interlayer basal spacing in halloysite changed from 9.8 Å to 7.2 Å after the removal of interlayer water. At temperatures in the range of 625 to 875 °C, heating halloysite causes a small widening of nanotube pores and a minor increase in the surface area. In contrast, the interlayer spacing in kaolinite collapses on heating which reduces the nanoscale porosity. Furthermore, these studies demonstrate the differences in the chemo-morphological evolution of alumino-silicates with tubular and planar morphologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Pressure modulated charge transfer and phonon interactions drive phase transitions in uranium–aluminum laves phases

Lanthanide AB 2 intermetallic compounds known as Laves phases have itinerant 3d and localized 4f electrons, which lead to interesting physical properties such as magnetic anisotropy and high Curie temperatures. Actinide Laves phases can display physical properties that are similarly intriguing. However, at reduced A–A spacing the C14 and C15 polytypes may exhibit larger wavefunction overlap for their 5f electron states and distinct characteristics for phases with more delocalized chemical bonding. The C36 polytype, on the other hand, is extraordinarily rare (<5% of known Laves phases). UAl 2 is the only known actinide Laves phase to show a pressure-controllable C15 → C36 transition. Here, we apply first principles calculations to determine the origin of the C15 → C36 phase transition and reveal the differences between the corresponding properties of each phase. Pressure increases lead to bond compression–induced electron transfer from Al to U, which drives dynamic instability in the C15 phonon modes because of the uniform U–U bonding environment. Further, the opposite phenomena is observed in C36: varied U–U bonding environments are vibronically more stable after charge transfer. We find that the interplay between charge transfer, chemical bonding, and phononic stability are central to predicting phase transitions and corresponding changes in physical properties for both C15 and C36 UAl 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Improving microstructures segmentation via pretraining with synthetic data

Image analysis of material microstructures through microscopy is an integral capability in the field of materials science. The topological and chemical information obtained through microscopy allow us to draw vital connections between material microstructures, properties, and processing. While scanning electron microscopy (SEM) is able to yield a considerable wealth of information interpretable by the intuition of experts, there has been considerable interest in using machine learning, convolutional neural networks (CNNs) in particular, for such image analysis task. Training CNNs for an image analysis task requires a large annotated dataset. However, in many materials science applications, obtaining a large annotated dataset is cost and labor intensive. In this work, we study the use of synthetic data to enlarge the available annotated experimental data of uranium oxide. We utilize a modified Potts model to simulate uranium oxide particles with morphologies similar to those observed experimentally. We then leverage an image-to-image translation model to synthesize the simulated particles as if they are acquired with SEM. Through this process, we obtain pairs of particle images and their corresponding SEM representations, which corresponds to pairs of annotations and images. Unlike previous works, we leverage synthetic data for pretraining a CNN model prior, and finetune that model further with experimental data. We experimentally demonstrate that using synthetic data as incremental learning process benefits the overall performance compared to training a model on combined synthetic and experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2025

General field evaluation in high-order meshes on GPUs

Robust and scalable function evaluation at any arbitrary point in the finite/spectral element mesh is required for querying the partial differential equation solution at points of interest, comparison of solution between different meshes, and Lagrangian particle tracking. This is a challenging problem, particularly for high-order unstructured meshes partitioned in parallel with MPI, as it requires identifying the element that overlaps a given point and computing the corresponding reference space coordinates. Here, we present a robust and efficient technique for general field evaluation in large-scale high-order meshes with quadrilaterals and hexahedra. In the proposed method, a combination of globally partitioned and processor-local maps are used to first determine a list of candidate MPI ranks, and then locally candidate elements that could contain a given point. Next, element-wise bounding boxes further reduce the list of candidate elements. Finally, Newton’s method with trust region is used to determine the overlapping element and corresponding reference space coordinates. Since GPU-based architectures have become popular for accelerating computational analyses using meshes with tensor-product elements, specialized kernels have been developed to utilize the proposed methodology on GPUs. The method is also extended to enable general field evaluation on surface meshes. The paper concludes by demonstrating the use of the proposed method in various applications ranging from mesh-to-mesh transfer during r-adaptivity to Lagrangian particle tracking.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Routing Problem for Unmanned Aerial Vehicle Patrolling Missions - A Progressive Hedging Algorithm

This paper presents a two-stage stochastic program to model a routing problem involving an Unmanned Aerial Vehicle (UAV) in the context of patrolling missions. In particular, given a set of targets and a set of supplemental targets corresponding to each target, the first stage decisions involve finding the sequence in which the vehicle has to visit the set of targets. Upon reaching each target, the UAV collects information and if the operator of the UAV deems that the information collected is not of sufficient fidelity, then the UAV has to visit all the supplemental targets corresponding to that target to collect additional information before proceeding to visit the next target. The problem is solved using a progressive hedging algorithm and extensive computational results corroborating the effectiveness of the proposed model and the solution methodology is presented.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Maize specialized metabolome networks reveal organ-preferential mixed glycosides

Despite the scientific and economic importance of maize, little is known about its specialized metabolism. Here, five maize organs were profiled using different reversed-phase liquid chromatography-mass spectrometry methods. The resulting spectral metadata, combined with candidate substrate-product pair (CSPP) networks, allowed the structural characterization of 427 of the 5,420 profiled compounds, including phenylpropanoids, flavonoids, benzoxazinoids, and auxin-related compounds, among others. Only 75 of the 427 compounds were already described in maize. Analysis of the CSPP networks showed that phenylpropanoids are present in all organs, whereas other metabolic classes are rather organ-enriched. Frequently occurring CSPP mass differences often corresponded with glycosyl- and acyltransferase reactions. The interplay of glycosylations and acylations yields a wide variety of mixed glycosides, bearing substructures corresponding to the different biochemical classes. For example, in the tassel, many phenylpropanoid and flavonoid-bearing glycosides also contain auxin-derived moieties. The characterized compounds and mass differences are an important step forward in metabolic pathway discovery and systems biology research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV)

The high morbidity and mortality associated with SARS-CoV-2 infection, the etiological agent of COVID-19, has had a major impact on global public health. Significant progress has been made in the development of an array of vaccines and biologics, however, the emergence of SARS-CoV-2 variants and breakthrough infections are an ongoing major concern. Furthermore, there is an existing paucity of small-molecule host and virus-directed therapeutics and prophylactics that can be used to counter the spread of SARS-CoV-2, and any emerging and re-emerging coronaviruses. Here, we describe herein our efforts to address this urgent need by focusing on the structure-guided design of potent broad-spectrum inhibitors of SARS-CoV-2 3C-like protease (3CL pro or Main protease), an enzyme essential for viral replication. The inhibitors exploit the directional effects associated with the presence of a gem-dimethyl group that allow the inhibitors to optimally interact with the S4 subsite of the enzyme. Several compounds were found to potently inhibit SARS-CoV-2 and MERS-CoV 3CL proteases in biochemical and cell-based assays. Specifically, the EC50 values of aldehyde 1c and its corresponding bisulfite adduct 1d against SARS-CoV-2 were found to be 12 and 10 nM, respectively, and their CC50 values were >50 μM. Furthermore, deuteration of these compounds yielded compounds 2c/2d with EC50 values 11 and 12 nM, respectively. Replacement of the aldehyde warhead with a nitrile (CN) or an α-ketoamide warhead or its corresponding bisulfite adduct yielded compounds 1g, 1e and 1f with EC50 values 60, 50 and 70 nM, respectively. High-resolution cocrystal structures have identified the structural determinants associated with the binding of the inhibitors to the active site of the enzyme and, furthermore, have illuminated the mechanism of action of the inhibitors. Overall, the high Safety Index (SI) (SI=CC50/EC50) displayed by these compounds suggests that they are well-suited to conducting further preclinical studies.

3-Chymotrypsin-like protease (3CLpro)↗
DOE OSTI2020

Pareto solutions in multicriteria optimization under uncertainty

We present and analyze several definitions of Pareto optimality for multicriteria optimization or decision problems with uncertainty primarily in their objective function values. In comparison to related notions of Pareto robustness, we first provide a full characterization of an alternative efficient set hierarchy that is based on six different ordering relations both with respect to the multiple objectives and a possibly finite, countably infinite or uncountable number of scenarios. We then establish several scalarization results for the generation of the corresponding efficient points using generalized weighted-sum and epsilon-constraint techniques. Finally, we leverage these scalarization results to also derive more general conditions for the existence of efficient points in each of the corresponding optimality classes, under suitable assumptions.

97 MATHEMATICS AND COMPUTING↗