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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 OSTI2023

AlignOT: An Optimal Transport Based Algorithm for Fast 3D Alignment With Applications to Cryogenic Electron Microscopy Density Maps

Aligning electron density maps from Cryogenic electron microscopy (cryo-EM) is a first key step for studying multiple conformations of a biomolecule. As this step remains costly and challenging, with standard alignment tools being potentially stuck in local minima, we propose here a new procedure, called AlignOT, which relies on the use of computational optimal transport (OT) to align EM maps in 3D space. By embedding a fast estimation of OT maps within a stochastic gradient descent algorithm, our method searches for a rotation that minimizes the Wasserstein distance between two maps, represented as point clouds. Here, we quantify the impact of various parameters on the precision and accuracy of the alignment, and show that AlignOT can outperform the standard local alignment methods, with an increased range of rotation angles leading to proper alignment. We further benchmark AlignOT on various pairs of experimental maps, which account for different types of conformational heterogeneities and geometric properties. As our experiments show good performance, we anticipate that our method can be broadly applied to align 3D EM maps.

3D alignment↗
NASA NTRS1973

Characteristics and performance of a superconducting bumpy-torus magnet facility for plasma research

The NASA Lewis bumpy-torus facility consists of 12 superconducting coils, each 19 cm i.d. and capable of 3.0 T on its axis. The coils are equally spaced around a toroidal array with a major diameter of 1.52 m; they are mounted with the major axis of the torus vertical in a single vacuum tank 2.6 m in diameter. Tests of the facility mapped out its magnetic, cryogenic, vacuum, mechanical, and electrical performance. The design value of the maximum magnetic field on the magnetic axis, 3.0 T, was reached and exceeded. A maximum magnetic field of 3.23 T was held for a period of 60 minutes. When the coils were charged to a maximum magnetic field of 3.35 T, the coil system went normal without apparent damage or degradation of performance.

Roth, J. R.↗
NASA NTRS1972

Performance of a 12-coil superconducting 'bumpy torus' magnet facility.

The NASA-Lewis 'bumpy torus' facility consists of 12 superconducting coils, each 19 cm ID and capable of 3.0 tesla on their axes. The coils are equally spaced around a toroidal array with a major diameter of 1.52 m, and are mounted with the major axis of the torus vertical in a single vacuum tank 2.6 m in diameter. Final shakedown tests of the facility mapped out its magnetic, cryogenic, vacuum, mechanical, and electrical performance. The facility is now ready for use as a plasma physics research facility. A maximum magnetic field on the magnetic axis of 3.23 teslas has been held for a period of more than sixty minutes without a coil normalcy.

Roth, J. R.↗
DOE OSTI2020

SympNets: Intrinsic structure-preserving symplectic networks for identifying Hamiltonian systems

Here, we propose new symplectic networks (SympNets) for identifying Hamiltonian systems from data based on a composition of linear, activation and gradient modules. In particular, we define two classes of SympNets: the LA-SympNets composed of linear and activation modules, and the G-SympNets composed of gradient modules. Correspondingly, we prove two new universal approximation theorems that demonstrate that SympNets can approximate arbitrary symplectic maps based on appropriate activation functions. We then perform several experiments including the pendulum, double pendulum and three-body problems to investigate the expressivity and the generalization ability of SympNets. The simulation results show that even very small size SympNets can generalize well, and are able to handle both separable and non-separable Hamiltonian systems with data points resulting from short or long time steps. In all the test cases, SympNets outperform the baseline models, and are much faster in training and prediction. We also develop an extended version of SympNets to learn the dynamics from irregularly sampled data. This extended version of SympNets can be thought of as a universal model representing the solution to an arbitrary Hamiltonian system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Design of the focal plane array assembly for the Mars Observer/Visual and Infrared Mapping Spectrometer (MO/VIMS)

A unique focal plane array (FPA) assembly combining both electronic and optical components in a single hermetically sealed hybrid package has been designed to meet the performance requirements imposed on the focal plane assembly in the Visual and Infrared Mapping Spectrometer (VIMS) for the Mars Observer (MO) mission. Inside the FPA package is a configuration of three multiplexed linear arrays containing 320 detector elements, a combination of Si and InSb, allowing continuous spectral coverage from 0.35 to 5.14 microns. An optical subassembly consisting of two spectral order-sorting filters with intrinsic field-of-view apertures requiring critical optical alignment is also internal to the hybrid. Several engineering issues arose during the MO/VIMS FPA development phase which had challenging design ramifications. FPA performance requirements, design approach, and critical issues are discussed.

Niblack, Curtiss A.↗
DOE OSTI2024

Ground state property calculations of LiH n complexes using IBM Qiskit’s quantum simulator

In this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiH n , n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also included. We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. We report the first-of-its-kind simulated quantum computing results of selected LiH n species and use the parity orbital to qubit mapping scheme. We find that VQE/UCCSD results are comparable to classical coupled clusters with singles and doubles for all considered systems with respect to FCI. A VQE calculation cost evaluation is included in which we evaluate performance using both Jordan–Wigner and parity orbital to qubit mapping schemes. We also discuss some of the current limitations of utilizing VQE for the study of chemical systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

On the influence of over-parameterization in manifold based surrogates and deep neural operators

Constructing accurate and generalizable approximators (surrogate models) for complex physico-chemical processes exhibiting highly non-smooth dynamics is challenging. The main question is what type of surrogate models we should construct and should these models be under-parameterized or over-parameterized. In this work, we propose new developments and perform comparisons for two promising approaches: manifold-based polynomial chaos expansion (m-PCE) and the deep neural operator (DeepONet), and we examine the effect of over-parameterization on generalization. While m-PCE enables the construction of a mapping by first identifying low-dimensional embeddings of the input functions, parameters, and quantities of interest (QoIs), a neural operator learns the nonlinear mapping via the use of deep neural networks. Here, we demonstrate the performance of these methods in terms of generalization accuracy by solving the 2D time-dependent Brusselator reaction-diffusion system with uncertainty sources, modeling an autocatalytic chemical reaction between two species. We first propose an extension of the m-PCE by constructing a mapping between latent spaces formed by two separate embeddings of the input functions and the output QoIs. To further enhance the accuracy of the DeepONet, we introduce weight self-adaptivity in the loss function. We demonstrate that the performance of m-PCE and DeepONet is comparable for cases of relatively smooth input-output mappings. However, when highly non-smooth dynamics is considered, DeepONet shows higher approximation accuracy. We also find that for m-PCE, modest over-parameterization leads to better generalization, both within and outside of distribution, whereas aggressive over-parameterization leads to over-fitting. In contrast, an even highly over-parameterized DeepONet leads to better generalization for both smooth and non-smooth dynamics. Furthermore, we compare the performance of the above models with another recently proposed operator learning model, the Fourier Neural Operator, and show that its over-parameterization also leads to better generalization. Taken together, our studies show that m-PCE can provide very good accuracy at very low training cost, whereas a highly over-parameterized DeepONet can provide better accuracy and robustness to noise but at higher training cost. In both methods, the inference cost is negligible.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2016

Regime-Based Evaluation of Cloudiness in CMIP5 Models

The concept of Cloud Regimes (CRs) is used to develop a framework for evaluating the cloudiness of 12 fifth Coupled Model Intercomparison Project (CMIP5) models. Reference CRs come from existing global International Satellite Cloud Climatology Project (ISCCP) weather states. The evaluation is made possible by the implementation in several CMIP5 models of the ISCCP simulator generating for each gridcell daily joint histograms of cloud optical thickness and cloud top pressure. Model performance is assessed with several metrics such as CR global cloud fraction (CF), CR relative frequency of occurrence (RFO), their product (long-term average total cloud amount [TCA]), cross-correlations of CR RFO maps, and a metric of resemblance between model and ISCCP CRs. In terms of CR global RFO, arguably the most fundamental metric, the models perform unsatisfactorily overall, except for CRs representing thick storm clouds. Because model CR CF is internally constrained by our method, RFO discrepancies yield also substantial TCA errors. Our findings support previous studies showing that CMIP5 models underestimate cloudiness. The multi-model mean performs well in matching observed RFO maps for many CRs, but is not the best for this or other metrics. When overall performance across all CRs is assessed, some models, despite their shortcomings, apparently outperform Moderate Resolution Imaging Spectroradiometer (MODIS) cloud observations evaluated against ISCCP as if they were another model output. Lastly, cloud simulation performance is contrasted with each model's equilibrium climate sensitivity (ECS) in order to gain insight on whether good cloud simulation pairs with particular values of this parameter.

cloud climatology↗
DOE OSTI2020

Evaluation of Increased Peak Temperatures for Spent Fuel Cladding Performance during Dry Storage (Rev.1)

NUREG-2214, “Managing Aging Processes in Storage (MAPS) Report,” (2019) documents the technical basis for age-related degradation mechanisms on spent nuclear fuel assemblies during dry storage operations. The technical bases have been reviewed, and hoop cladding stress calculations were conducted using the Fuel Analysis under Steady-state and Transients (FAST) code at elevated normal condition temperatures of 425°C and 450°C, and at an off-normal and accident conditions temperature of 600°C. The NUREG-2214 conclusions are substantiated by the referenced literature. The calculations demonstrate that the aging mechanisms primarily driven by hoop stress such as hydride reorientation, delayed hydride cracking, thermal and athermal (low-temperature) creep, and localized mechanical overload are either not credible or do not compromise the fuel assembly’s performance for increased peak normal condition temperatures of 425°C or 450°C during the up to 60-year dry storage period. Other aging mechanisms considered are also not credible for compromising the fuel assembly’s performance during 60-year dry storage with a peak temperature of 400ºC as specified in ISG – 11 Rev. 3, and the same is indicated for the increased peak normal condition temperatures of 425°C or 450°C.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Multimodal representation learning for predicting molecule–disease relations

Motivation: Predicting molecule–disease indications and side effects is important for drug development and pharmacovigilance. Comprehensively mining molecule–molecule, molecule–disease and disease–disease semantic dependencies can potentially improve prediction performance. Methods: We introduce a Multi-Modal REpresentation Mapping Approach to Predicting molecular-disease relations (M2REMAP) by incorporating clinical semantics learned from electronic health records (EHR) of 12.6 million patients. Specifically, M2REMAP first learns a multimodal molecule representation that synthesizes chemical property and clinical semantic information by mapping molecule chemicals via a deep neural network onto the clinical semantic embedding space shared by drugs, diseases and other common clinical concepts. To infer molecule–disease relations, M2REMAP combines multimodal molecule representation and disease semantic embedding to jointly infer indications and side effects. Results: We extensively evaluate M2REMAP on molecule indications, side effects and interactions. Results show that incorporating EHR embeddings improves performance significantly, for example, attaining an improvement over the baseline models by 23.6% in PRC-AUC on indications and 23.9% on side effects. Further, M2REMAP overcomes the limitation of existing methods and effectively predicts drugs for novel diseases and emerging pathogens. Availability and implementation: The code is available at https://github.com/celehs/M2REMAP, and prediction results are provided at https://shiny.parse-health.org/drugs-diseases-dev/.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2005

Jet-Intracluster Medium Interactions of the Head Tail Radio Galaxy 3C 129

The 50 ksec XMM observations of the galaxy cluster 3C 129 were taken as scheduled, and the data are of good quality. We analyzed the data in the following way. After standard cleaning, we flat-fielded the XMM surface brightness maps. Combining the data from the EPIC MOS and PN Camera CCDs, we performed a cross-correlation analysis of the X-ray surface brightness distribution with the 1.4 GHz VLA radio map. We found evidence for cavities in the X-ray emitting Intra-Cluster Medium (ICM) associated with the radio tail of the head-tail radio galaxy 3C 129. This discovery is very interesting as it excludes the presence of a large fraction of thermal plasma in the radio tail. Together with the observation of an apparent pressure mismatch between the radio plasma and the ICM, and an upper limit on the magnetic field inside the radio tail (from the radio spectral indices map) the observation implies that the tail pressure is dominated either by low-energy electrons/positrons, or, by relativistic protons. Furthermore, we studied the energy spectrum of an X-ray "hot-spot" associated with the head of the radio galaxy 3C 129. It seems likely that the X-ray hot-spot originates from shocked gas in front of the radio galaxy. , The analysis turned out to be much more difficult than anticipated. The main reason is the lack of a comprehensive, publicly available background model that is key for the analysis of extended sources. Small groups like our do not have the man-power to come up with a background model themselves. We used the model from Read & Ponman (A&A 409, 395, 2003). However, the background subtracted X-ray surface brightness maps show a bright ring in the outer 20% of the camera. We tried to get rid of this ring and contacted the XMM helpdesk and Read & Ponman, the authors of the background paper. However, up to this day, we did not entirely succeed to remove the brightness enhancement at the outer parts of the camera. Unfortunately, our results are somewhat sensitive to the uncertainty, as the radio galaxy 3C 129 is very large and occupies a rather large fraction of the XMM field of view. We are now working on a paper describing the results. The paper will include a detailed discussion of the uncertainties associated with the non- perfect background subtraction.

Krawczynski, Henric S. W.↗
DOE OSTI2019

Optimizing Long-term Monitoring of Radiation Air Dose Rates - 19169

Radiation air dose rates near the Fukushima Daiichi Nuclear Power Plant (NPP) have been steadily decreasing over the past seven years since the accident in March 2011. After seven years, the radiation monitoring program is expected to transition from short-term emergency responses to long-term monitoring. The objectives of long-term monitoring are often different from early emergency responses, since extensive data accumulation has led to an understanding of contaminant distributions and mobility. The main long-term monitoring objectives are (1) to confirm system stability and the continuing reduction of contaminant and hazard levels, (2) to provide assurance for the public, (3) to accumulate the basic datasets for scientific knowledge and future preparation, and (4) to detect changes or anomalies in contaminant mobility (if they occur), or any unexpected processes or events. In this work, we have developed a methodology for optimizing the sampling locations of radiation air dose-rate monitoring. Three steps are taken in order to determine sampling locations in a systematic manner: (1) prioritizing the critical locations, such as schools or regulatory requirement locations, (2) diversifying locations across the key environmental controls that are known to influence contaminant mobility and distributions, and (3) capturing the heterogeneity of radiation air dose rates across the domain. In the second step, we use a Gaussian mixture model to identify the representative locations in multiple environmental variables, such as elevation and land-cover types. In the third step, we use a Gaussian process model to capture and estimate the heterogeneity of air dose rates across the domain. We use the integrated dose-rate map from the Bayesian geostatistical method as the reference map and distribute the sampling in such a way as to capture the heterogeneity of the reference map. Although we assume hypothetical sets of measurement locations to evaluate the performance of the methodology and algorithms, we have demonstrated this approach using real, spatially extensive datasets, including the integrated air-dose-rate map of 2016. Our results have shown that this approach allows us to add sampling locations in a systematic manner. Increasing the number of sampling locations can better capture the heterogeneity of dose rates, although the estimation error does not decrease further after a certain number of samples. We have also found that when there are restrictions such as pre-existing monitoring locations or the ones along roads, the spatial estimation becomes poor even with the same number of monitoring locations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2000

Comparison of sympathetic nerve responses to neck and forearm isometric exercise

PURPOSE: Although the autonomic and cardiovascular responses to arm and leg exercise have been studied, the sympathetic adjustments to exercise of the neck have not. The purpose of the present study was twofold: 1) to determine sympathetic and cardiovascular responses to isometric contractions of the neck extensors and 2) to compare sympathetic and cardiovascular responses to isometric exercise of the neck and forearm. METHODS: Muscle sympathetic nerve activity (MSNA), mean arterial pressure (MAP), and heart rate were measured in nine healthy subjects while performing isometric neck extension (INE) and isometric handgrip (IHG) in the prone position. After a 3-min baseline period, subjects performed three intensities of INE for 2.5 min each: 1) unloaded (supporting head alone), 2) 10% maximal voluntary contraction (MVC), and 3) 30% MVC, then subjects performed two intensities (10% and 30% MVC) of IHG for 2.5 min. RESULTS: Supporting the head by itself did not significantly change any of the variables. During [NE, MAP significantly increased by 10 +/- 2 and 31 +/- 4 mm Hg and MSNA increased by 67 +/- 46 and 168 +/- 36 units/30 s for 10% and 30% MVC, respectively. IHG and INE evoked similar responses at 10% MVC, but IHG elicited higher peak MAP and MSNA at 30% MVC (37 +/- 7 mm Hg (P < 0.05) and 300 +/- 48 units/30 s (P < 0.01) for IHG, respectively). CONCLUSIONS: The data indicate that INE can elicit marked increases in MSNA and cardiovascular responses but that it evokes lower peak responses as compared to IHG. We speculate that possible differences in muscle fiber type composition, muscle mass, and/or muscle architecture of the neck and forearm are responsible for these differences in peak responses.

NASA Discipline Neuroscience↗
NASA NTRS1991

Infrared focal plane design for the Comet Rendezvous/Asteroid Flyby and Cassini Visible and Infrared Mapping Spectrometers

A focal plane assembly combining hybrid electronic components with passive optical components within a single hermetically sealed package has been designed by Cincinnati Electronics to meet the performance requirements imposed by the Comet Rendezvous/Asteroid Flyby (CRAF) and Cassini Visible and Infrared Mapping Spectrometers (VIMSs). A single line array of 256 InSb photodiodes, accessed by two 1 x 128 multiplexers, provides continuous spectral coverage from 0.85 to 5.1 microns. Intrinsic field-of-view apertures and a unique order sorting filter require critical optical alignment within the hybrid. FPA performance requirements, design approach, and critical issues are discussed.

Staller, Craig↗
NASA NTRS2013

Luminescence-Based Diagnostics of Thermal Barrier Coating Health and Performance

Thermal barrier coatings (TBCs) are typically composed of translucent ceramic oxides that provide thermal protection for metallic components exposed to high-temperature environments in both air- and land-based turbine engines. For advanced turbine engines designed for higher temperature operation, a diagnostic capability for the health and performance of TBCs will be essential to indicate when a mitigating action needs to be taken before premature TBC failure threatens engine performance or safety. In particular, it is shown that rare-earth-doped luminescent sublayers can be integrated into the TBC structure to produce luminescence emission that can be monitored to assess TBC erosion and delamination progression, and to map surface and subsurface temperatures as a measure of TBC performance. The design and implementation of these TBCs with integrated luminescent sublayers are presented.

Eldridge, Jeffrey I.↗
DOE OSTI2020

Evolutionary history, potential intermediate animal host, and cross-species analyses of SARS-CoV-2

To investigate the evolutionary history of the recent outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in China, a total of 70 genomes of virus strains from China and elsewhere with sampling dates between 24 December 2019 and 3 February 2020 were analyzed. To explore the potential intermediate animal host of the SARS-CoV-2 virus, we reanalyzed virome data sets from pangolins and representative SARS-related coronaviruses isolates from bats, with particular attention paid to the spike glycoprotein gene. We performed phylogenetic, split network, transmission network, likelihood-mapping, and comparative analyses of the genomes. Additionally, based on Bayesian time-scaled phylogenetic analysis using the tip-dating method, we estimated the time to the most recent common ancestor and evolutionary rate of SARS-CoV-2, which ranged from 22 to 24 November 2019 and 1.19 to 1.31 × 10 -3 substitutions per site per year, respectively. Our results also revealed that the BetaCoV/bat/Yunnan/RaTG13/2013 virus was more similar to the SARS-CoV-2 virus than the coronavirus obtained from the two pangolin samples (SRR10168377 and SRR10168378). We also identified a unique peptide (PRRA) insertion in the human SARS-CoV-2 virus, which may be involved in the proteolytic cleavage of the spike protein by cellular proteases, and thus could impact host range and transmissibility. Interestingly, the coronavirus carried by pangolins did not have the RRAR motif. Therefore, we concluded that the human SARS-CoV-2 virus, which is responsible for the recent outbreak of COVID-19, did not come directly from pangolins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

QuantImPy: Minkowski functionals and functions with Python

The Minkowski functionals and functions are a family of morphological measures and can be used to describe both the morphology (shape) and topology (connectedness) of a system. This paper presents the QuantImPy Python package which can compute both the Minkowski functionals and functions. In addition, this package can efficiently perform basic morphological operations and compute their distance maps. QuantImPy is easy to install, well documented, integrated with existing Python packages, and open source.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Multi-scale time-resolved electron diffraction: A case study in moiré materials

Ultrafast-optical-pump — structural-probe measurements, including ultrafast electron and x-ray scattering, provide direct experimental access to the fundamental timescales of atomic motion, and are thus foundational techniques for studying matter out of equilibrium. High-performance detectors are needed in scattering experiments to obtain maximum scientific value from every probe particle. Here we deploy a hybrid pixel array direct electron detector to perform ultrafast electron diffraction experiments on a WSe 2 /MoSe 2 2D heterobilayer, resolving the weak features of diffuse scattering and moiré superlattice structure without saturating the zero order peak. Enabled by the detector’s high frame rate, we show that a chopping technique provides diffraction difference images with signal-to-noise at the shot noise limit. Finally, we demonstrate that a fast detector frame rate coupled with a high repetition rate probe can provide continuous time resolution from femtoseconds to seconds, enabling us to perform a scanning ultrafast electron diffraction experiment that maps thermal transport in WSe 2 /MoSe 2 and resolves distinct diffusion mechanisms in space and time.

36 MATERIALS SCIENCE↗