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Results for “map validation”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly

De novo design and construction of stimuli-responsive protein assemblies that predictably switch between discrete conformational states remains an essential but highly challenging goal in biomolecular design. We previously reported synthetic, two dimensional protein lattices self-assembled via disulfide bonding interactions, which endows them with a unique capacity to undergo coherent conformational changes without losing crystalline order. Here, we carried out all-atom molecular dynamics simulations to map the free-energy landscape of these lattices, validated this landscape through extensive structural characterization by electron microscopy and established that it is predominantly governed by solvent reorganization entropy. Subsequent redesign of the protein surface with conditionally repulsive electrostatic interactions enabled us to predictably perturb the free-energy landscape and obtain a new protein lattice whose conformational dynamics can be chemically and mechanically toggled between three different states with varying porosities and molecular densities.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Spatially resolved determination of the short-circuit current density of silicon solar cells via lock-in thermography

We present a spatially resolved method to determine the short-circuit current density of crystalline silicon solar cells by means of lock-in thermography. The method utilizes the property of crystalline silicon solar cells that the short-circuit current does not differ significantly from the illuminated current under moderate reverse bias. Since lock-in thermography images locally dissipated power density, this information is exploited to extract values of spatially resolved current density under short-circuit conditions. In order to obtain an accurate result, one or two illuminated lock-in thermography images and one dark lock-in thermography image need to be recorded. The method can be simplified in a way that only one image is required to generate a meaningful short-circuit current density map. The proposed method is theoretically motivated, and experimentally validated for monochromatic illumination in comparison to the reference method of light-beam induced current.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Laser-driven flash x-ray radiography of a shocked metallic foil

Characterizing hydrodynamic instability evolution in millimeter-scale, high-Z foils is crucial for understanding complex phenomena in high-energy-density physics. Here, we demonstrate a proof-of-concept, laser-driven flash x-ray radiography platform tailored for two-dimensional linear density mapping in shocked high-Z foils. Using chromium (Cr) foils with internal shockwaves (∼100 μm width), our platform achieves a spatial resolution of 59.8 ± 1.4 μm by employing a broadband x-ray source extending into the hundreds of keV range. The setup combines a compound parabolic concentrator cone with a tantalum wire target, a magnetic field to deflect residual transmitted electrons, and a copper casing to shield the sides and rear of the image plate pack. By varying the delay of the short-pulse beam driving the flash x-ray source, we resolve shockwave dynamics, specifically the velocity, position, width, and density profile, within the Cr foil. Reported experimental results are consistent with the corresponding hydrodynamics and radiation transport simulations, which accurately reproduce the measured electron and x-ray source terms. These developments enable the conversion of shockwave radiographs into two-dimensional density maps, enhancing interpretability for hydrodynamic instability evolution applications and validating the simulation approach.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electrostatic confinement and manipulation of DNA molecules for genome analysis

Very large DNA molecules enable comprehensive analysis of complex genomes, such as human, cancer, and plants because they span across sequence repeats and complex somatic events. When physically manipulated, or analyzed as single molecules, long polyelectrolytes are problematic because of mechanical considerations that include shear-mediated breakage, dealing with the massive size of these coils, or the length of stretched DNAs using common experimental techniques and fluidic devices. Accordingly, we harness analyte “issues” as exploitable advantages by our invention and characterization of the “molecular gate,” which controls and synchronizes formation of stretched DNA molecules as DNA dumbbells within nanoslit geometries. Molecular gate geometries comprise micro- and nanoscale features designed to synergize very low ionic strength conditions in ways we show effectively create an “electrostatic bottle.” This effect greatly enhances molecular confinement within large slit geometries and supports facile, synchronized electrokinetic loading of nanoslits, even without dumbbell formation. Device geometries were considered at the molecular and continuum scales through computer simulations, which also guided our efforts to optimize design and functionalities. In addition, we show that the molecular gate may govern DNA separations because DNA molecules can be electrokinetically triggered, by varying applied voltage, to enter slits in a size-dependent manner. Lastly, mapping the Mesoplasma florum genome, via synchronized dumbbell formation, validates our nascent approach as a viable starting point for advanced development that will build an integrated system capable of large-scale genome analysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Quantal density-functional theory in the presence of a magnetic field

We generalize the quantal density-functional theory (QDFT) of electrons in the presence of an external electrostatic field E(r)=-{nabla}v(r) to include an external magnetostatic field B(r)={nabla}xA(r), where (v(r),A(r)) are the respective scalar and vector potentials. The generalized QDFT, valid for nondegenerate ground and excited states, is the mapping from the interacting system of electrons to a model of noninteracting fermions with the same density {rho}(r) and physical current density j(r), and from which the total energy can be obtained. The properties ({rho}(r),j(r)) constitute the basic quantum-mechanical variables because, as proved previously, for a nondegenerate ground state they uniquely determine the potentials (v(r),A(r)). The mapping to the noninteracting system is arbitrary in that the model fermions may be either in their ground or excited state. The theory is explicated by application to a ground state of the exactly solvable (two-dimensional) Hooke's atom in a magnetic field, with the mapping being to a model system also in its ground state. The majority of properties of the model are obtained in closed analytical or semianalytical form. A comparison with the corresponding mapping from a ground state of the (three-dimensional) Hooke's atom in the absence of a magnetic field is also made.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Phase-field model of alloy solidification far from chemical equilibrium at the solid-liquid interface

We further develop a recently introduced phase-field model of far-from-equilibrium alloy solidification under additive manufacturing conditions [K. Ji et al., Phys. Rev. Lett. 130, 026203 (2023)]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute trapping with a larger interface width, thereby making simulations on experimentally relevant length and timescales computationally feasible. The main developments presented here include testing the robustness of different variational formulations, extending the model to concentrated alloys by incorporating solid and liquid free energies from thermodynamic databases, as illustrated for hypoeutectic Al-Ag alloys with CALPHAD, extending convergence tests as a function of interface width to 3D, and carrying out simulations in both 2D and 3D to examine existing theories of microstructure development. Our results indicate that the simplest variational formulation that interpolates the bulk free-energy density between its solid and liquid forms is the most robust. Remarkably, for hypoeutectic Al-Ag alloys, this formulation yields a high-velocity nonequilibrium phase diagram that is independent of interface width, thereby demonstrating that the framework of enhanced solute diffusivity can be nontrivially extended to concentrated alloys. Other variational formulations have restricted ranges of materials or processing parameters that can be reliably modeled. We use 2D simulations to construct high-velocity microstructure selection maps for dilute Al-Cu alloys. The results validate the important role of latent heat rejection at the interface and extend the limited predictions of linear stability analysis [A. Karma and A. Sarkissian, Phys. Rev. E 47, 513 (1993)] and sharp-interface 1D simulations to fully nonlinear regimes. Furthermore, 3D simulations, carried out using a computationally tractable axisymmetric cellular/dendritic interface shape, demonstrate a good convergence similar to that observed in 2D as a function of interface width. Full 3D simulations, in turn, reveal that the standard theory of absolute stability is a good predictor of the upper critical velocity beyond which steady-state growth becomes unstable, despite the different morphological manifestations of this instability in 2D and 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Do Research Software Engineers and Software Engineering Researchers Speak the Same Language?

Anecdotal evidence suggests that research software engineers (RSEs) and software engineering researchers (SERs) often use different terminologies for similar concepts, creating communication challenges. To better understand these divergences, we have started investigating how software engineering fundamentals from the SER community are interpreted within the RSE community, identifying aligned concepts, knowledge gaps, and areas for potential adaptation. In conclusion, our preliminary findings reveal opportunities for mutual learning and collaboration, and our systematic methodology for terminology mapping provides a foundation for a crowdsourced extension and validation in the future.

Kehrer, Timo [Univ. of Bern (Switzerland)] (ORCID:↗
DOE OSTI2012

Plate-specific gain map correction for the improvement of detective quantum efficiency in computed radiography

Purpose: The purpose of this work is to improve the noise power spectrum (NPS), and thus the detective quantum efficiency (DQE), of computed radiography (CR) images by correcting for spatial gain variations specific to individual imaging plates. CR devices have not traditionally employed gain-map corrections, unlike the case with flat-panel detectors, because of the multiplicity of plates used with each reader. The lack of gain-map correction has limited the DQE(f) at higher exposures with CR. This current work describes a feasible solution to generating plate-specific gain maps. Methods: Ten high-exposure open field images were taken with an RQA5 spectrum, using a sixth generation CR plate suspended in air without a cassette. Image values were converted to exposure, the plates registered using fiducial dots on the plate, the ten images averaged, and then high-pass filtered to remove low frequency contributions from field inhomogeneity. A gain-map was then produced by converting all pixel values in the average into fractions with mean of one. The resultant gain-map of the plate was used to normalize subsequent single images to correct for spatial gain fluctuation. To validate performance, the normalized NPS (NNPS) for all images was calculated both with and without the gain-map correction. Variations in the quality of correction due to exposure levels, beam voltage/spectrum, CR reader used, and registration were investigated. Results: The NNPS with plate-specific gain-map correction showed improvement over the noncorrected case over the range of frequencies from 0.15 to 2.5 mm{sup -1}. At high exposure (40 mR), NNPS was 50%-90% better with gain-map correction than without. A small further improvement in NNPS was seen from carefully registering the gain-map with subsequent images using small fiducial dots, because of slight misregistration during scanning. Further improvement was seen in the NNPS from scaling the gain map about the mean to account for different beam spectra. Conclusions: This study demonstrates that a simple gain-map can be used to correct for the fixed-pattern noise in a given plate and thus improve the DQE of CR imaging. Such a method could easily be implemented by manufacturers because each plate has a unique bar code and the gain-map for all plates associated with a reader could be stored for future retrieval. These experiments indicated that an improvement in NPS (and hence, DQE) is possible, depending on exposure level, over a wide range of frequencies with this technique.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

SU-E-J-194: Dynamic Tumor Tracking End-To-End Testing Using a 4D Thorax Phantom and EBT3 Films

Purpose: To quantify the Vero linac dosimetric accuracy of the tumor dynamic tracking treatment using EBT3 film embedded in a 4D thorax phantom. Methods: A dynamic thorax phantom with tissue equivalent materials and a film insert were used in this study. The thorax phantom was scanned in 4DCT mode with a viscoil embedded in its film insert composed of lung equivalent material. Dynamic tracking planning was performed using the 50% phase CT set with 5 conformal beams at gantry angles of 330, 15, 60, 105 and 150 degrees. Each field is a 3cm by 3cm square centered at viscoil since there was no solid mass target. Total 3 different 1–2cos4 motion profiles were used with varied motion magnitude and cycle frequency. Before treatment plan irradiation, a 4D motion model of the target was established using a series of acquired fluoroscopic images and infrared markers motion positions. During irradiation, fluoroscopic image monitoring viscoil motion was performed to verify model validity. The irradiated films were scanned and the dose maps were compared to the planned Monte Carlo dose distributions. Gamma analyses using 3%–3mm, 2%–3mm, 3%–2mm, 2%–2mm criteria were performed and presented. Results: For each motion pattern, a 4D motion model was built successfully and the target tracking performance was verified with fluoroscopic monitoring of the viscoil motion and its model predicted locations. The film gamma analysis showed the average pass rates among the 3 motion profiles are 98.14%, 96.2%, 91.3% and 85.61% for 3%–3mm, 2%–3mm, 3%–2mm, 2%–2mm criteria. Conclusion: Target dynamic tracking was performed using patient-like breathing patterns in a 4D thorax phantom with EBT3 film insert and a viscoil. There was excellent agreement between acquired and planned dose distributions for all three target motion patterns. This study performed end-to-end testing and verified the treatment accuracy of tumor dynamic tracking.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

Fuel Cell Backup Power Geographical Visualization Map (Fact Sheet)

This NREL Hydrogen and Fuel Cell Technical Highlight describes a time-lapse geographical visualization map of early market use of fuel cells for telecommunications backup power. The map synthesizes data being analyzed by NREL's Technology Validation team for the U.S. Department of Energy (DOE) Fuel Cell Technologies Program with DOE's publicly available annual summaries of electric disturbance events.

08 HYDROGEN↗
DOE OSTI2016

Elemental and lattice-parameter mapping of binary oxide superlattices of (LaNiO 3 ) 4 /(LaMnO 3 ) 2 at atomic resolution

We construct the elemental distribution and lattice strain maps from the measured atomic column positions in a (LaNiO3)(4)/(LaMnO3)(2) superlattice over a large field of view. The correlation between the distribution of B-cations and the lattice parameter in the form of Vegard's law is validated using atomic resolution energy dispersive x-ray spectroscopy (EDS). The maps show negligible Mn intermixing in the LaNiO3 layer, while Ni intermixing in the LaMnO3 layer improves away from the substrate interface to 9.5 atomic% from the 8th period onwards, indicating that the superlattice interfacial sharpness is established as the distance from the substrate increases. The maps allow an observation of the compositional defects of the B-sites, which is not possible by Z-contrast alone. Thus, this study demonstrates a promising approach for atomic scale correlative study of lattice strain and composition, and a method for the calibration of atomic resolution EDS maps.

composition↗
DOE OSTI2022

Mapping structural heterogeneity at the nanoscale with scanning nano-structure electron microscopy (SNEM)

Here, in this work, we explore the use of scanning electron diffraction (also known as 4D-STEM) coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order (structure and chemistry) as a function of position in a complex multicomponent system, a hot rolled, Ni-encapsulated, Zr 65 Cu 17.5 Ni 10 Al 7.5 bulk metallic glass (BMG), with a spatial resolution of 3 nm. We show that it is possible to gain insight into the chemistry and chemical clustering/ordering tendency in different regions of the sample, including in the vicinity of nano-scale crystallites that are identified from virtual dark field images and in heavily deformed regions at the edge of the BMG. In addition to simpler analysis, unsupervised machine learning was used to extract partial PDFs from the material, modeled as a quasi-binary alloy, and map them in space. These maps allowed key insights not only into the local average composition, as validated by EELS, but also a unique insight into chemical short-range ordering tendencies in different regions of the sample during formation. The experiments are straightforward and rapid and, unlike spectroscopic measurements, don’t require energy filters on the instrument. We spatially map different quantities of interest (QoI’s), defined as scalars that can be computed directly from positions and widths of ePDF peaks or parameters refined from fits to the patterns. We developed a flexible and rapid data reduction and analysis software framework that allows experimenters to rapidly explore images of the sample on the basis of different QoI’s. The power and flexibility of this approach are explored and described in detail. Because of the fact that we are getting spatially resolved images of the nanoscale structure obtained from ePDFs we call this approach scanning nano-structure electron microscopy (SNEM), and we believe that it will be powerful and useful extension of current 4D-STEM methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coarse-Grained Simulations for the Characterization and Optimization of Hybrid Protein–DNA Nanostructures

We present here the combination of experimental and computational modeling tools for the design and characterization of protein–DNA hybrid nanostructures. Our work incorporates several features in the design of these nanostructures: (1) modeling of the protein–DNA linker identity and length; (2) optimizing the design of protein–DNA cages to account for mechanical stresses; (3) probing the incorporation efficiency of protein–DNA conjugates into DNA nanostructures. The modeling tools were experimentally validated using structural characterization methods like cryo-TEM and AFM. Our method can be used for fitting low-resolution electron density maps when structural insights cannot be deciphered from experiments, as well as enable in-silico validation of nanostructured systems before their experimental realization. Finally, these tools will facilitate the design of complex hybrid protein–DNA nanostructures that seamlessly integrate the two different biomolecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Model Calibration vs. Physics-guided Coverage Mapping: Case Study - Pressure Drop Calculations

This work deals with a fundamental question in model validation: given a body of available experiments and an envisaged domain of nuclear reactor operating conditions (referred to as the reactor application), how can one develop a quantitative approach that measures the portion of the prior uncertainties of the reactor application that is covered by the available experiments? Coverage here means that the uncertainties of the reactor application are originating from and behaving in exactly the same way as those observed at the experimental conditions. This approach is valuable as it provides a scientifically defendable criterion by which experimentally measured biases can be credibly extrapolated (i.e., mapped) to biases for the reactor applications. This work focuses on the application of a new methodology, referred to as physics-guided coverage mapping (PCM), to the estimation of hydraulic pressure losses in reactor pipes. PCM provides a generic, calibration-free approach to the mapping of experimental biases by relying on high fidelity physics simulation and information theoretic measure how much of the application domain is covered by the experiments. The idea is to employ the physics models to establish a joint probability distribution that relates the application and the available body of experiments. An information-theoretic measure, referred to as the mutual information, is used to calculate a quantitative metric that measures the inter-dependence between the application and the experiment. A virtual experiment is employed to demonstrate the application of PCM, wherein the pressure drop is calculated for both the experiment and the application using two different flow conditions, i.e., laminar and turbulent, and the experimental values are simulated. All parameters introducing uncertainties, such as geometry, friction factor formulas and their associated parameters are also incorporated. The results obtained with PCM are compared to a conventional calibration-based approach. This work show that the proposed approach can circumvent a number of challenges that face calibration-based methods, such as nonlinearity, ill-posedness and error compensation in high dimensional models with many parameters. This work focus primarily in this summary on parameter uncertainties and how they can be treated using PCM. In a separate summary, discuss performance of PCM under the presence of modeling uncertainties. This simple study has shown that calibration techniques for very simple situations cannot correctly scale the measurements from the experimental to the application domain. It is our view that is occurs primarily due the phenomenon of error compensation where on artificially changes the value of selected parameters to account for all sources of uncertainties. The situation gets more complicated when one calibrates multiple parameters where now the problem could potentially have an infinite number of ways by which the errors can be compensated. (authors)

42 ENGINEERING↗
DOE OSTI2019

Machine-Learning-Based Predictive Modeling of Glass Transition Temperatures: A Case of Polyhydroxyalkanoate Homopolymers and Copolymers

Polyhydroxyalkanoate-based polymers—being ecofriendly, biosynthesizable, and economically viable and possessing a broad range of tunable properties—are currently being actively pursued as promising alternatives for petroleum-based plastics. The vast chemical complexity accessible within this class of polymers gives rise to challenges in the rational discovery of novel polymer chemistries for specific applications. Here, the burgeoning field of polymer informatics addresses this challenge via providing tools and strategies for accelerated property prediction and materials design via surrogate machine-learning models built on reliable past data. In this contribution, we use glass transition temperature T g as an example target property to demonstrate promise of the data-enabled route to accelerated learning of accurate structure–property mappings in PHA-based polymers. Our analysis uses a data set of experimentally measured T g values, polymer molecular weights, and a polydispersity index for PHA-based homo- and copolymers that was carefully assembled from the literature. A fingerprinting scheme that captures key properties based on topology, shape, and charge/polarity of specific chemical units or motifs forming the polymer backbone was devised to numerically represent the polymers. A validated statistical learning model is then developed to allow for a mapping of the polymer fingerprints onto the property space in a physically meaningful and reliable manner. Once developed, the model can not only rapidly predict the property of new PHA polymers but also provide uncertainties underlying the predictions. The model is further combined with an evolutionary-algorithm-based search strategy to efficiently identify multicomponent polymer compositions with a prespecified T g . While the present contribution is focused specifically on T g , the surrogate model development approach put forward here is general and can, in principle, be extended to a range of other properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On the completeness of contraction map proof method for holographic entropy inequalities

The contraction map proof method is the commonly used method to prove holographic entropy inequalities. Existence of a contraction map corresponding to a holographic entropy inequality is a sufficient condition for its validity. But is it also necessary? In this note, we answer that question in affirmative for all linear holographic entropy inequalities with rational coefficients. We show that the pre-image of a non-contraction map is not a hypercube, but a proper cubical subgraph, and show that this manifests as alterations to the geodesic structure in the bulk, which leads to the violation of inequalities by holographic geometries obeying the RT formula.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A cloud-free MODIS snow cover dataset for the contiguous United States from 2000 to 2017

This article presents a cloud-free snow cover dataset with a daily temporal resolution and 0.05° spatial resolution from March 2000 to February 2017 over the contiguous United States (CONUS). The dataset was developed by completely removing clouds from the original NASA’s Moderate Resolution Imaging Spectroradiometer (MODIS) Snow Cover Area product (MOD10C1) through a series of spatiotemporal filters followed by the Variational Interpolation (VI) algorithm; the filters and VI algorithm were evaluated using bootstrapping test. The dataset was validated over the period with the Landsat 7 ETM+ snow cover maps in the Seattle, Minneapolis, Rocky Mountains, and Sierra Nevada regions. The resulting cloud-free snow cover captured accurately dynamic changes of snow throughout the period in terms of Probability of Detection (POD) and False Alarm Ratio (FAR) with average values of 0.955 and 0.179 for POD and FAR, respectively. The dataset provides continuous inputs of snow cover area for hydrologic studies for almost two decades. The VI algorithm can be applied in other regions given that a proper validation can be performed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Southern Hemisphere Polar Infrared Radiation Experiment (SHIRE) Field Campaign Report

An extended-range atmospheric emitted radiance interferometer (AERI) instrument to be deployed to Scott Base (78 S, 166 E) in McMurdo Sound, Antarctica for the purpose of synergizing with the National Aeronautics and Space Administration (NASA) Polar Radiant Energy in the Far-InfraRed Experiment (PREFIRE) satellite mission (https://prefire.ssec.wisc.edu/), examining the closure of atmospheric thermal emission, and providing validation for PREFIRE. The PREFIRE mission is the first satellite mission to map Earth’s spectrally resolved thermal emission, from 5 to 50 microns, over seasonal to annual timescales. These new observations represent the beginning of an intensive examination of the nature of thermal emission from Earth (emission from both the surface and atmosphere). A primary requirement of the PREFIRE mission is to provide validation of the retrieved variables. Numerous field sites in the Arctic (such as the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) North Slope of Alaska observatory and Summit Station, Greenland) have existing instrumentation to facilitate validation, leaving an observational gap in Antarctica. Through SHIRE, we propose to establish a temporary, intensive measurement site in Antarctica to ensure that both poles are suitably represented, and benefit from this state-of-the art science. This will also allow Arctic and Antarctic atmospheric radiative states to be compared and contrasted. For SHIRE specifically, we also propose further objectives to examine the spectrally resolved thermal radiative closure of the polar atmosphere and the historical changes in Antarctic radiative forcing, using previous Antarctic field campaigns, such as the ARM West Antarctic Radiation Experiment (AWARE).

54 ENVIRONMENTAL SCIENCES↗