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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Optimizing radiotherapy protocols using computer automata to model tumour cell death as a function of oxygen diffusion processes

The concept of hypofractionation is gaining momentum in radiation oncology centres, enabled by recent advances in radiotherapy apparatus. The gain of efficacy of this innovative treatment must be defined. We present a computer model based on translational murine data for in silico testing and optimization of various radiotherapy protocols with respect to tumour resistance and the microenvironment heterogeneity. This model combines automata approaches with image processing algorithms to simulate the cellular response of tumours exposed to ionizing radiation, modelling the alteration of oxygen permeabilization in blood vessels against repeated doses, and introducing mitotic catastrophe (as opposed to arbitrary delayed cell-death) as a means of modelling radiation-induced cell death. Published data describing cell death in vitro as well as tumour oxygenation in vivo are used to inform parameters. Our model is validated by comparing simulations to in vivo data obtained from the radiation treatment of mice transplanted with human prostate tumours. We then predict the efficacy of untested hypofractionation protocols, hypothesizing that tumour control can be optimized by adjusting daily radiation dosage as a function of the degree of hypoxia in the tumour environment. Further biological refinement of this tool will permit the rapid development of more sophisticated strategies for radiotherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Radiation image reconstruction and uncertainty quantification using a Gaussian process prior

We propose a complete framework for Bayesian image reconstruction and uncertainty quantification based on a Gaussian process prior (GPP) to overcome limitations of maximum likelihood expectation maximization (ML-EM) image reconstruction algorithm. The prior distribution is constructed with a zero-mean Gaussian process (GP) with a choice of a covariance function, and a link function is used to map the Gaussian process to an image. Unlike many other maximum a posteriori approaches, our method offers highly interpretable hyperparamters that are selected automatically with the empirical Bayes method. Furthermore, the GP covariance function can be modified to incorporate a priori structural priors, enabling multi-modality imaging or contextual data fusion. Lastly, we illustrate that our approach lends itself to Bayesian uncertainty quantification techniques, such as the preconditioned Crank–Nicolson method and the Laplace approximation. The proposed framework is general and can be employed in most radiation image reconstruction problems, and we demonstrate it with simulated free-moving single detector radiation source imaging scenarios. We compare the reconstruction results from GPP and ML-EM, and show that the proposed method can significantly improve the image quality over ML-EM, all the while providing greater understanding of the source distribution via the uncertainty quantification capability. Furthermore, significant improvement of the image quality by incorporating a structural prior is illustrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Sparse signal reconstruction from polychromatic X-ray CT measurements via mass attenuation discretization

We propose a method for reconstructing sparse images from polychromatic x-ray computed tomography (ct) measurements via mass attenuation coefficient discretization. The material of the inspected object and the incident spectrum are assumed to be unknown. We rewrite the Lambert-Beer’s law in terms of integral expressions of mass attenuation and discretize the resulting integrals. We then present a penalized constrained least-squares optimization approach for reconstructing the underlying object from log-domain measurements, where an active set approach is employed to estimate incident energy density parameters and the nonnegativity and sparsity of the image density map are imposed using negative-energy and smooth ℓ{sub 1}-norm penalty terms. We propose a two-step scheme for refining the mass attenuation discretization grid by using higher sampling rate over the range with higher photon energy, and eliminating the discretization points that have little effect on accuracy of the forward projection model. This refinement allows us to successfully handle the characteristic lines (Dirac impulses) in the incident energy density spectrum. We compare the proposed method with the standard filtered backprojection, which ignores the polychromatic nature of the measurements and sparsity of the image density map. Numerical simulations using both realistic simulated and real x-ray ct data are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Water adsorption on the LaMnO3 surface

Studying the adsorption of water on the metallic LaMnO3 surface can provide insight into this complicated surface-adsorbate interaction. Using density functional theory, we investigated the adsorption of a water monomer, dimer, trimer, and a monolayer on the surface. The electronic structure of ground state configurations is explored using analysis of density of states, charge density, and crystal orbital overlap populations. We found that the interaction between the surface and water molecules is stronger than hydrogen bonding between molecules, which facilitates wetting of the surface. Adsorbed water molecules form very strong hydrogen bonds, with substantially shifted OH stretch modes. For the monolayer of adsorbed water, a hint of a bilayer is observed with a height separation of only 0.2 A˚. However, simulated scanning tunneling microscopy images and vibrational spectra suggest a significant difference between the two layers due to intermolecular bonding and interaction with the substrate.

Billman, Chris R.↗
DOE OSTI2022

Quantitative assessment of fitting errors associated with streak camera noise in Thomson scattering data analysis

Thomson scattering measurements in high energy density experiments are often recorded using optical streak cameras. In the low-signal regime, noise introduced by the streak camera can become an important and sometimes the dominant source of measurement uncertainty. In this paper, we present a formal method of accounting for the presence of streak camera noise in our measurements. We present a phenomenological description of the noise generation mechanisms and present a statistical model that may be used to construct the covariance matrix associated with a given measurement. This model is benchmarked against simulations of streak camera images. We demonstrate how this covariance may then be used to weight fitting of the data and provide quantitative assessments of the uncertainty in the fitting parameters determined by the best fit to the data and build confidence in the ability to make statistically significant measurements in the low-signal regime, where spatial correlations in the noise become apparent. These methods will have general applicability to other measurements made using optical streak cameras.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Imaging local electric fields produced upon synchrotron X-ray exposure

Electron-hole separation following hard X-ray absorption during diffraction analysis of soft materials under cryogenic conditions produces substantial local electric fields visualizable by second harmonic generation (SHG) microscopy. Monte Carlo simulations of X-ray photoelectron trajectories suggest the formation of substantial local electric fields in the regions adjacent to those exposed to X-rays, indicating a possible electric-field-induced SHG (EFISH) mechanism for generating the observed signal. In studies of amorphous vitreous solvents, analysis of the SHG spatial profiles following X-ray microbeam exposure was consistent with an EFISH mechanism. Within protein crystals, exposure to 12-keV (1.033-angstrom) X-rays resulted in increased SHG in the region extending similar to 3 mu m beyond the borders of the X-ray beam. Moderate X-ray exposures typical of those used for crystal centering by raster scanning through an X-ray beam were sufficient to produce static electric fields easily detectable by SHG. The X-ray-induced SHG activity was observed with no measurable loss for longer than 2 wk while maintained under cryogenic conditions, but disappeared if annealed to room temperature for a few seconds. These results provide direct experimental observables capable of validating simulations of X-ray-induced damage within soft materials. In addition, X-ray-induced local fields may potentially impact diffraction resolution through localized piezoelectric distortions of the lattice.

Dettmar, Christopher M.↗
DOE OSTI2020

Elongation factor-Tu can repetitively engage aminoacyl-tRNA within the ribosome during the proofreading stage of tRNA selection

The substrate for ribosomes actively engaged in protein synthesis is a ternary complex of elongation factor Tu (EF-Tu), aminoacyl-tRNA (aa-tRNA), and GTP. EF-Tu plays a critical role in mRNA decoding by increasing the rate and fidelity of aa-tRNA selection at each mRNA codon. Here, using three-color single-molecule fluorescence resonance energy transfer imaging and molecular dynamics simulations, we examine the timing and role of conformational events that mediate the release of aa-tRNA from EF-Tu and EF-Tu from the ribosome after GTP hydrolysis. Our investigations reveal that conformational changes in EF-Tu coordinate the rate-limiting passage of aa-tRNA through the accommodation corridor en route to the peptidyl transferase center of the large ribosomal subunit. Experiments using distinct inhibitors of the accommodation process further show that aa-tRNA must at least partially transit the accommodation corridor for EF-Tu∙GDP to release. aa-tRNAs failing to undergo peptide bond formation at the end of accommodation corridor passage after EF-Tu release can be reengaged by EF-Tu∙GTP from solution, coupled to GTP hydrolysis. These observations suggest that additional rounds of ternary complex formation can occur on the ribosome during proofreading, particularly when peptide bond formation is slow, which may serve to increase both the rate and fidelity of protein synthesis at the expense of GTP hydrolysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Mechanical design of the highly porous cuttlebone: A bioceramic hard buoyancy tank for cuttlefish

Cuttlefish, a unique group of marine mollusks, produces an internal biomineralized shell, known as cuttlebone, which is an ultra-lightweight cellular structure (porosity, ~93 vol%) used as the animal’s hard buoyancy tank. Although cuttlebone is primarily composed of a brittle mineral, aragonite, the structure is highly damage tolerant and can withstand water pressure of about 20 atmospheres (atm) for the species Sepia officinalis . Currently, our knowledge on the structural origins for cuttlebone’s remarkable mechanical performance is limited. Combining quantitative three-dimensional (3D) structural characterization, four-dimensional (4D) mechanical analysis, digital image correlation, and parametric simulations, here we reveal that the characteristic chambered “wall–septa” microstructure of cuttlebone, drastically distinct from other natural or engineering cellular solids, allows for simultaneous high specific stiffness (8.4 MN∙m/kg) and energy absorption (4.4 kJ/kg) upon loading. We demonstrate that the vertical walls in the chambered cuttlebone microstructure have evolved an optimal waviness gradient, which leads to compression-dominant deformation and asymmetric wall fracture, accomplishing both high stiffness and high energy absorption. Moreover, the distribution of walls is found to reduce stress concentrations within the horizontal septa, facilitating a larger chamber crushing stress and a more significant densification. Overall, the design strategies revealed here can provide important lessons for the development of low-density, stiff, and damage-tolerant cellular ceramics.

42 ENGINEERING↗
DOE OSTI2023

Unveiling the complexity of nanodiamond structures

Understanding nanodiamond structures is of great scientific and practical interest. It has been a long-standing challenge to unravel the complexity underlying nanodiamond structures and to resolve the controversies surrounding their polymorphic forms. Here, we use transmission electron microscopy with high-resolution imaging, electron diffraction, multislice simulations, and other supplementary techniques to study the impacts of small sizes and defects on cubic diamond nanostructures. The experimental results show that common cubic diamond nanoparticles display the (200) forbidden reflections in their electron diffraction patterns, which makes them indistinguishable from new diamond (n-diamond). The multislice simulations demonstrate that cubic nanodiamonds smaller than 5 nm can present the d -spacing at 1.78 Å corresponding to the (200) forbidden reflections, and the relative intensity of these reflections increases as the particle size decreases. Our simulation results also reveal that defects, such as surface distortions, internal dislocations, and grain boundaries can also make the (200) forbidden reflections visible. These findings provide valuable insights into the diamond structural complexity at nanoscale, the impact of defects on nanodiamond structures, and the discovery of novel diamond structures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

SURVEY SIMULATIONS OF A NEW NEAR-EARTH ASTEROID DETECTION SYSTEM

We have carried out simulations to predict the performance of a new space-based telescopic survey operating at thermal infrared wavelengths that seeks to discover and characterize a large fraction of the potentially hazardous near-Earth asteroid (NEA) population. Two potential architectures for the survey were considered: one located at the Earth–Sun L1 Lagrange point, and one in a Venus-trailing orbit. A sample cadence was formulated and tested, allowing for the self-follow-up necessary for objects discovered in the daytime sky on Earth. Synthetic populations of NEAs with sizes as small as 140 m in effective spherical diameter were simulated using recent determinations of their physical and orbital properties. Estimates of the instrumental sensitivity, integration times, and slew speeds were included for both architectures assuming the properties of newly developed large-format 10 μm HgCdTe detector arrays capable of operating at ∼35 K. Our simulation included the creation of a preliminary version of a moving object processing pipeline suitable for operating on the trial cadence. We tested this pipeline on a simulated sky populated with astrophysical sources such as stars and galaxies extrapolated from Spitzer Space Telescope and Wide-field Infrared Explorer data, the catalog of known minor planets (including Main Belt asteroids, comets, Jovian Trojans, planets, etc.), and the synthetic NEA model. Trial orbits were computed for simulated position-time pairs extracted from the synthetic surveys to verify that the tested cadence would result in orbits suitable for recovering objects at a later time. Our results indicate that the Earth–Sun L1 and Venus-trailing surveys achieve similar levels of integral completeness for potentially hazardous asteroids larger than 140 m; placing the telescope in an interior orbit does not yield an improvement in discovery rates. This work serves as a necessary first step for the detailed planning of a next-generation NEA survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

CORONAL MASS EJECTION RECONSTRUCTION FROM THREE VIEWPOINTS VIA SIMULATION MORPHING. I. THEORY AND EXAMPLES

The problem of reconstructing the three-dimensional (3D) density distribution of a coronal mass ejection (CME) from three simultaneous coronagraph observations is timely in that the COR1 and COR2 coronagraphs on the dual-spacecraft STEREO mission complement the LASCO coronagraphs on the SOHO satellite and the Mk4 on Mauna Loa. While the separation angle between the STEREO spacecraft and the Earth depends on the time since the launch in 2006, the reconstruction problem is always severely underinformed. So far, all 3D reconstruction efforts have made use of relatively simple parameterized models in order to determine the 3D structure of the CME. Such approaches do not utilize the power of 3D MHD simulation to inform the reconstruction. This paper considers the situation in which a specific CME event observed in coronagraphs from three viewpoints is later simulated by solving MHD equations. The reconstruction is then subjected to an invertible morphological operator chosen so that morphed MHD simulation is most consistent with the three-viewpoint coronagraph data. The morphological operations are explained mathematically and synthetic examples are given. The practical application to reconstructing CMEs from STEREO and SOHO data is discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

CHARA/MIRC observations of two M supergiants in Perseus OB1: Temperature, bayesian modeling, and compressed sensing imaging

Two red supergiants (RSGs) of the Per OB1 association, RS Per and T Per, have been observed in the H band using the Michigan Infra-Red Combiner (MIRC) instrument at the CHARA array. The data show clear evidence of a departure from circular symmetry. We present here new techniques specially developed to analyze such cases, based on state-of-the-art statistical frameworks. The stellar surfaces are first modeled as limb-darkened disks based on SATLAS models that fit both MIRC interferometric data and publicly available spectrophotometric data. Bayesian model selection is then used to determine the most probable number of spots. The effective surface temperatures are also determined and give further support to the recently derived hotter temperature scales of RSGs. The stellar surfaces are reconstructed by our model-independent imaging code SQUEEZE, making use of its novel regularizer based on Compressed Sensing theory. We find excellent agreement between the model-selection results and the reconstructions. Our results provide evidence for the presence of near-infrared spots representing about 3%-5% of the stellar flux.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Wire, hybrid, and laser-cut X-pinches as Talbot–Lau backlighters for electron density diagnostics

Talbot–Lau x-ray deflectometry (TXD) enables refraction-based imaging for high-energy-density physics experiments, and thus, it has been studied and developed with the goal of diagnosing plasmas relevant to inertial confinement and magnetic liner inertial fusion. X-pinches, known for reliably generating fast (~1 ns), small (~1 µm) x-ray sources, were driven on the compact current driver generator for ablation structure and implosion studies (~200 kA, 150 ns) as a potential backlighter source for TXD. Considering that different X-pinch configurations have characteristic advantages and drawbacks as x-ray generating loads, three distinct copper X-pinch configurations were studied: the wire X-pinch, the hybrid X-pinch, and the laser-cut X-pinch. Furthermore, the Cu K-shell emission from each configuration was characterized and analyzed regarding the specific backlighter requirements for an 8 keV TXD system: spatial and temporal resolution, number of sources, time of emission, spectrum, and reproducibility. Recommendations for future experimental improvements and applications are presented. The electron density of static objects was retrieved from Moiré images obtained through TXD. This allowed to calculate the mass density of static samples within 4% of the expected value for laser-cut X-pinches, which were found to be the optimal X-pinch configuration for TXD due to their high reproducibility, small source size (≤5 µm), short duration (~1 ns), and up to 106 W peak power near 8 keV photon energy. Plasma loads were imaged through TXD for the first-time using laser-cut X-pinch backlighting. Experimental images were compared with simulations from the x-ray wave-front propagation code, demonstrating that TXD can be a powerful x-ray refraction-based diagnostic for dense Z-pinch loads. Future plans for Talbot–Lau interferometry diagnostics in the pulsed-power environment are described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

SkyFACT: high-dimensional modeling of gamma-ray emission with adaptive templates and penalized likelihoods

We present SkyFACT (Sky Factorization with Adaptive Constrained Templates), a new approach for studying, modeling and decomposing diffuse gamma-ray emission. Like most previous analyses, the approach relies on predictions from cosmic-ray propagation codes like GALPROP and DRAGON. However, in contrast to previous approaches, we account for the fact that models are not perfect and allow for a very large number (∼> 10{sup 5}) of nuisance parameters to parameterize these imperfections. We combine methods of image reconstruction and adaptive spatio-spectral template regression in one coherent hybrid approach. To this end, we use penalized Poisson likelihood regression, with regularization functions that are motivated by the maximum entropy method. We introduce methods to efficiently handle the high dimensionality of the convex optimization problem as well as the associated semi-sparse covariance matrix, using the L-BFGS-B algorithm and Cholesky factorization. We test the method both on synthetic data as well as on gamma-ray emission from the inner Galaxy, |ℓ|<90{sup o} and | b |<20{sup o}, as observed by the Fermi Large Area Telescope. We finally define a simple reference model that removes most of the residual emission from the inner Galaxy, based on conventional diffuse emission components as well as components for the Fermi bubbles, the Fermi Galactic center excess, and extended sources along the Galactic disk. Variants of this reference model can serve as basis for future studies of diffuse emission in and outside the Galactic disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

On determination of charge transfer efficiency of thick, fully depleted CCDs with 55 Fe x-rays

Charge transfer efficiency (CTE) is one of the most important CCD characteristics. Our paper examines ways to optimize the algorithms used to analyze 55 Fe x-ray data on the CCDs, as well as explores new types of observables for CTE determination that can be used for testing LSST CCDs. Furthermore, the observables are modeled employing simple Monte Carlo simulations to determine how the charge diffusion in thick, fully depleted silicon affects the measurement. The data is compared to the simulations for one of the observables, integral flux of the x-ray hit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CLASH: THE ENHANCED LENSING EFFICIENCY OF THE HIGHLY ELONGATED MERGING CLUSTER MACS J0416.1-2403

We perform a strong lensing analysis of the merging galaxy cluster MACS J0416.1-2403 (M0416; z = 0.42) in recent CLASH/HST observations. We identify 70 new multiple images and candidates of 23 background sources in the range 0.7 {approx}< z{sub phot} {approx}< 6.14 including two probable high-redshift dropouts, revealing a highly elongated lens with axis ratio {approx_equal}5:1, and a major axis of {approx}100'' (z{sub s} {approx} 2). Compared to other well-studied clusters, M0416 shows an enhanced lensing efficiency. Although the critical area is not particularly large ({approx_equal} 0.6 {open_square}'; z{sub s} {approx} 2), the number of multiple images, per critical area, is anomalously high. We calculate that the observed elongation boosts the number of multiple images, per critical area, by a factor of {approx}2.5 Multiplication-Sign , due to the increased ratio of the caustic area relative to the critical area. Additionally, we find that the observed separation between the two main mass components enlarges the critical area by a factor of {approx}2. These geometrical effects can account for the high number (density) of multiple images observed. We find in numerical simulations that only {approx}4% of the clusters (with M{sub vir} {>=} 6 Multiplication-Sign 10{sup 14} h {sup -1} M{sub Sun }) exhibit critical curves as elongated as in M0416.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Understanding palladium–tellurium cluster formation on WTe2: From a kinetically hindered distribution to thermodynamically controlled monodispersity

Abstract A fundamental understanding of the transition metal dichalcogenide (TMDC)–metal interface is critical for their utilization in a broad range of applications. We investigate how the deposition of palladium (Pd), as a model metal, on WTe2(001), leads to the assembly of Pd into clusters and nanoparticles. Using X-ray photoemission spectroscopy, scanning tunneling microscopy imaging, and ab initio simulations, we find that Pd nucleation is driven by the interaction with and the availability of mobile excess tellurium (Te) leading to the formation of Pd-Te clusters at room temperature. Surprisingly, the nucleation of Pd-Te clusters is not affected by intrinsic surface defects, even at elevated temperatures. Upon annealing, the Pd-Te nanoclusters adopt an identical nanostructure and are stable up to ∼523 K. Density functional theory calculations provide a foundation for our understanding of the mobility of Pd and Te atoms, preferential nucleation of Pd-Te clusters, and the origin of their annealing-induced monodispersity. These results highlight the role the excess chalcogenide atoms may play in the metal deposition process. More broadly, the discoveries of synthetic pathways yielding thermally robust monodispersed nanostructures on TMDCs are critical to the manufacturing of novel quantum and microelectronics devices and catalytically active nano-alloy centers.

36 MATERIALS SCIENCE↗