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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 OSTI2018

Electron Energy Conversion to EUV Radiation in the K{sub α} Line of Be in the “Shooting Through” Geometry

A model is presented and the interaction of accelerated electrons with atoms in a thin film “shooting through” Be target is theoretically described. The algorithm is based on the Monte Carlo simulation of the electron motion in the target accompanied by energy losses in elastic and inelastic interactions. The conversion of the electron energy to the radiation energy in the 11.4-nm K{sub α} line of Be and the emission spectrum are calculated. The maximum conversion efficiency to the solid angle 4π CE = 3.0 × 10{sup –4} is achieved for the electron energy E{sub e} = 2.0 keV and a 40-nm-thick freely suspended beryllium film. 200-nm and 400-nm-thick films were experimentally investigated. The maximum conversion efficiency to the solid angle 4π for a 200‑nm-thick film and the electron energy E{sub e} = 2.75 keV was CE{sub exp} = 9.2 × 10{sup –5}, whereas the calculated value was CE{sub calc} = 2.5 × 10{sup –4}. The observed discrepancy between the theory and experiment is explained in the paper.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Constraining the $\overline{K}$N coupled channel dynamics using femtoscopic correlations at the LHC

The interaction of K – with protons is characterised by the presence of several coupled channels, systems like $\overline{K}$ 0 n and πΣ with a similar mass and the same quantum numbers as the K – p state. The strengths of these couplings to the K – p system are of crucial importance for the understanding of the nature of the Λ(1405) resonance and of the attractive K – p strong interaction. In this article, we present measurements of the K – p correlation functions in relative momentum space obtained in pp collisions at $\sqrt{s}$=13 Te, in p–Pb collisions at $\sqrt{s_{NN}}$= 5.02 Te, and (semi)peripheral Pb–Pb collisions at $\sqrt{s_{NN}}$= 5.02 Te. The emitting source size, composed of a core radius anchored to the K + p correlation and of a resonance halo specific to each particle pair, varies between 1 and 2 fm in these collision systems. The strength and the effects of the $\overline{K}$ 0 n and πΣ inelastic channels on the measured K – p correlation function are investigated in the different colliding systems by comparing the data with state-of-the-art models of chiral potentials. A novel approach to determine the conversion weights ω, necessary to quantify the amount of produced inelastic channels in the correlation function, is presented. In this method, particle yields are estimated from thermal model predictions, and their kinematic distribution from blast-wave fits to measured data. The comparison of chiral potentials to the measured K – p interaction indicates that, while the πΣ –K – p dynamics is well reproduced by the model, the coupling to the $\overline{K}$ 0 n channel in the model is currently underestimated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Saccharide analysis of onion outer epidermal walls

Abstract Background Epidermal cell walls have special structural and biological roles in the life of the plant. Typically they are multi-ply structures encrusted with waxes and cutin which protect the plant from dehydration and pathogen attack. These characteristics may also reduce chemical and enzymatic deconstruction of the wall for sugar analysis and conversion to biofuels. We have assessed the saccharide composition of the outer epidermal wall of onion scales with different analytical methods. This wall is a particularly useful model for cell wall imaging and mechanics. Results Epidermal walls were depolymerized by acidic methanolysis combined with 2M trifluoracetic acid hydrolysis and the resultant sugars were analyzed by high-performance anion-exchange chromatography with pulsed amperometric detection (HPAEC-PAD). Total sugar yields based on wall dry weight were low (53%). Removal of waxes with chloroform increased the sugar yields to 73% and enzymatic digestion did not improve these yields. Analysis by gas chromatography/mass spectrometry (GC/MS) of per- O -trimethylsilyl (TMS) derivatives of the sugar methyl glycosides produced by acidic methanolysis gave a high yield for galacturonic acid (GalA) but glucose (Glc) was severely reduced. In a complementary fashion, GC/MS analysis of methyl alditols produced by permethylation gave substantial yields for glucose and other neutral sugars, but GalA was severely reduced. Analysis of the walls by 13 C solid-state NMR confirmed and extended these results and revealed 15% lipid content after chloroform extraction (potentially cutin and unextractable waxes). Conclusions Although exact values vary with the analytical method, our best estimate is that polysaccharide in the outer epidermal wall of onion scales is comprised of homogalacturonan (~ 50%), cellulose (~ 20%), galactan (~ 10%), xyloglucan (~ 10%) and smaller amounts of other polysaccharides. Low yields of specific monosaccharides by some methods may be exaggerated in epidermal walls impregnated with waxes and cutin and call for cautious interpretation of the results.

09 BIOMASS FUELS↗
DOE OSTI2022

From Qualitative to Quantitative AOP: A Case Study of Neurodegeneration

Adverse outcome pathways (AOPs) include a sequence of events that connect a molecular-level initiating event with an adverse outcome at the cellular level for human health endpoints, or at the population level for ecological endpoints. When there is enough quantitative understanding of the relationships between key events in an AOP, a mathematical model may be developed to connect key events in a quantitative AOP (qAOP). Ideally, a qAOP will reduce the time and resources spent for chemical toxicity testing and risk assessment and enable the extrapolation of data collected at the molecular-level by in vitro assays, for example, to predict whether an adverse outcome may occur. Here, we review AOPs in the AOPWiki, an AOP repository, to determine best practices that would facilitate conversion from AOP to qAOP. Then, focusing on a particular case study, acetylcholinesterase inhibition leading to neurodegeneration, we describe specific methods and challenges. Examples of challenges include the availability and collection of quantitative data amenable to model development, the lack of studies that measure multiple key events, and model accessibility or transferability across platforms. We conclude with recommendations for improving key event and key event relationship descriptions in the AOPWiki that facilitate the transition of qualitative AOPs to qAOPs.

Sinitsyn, Dennis↗
DOE OSTI2024

Stochastic Averaging of Radiative Transfer Coefficients for Relativistic Electrons

Abstract Synchrotron emissivities, absorptivities, and Faraday rotation and conversion coefficients are needed in modeling a variety of astrophysical sources, including Event Horizon Telescope (EHT) sources. We develop a method for estimating transfer coefficients that exploits their linear dependence on the electron distribution function, decomposing the distribution function into a sum of parts each of whose emissivity can be calculated easily. We refer to this procedure as stochastic averaging and apply it in two contexts. First, we use it to estimate the emissivity of an isotropicκdistribution function with a high-energy cutoff. The resulting coefficients can be evaluated efficiently enough to be used directly in ray-tracing calculations, and we provide an example calculation. Second, we use stochastic averaging to assess the effect of subgrid turbulence on the volume-averaged emissivity and along the way provide a prescription for a turbulent emissivity. We find that for parameters appropriate to EHT sources turbulence reduces the emissivity slightly. In the infrared, turbulence can dramatically increase the emissivity.

Astronomy & Astrophysics↗
DOE OSTI2021

Isolated oleaginous yeast

Some aspects provide engineered microbes for oil production. Methods for microbe engineering and for use of engineered microbes are also provided herein. Such engineered microbes exhibit greatly enhanced conversion yields and TAG synthesis and storage properties.

Stephanopoulos, Gregory↗
DOE OSTI2020

Drying Spent Magnox Fuel for Interim Dry Storage

Spent Magnox fuel is usually stored under water for shielding and cooling following use in-reactor, but the storage water can react with Magnox clad fuel and cause corrosion and forms a sludge which generates a secondary waste product. One option to prevent unwanted corrosion and avoid expensive waste management is to dry the wet fuel. This project aims to test a drying process which will convert wet and corroded Magnox fuel to a stable form to demonstrate viability for conversion from wet to dry storage. Samples of corroded Magnox supplied by National Nuclear Laboratory. Corrosion product retrieved by various methods including dry scraping, ultrasonic treatment to form sludge and sludge drying to isolate suspension. TGA undertaken on Sample 1 and Sample 2, with brucite and hydromagnesite for comparison. Both samples showed ∼10% mass loss up to 250 deg. C attributable to water held in sample. Mass loss from dehydroxylation which liberates further water in both samples. TGA data plotted alongside chemically pure brucite and hydromagnesite shows expected similarities/differences between Sample 1(mostly brucite) and Sample 2 (brucite/hydromagnesite mixture). Following treatment, dried samples observed to slowly gain mass in ambient conditions. Presumed to be hygroscopic absorption of air water vapour as effect is reversible, with similar effect observed for hydromagnesite and brucite. Etched Magnox vacuum dried for 3.5 h at 90 deg. C to test for reaction with residual water - some discoloration but no noticeable corrosion observed. Drying etched Magnox metal to observe surface effects/corrosion during drying process.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

SU-C-9A-03: Simultaneous Deconvolution and Segmentation for PET Tumor Delineation Using a Variational Method

Purpose: To implement a new method that integrates deconvolution with segmentation under the variational framework for PET tumor delineation. Methods: Deconvolution and segmentation are both challenging problems in image processing. The partial volume effect (PVE) makes tumor boundaries in PET image blurred which affects the accuracy of tumor segmentation. Deconvolution aims to obtain a PVE-free image, which can help to improve the segmentation accuracy. Conversely, a correct localization of the object boundaries is helpful to estimate the blur kernel, and thus assist in the deconvolution. In this study, we proposed to solve the two problems simultaneously using a variational method so that they can benefit each other. The energy functional consists of a fidelity term and a regularization term, and the blur kernel was limited to be the isotropic Gaussian kernel. We minimized the energy functional by solving the associated Euler-Lagrange equations and taking the derivative with respect to the parameters of the kernel function. An alternate minimization method was used to iterate between segmentation, deconvolution and blur-kernel recovery. The performance of the proposed method was tested on clinic PET images of patients with non-Hodgkin's lymphoma, and compared with seven other segmentation methods using the dice similarity index (DSI) and volume error (VE). Results: Among all segmentation methods, the proposed one (DSI=0.81, VE=0.05) has the highest accuracy, followed by the active contours without edges (DSI=0.81, VE=0.25), while other methods including the Graph Cut and the Mumford-Shah (MS) method have lower accuracy. A visual inspection shows that the proposed method localizes the real tumor contour very well. Conclusion: The result showed that deconvolution and segmentation can contribute to each other. The proposed variational method solve the two problems simultaneously, and leads to a high performance for tumor segmentation in PET. This work was supported in part by National Natural Science Foundation of China (NNSFC), under Grant Nos. 60971112 and 61375018, and Fundamental Research Funds for the Central Universities, under Grant No. 2012QN086. Wei Lu was supported in part by the National Institutes of Health (NIH) Grant No. R01 CA172638.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Grafted nickel-promoter catalysts for dry reforming of methane identified through high-throughput experimentation

High-throughput synthesis of a series of monometallic and bimetallic catalysts (45 bimetallic and 50 monometallic samples) consisting of nickel and one of nine different metal promoters (B, Co, Cu, Fe, Mg, Mn, Sn, V and Zn) supported on one of six different metal oxides alumina, ceria, magnesia, silica and titania) is carried out via organometallic grafting using a robotic platform. The catalysts are evaluated for their activity and selectivity for the dry reforming of methane at a feed ratio of CH 4 :CO 2 of 1 at 650–800 °C in a parallel flow reactor system. The type of oxide support prevails over the type of additive for both catalyst activity and stability. On Al 2 O 3 and MgO, Fe was found to be the best promoter; on SiO 2 , Cu is the best promoter at 700 °C and higher, while on TiO 2 , Mn is found to enhance the conversion at 800 °C. On CeO 2 , all additives except Fe have beneficial effects. Twenty-five catalysts show > 90% methane conversion with ten catalysts showing > 95% conversion at 800 °C with the H 2 :CO ratios ranging from 0.8 to 1.2. Amongst the ten highest performers, NiFe/Al 2 O 3 and NiFe/MgO are more active than Ni/Al 2 O 3 and Ni/MgO, respectively and were stable over a period of 25 h at 800 °C. Characterization on the as-prepared samples reveals highly dispersed phase, while after reduction in H 2 , highly dispersed and reduced nickel particles up to 10 nm are formed. The particles do not increase in size under dry reforming reaction conditions at 800 °C. An increased hydrogen consumption observed during H 2 -TPR of the nickel particles is positively correlated with methane conversion for Al 2 O 3 -based catalysts. The resistance to deactivation by coking and variation in coke structure are investigated by spectroscopic and microscopic methods to identify the relationship between metal promoters, alloy formation, and type of surface carbon deposits. Carbon whiskers were observed on the ten selected spent samples and are preferentially deposited on Ni rather than on the promoters. Carbon nanotube formation and metal particle removal from support were not observed to cause deactivation while amorphous carbon formation was clearly linked to catalyst deactivation, as amorphous carbon could encapsulate nickel, either on the support or at the end of the carbon nanotube. Furthermore, the organometallic grafting technique is an efficient and suitable technique for synthesizing highly dispersed and homogeneous phases which lead to high conversion and high durability for dry reforming of methane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Denoising of polychromatic CT images based on their own noise properties

Purpose: Because of high diagnostic accuracy and fast scan time, computed tomography (CT) has been widely used in various clinical applications. Since the CT scan introduces radiation exposure to patients, however, dose reduction has recently been recognized as an important issue in CT imaging. However, low-dose CT causes an increase of noise in the image and thereby deteriorates the accuracy of diagnosis. In this paper, the authors develop an efficient denoising algorithm for low-dose CT images obtained using a polychromatic x-ray source. The algorithm is based on two steps: (i) estimation of space variant noise statistics, which are uniquely determined according to the system geometry and scanned object, and (ii) subsequent novel conversion of the estimated noise to Gaussian noise so that an existing high performance Gaussian noise filtering algorithm can be directly applied to CT images with non-Gaussian noise. Methods: For efficient polychromatic CT image denoising, the authors first reconstruct an image with the iterative maximum-likelihood polychromatic algorithm for CT to alleviate the beam-hardening problem. We then estimate the space-variant noise variance distribution on the image domain. Since there are many high performance denoising algorithms available for the Gaussian noise, image denoising can become much more efficient if they can be used. Hence, the authors propose a novel conversion scheme to transform the estimated space-variant noise to near Gaussian noise. In the suggested scheme, the authors first convert the image so that its mean and variance can have a linear relationship, and then produce a Gaussian image via variance stabilizing transform. The authors then apply a block matching 4D algorithm that is optimized for noise reduction of the Gaussian image, and reconvert the result to obtain a final denoised image. To examine the performance of the proposed method, an XCAT phantom simulation and a physical phantom experiment were conducted. Results: Both simulation and experimental results show that, unlike the existing denoising algorithms, the proposed algorithm can effectively reduce the noise over the whole region of CT images while preventing degradation of image resolution. Conclusions: To effectively denoise polychromatic low-dose CT images, a novel denoising algorithm is proposed. Because this algorithm is based on the noise statistics of a reconstructed polychromatic CT image, the spatially varying noise on the image is effectively reduced so that the denoised image will have homogeneous quality over the image domain. Through a simulation and a real experiment, it is verified that the proposed algorithm can deliver considerably better performance compared to the existing denoising algorithms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Kinetic simulations of X-B and O-X-B mode conversion and its deterioration at high input power

Spherical tokamak plasmas are typically overdense and thus inaccessible to externally-injected microwaves in the electron cyclotron range. The electrostatic electron Bernstein wave (EBW), however, provides a method to access the plasma core for heating and diagnostic purposes. Understanding the details of the coupling process to electromagnetic waves is thus important both for the interpretation of microwave diagnostic data and for assessing the feasibility of EBW heating and current drive. While the coupling is reasonably well–understood in the linear regime, nonlinear physics arising from high input power has not been previously quantified. To tackle this problem, we have performed one- and two-dimensional fully kinetic particle-in-cell simulations of the two possible coupling mechanisms, namely X-B and O-X-B mode conversion. We find that the ion dynamics has a profound effect on the field structure in the nonlinear regime, as high amplitude short-scale oscillations of the longitudinal electric field are excited in the region below the high-density cut-off prior to the arrival of the EBW. We identify this effect as the instability of the X wave with respect to resonant scattering into an EBW and a lower-hybrid wave. Finally, we calculate the instability rate analytically and find this basic theory to be in reasonable agreement with our simulation results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Synergistic effect of hierarchical SnO2 nanorods/Fe2O3 hexahedrons with enhanced performance as lithium ion battery anodes

Highlights: • SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites were fabricated by a two-step hydrothermal method. • SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites show high capacity and excellent cycling stability. • The enhanced performances benefit from the synergistic effect of SnO{sub 2} and Fe{sub 2}O{sub 3}. • The reduced Fe nanoparticles facilitate the fully conversion reaction of SnO{sub 2}. - Abstract: Hierarchical SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites composed of SnO{sub 2} nanorods and Fe{sub 2}O{sub 3} hexahedrons are successfully prepared by a two-step hydrothermal method. The lithium ion batteries (LIBs) based on as-synthesized products are fabricated to investigate their electrochemical performance. As an anode material for LIBs, SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites deliver a high capacity of 1022 mAh g{sup −1} at 100 mA g{sup −1} after 100 cycles. The cycling stability and rate performance of the nanocomposites are significantly improved. The enhanced performances benefit from the synergistic effect of SnO{sub 2} nanorods and Fe{sub 2}O{sub 3} hexahedrons. The iron (Fe) nanoparticles reduced from Fe{sub 2}O{sub 3} not only facilitate the conversion reaction of SnO{sub 2}, resulting in the high capacity, but also increase the conductivity of the material. In addition, SnO{sub 2} serves as a matrix to protect Fe{sub 2}O{sub 3} from agglomeration, and the hierarchical structure effectively buffers volume changes, thus enhancing the cycling life of LIBs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Strong-Weak Duality via Jordan-Wigner Transformation: Using Fermionic Methods for Strongly Correlated su(2) Spin Systems

The Jordan-Wigner transformation establishes a duality between $su(2)$ and fermionic algebras. We present qualitative arguments and numerical evidence that when mapping spins to fermions, the transformation makes strong correlation weaker, as demonstrated by the Hartree-Fock approximation to the transformed Hamiltonian. This result can be rationalized in terms of rank reduction of spin shift terms when transformed to fermions. Conversely, the mapping of fermions to qubits makes strong correlation stronger, complicating its solution when one uses qubit-based correlators. The presence of string operators poses challenges to the implementation of quantum chemistry methods on classical computers, but these can be dealt with using established techniques of low computational cost. Here, our proof of principle results for XXZ and J1-J2 Heisenberg (in 1D and 2D) indicate that the JW transformed fermionic Hamiltonian has reduced complexity in key regions of their phase diagrams, and provides a better starting point for addressing challenging spin problems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Cavitation during the protein misfolding cyclic amplification (PMCA) method – The trigger for de novo prion generation?

The protein misfolding cyclic amplification (PMCA) technique has become a widely-adopted method for amplifying minute amounts of the infectious conformer of the prion protein (PrP). PMCA involves repeated cycles of 20 kHz sonication and incubation, during which the infectious conformer seeds the conversion of normally folded protein by a templating interaction. Recently, it has proved possible to create an infectious PrP conformer without the need for an infectious seed, by including RNA and the phospholipid POPG as essential cofactors during PMCA. The mechanism underpinning this de novo prion formation remains unknown. In this study, we first establish by spin trapping methods that cavitation bubbles formed during PMCA provide a radical-rich environment. Using a substrate preparation comparable to that employed in studies of de novo prion formation, we demonstrate by immuno-spin trapping that PrP- and RNA-centered radicals are generated during sonication, in addition to PrP-RNA cross-links. We further show that serial PMCA produces protease-resistant PrP that is oxidatively modified. We suggest a unique confluence of structural (membrane-mimetic hydrophobic/hydrophilic bubble interface) and chemical (ROS) effects underlie the phenomenon of de novo prion formation by PMCA, and that these effects have meaningful biological counterparts of possible relevance to spontaneous prion formation in vivo. - Highlights: • Sonication during PMCA generates free radicals at the surface of cavitation bubbles. • PrP-centered and RNA-centered radicals are formed in addition to PrP-RNA adducts. • De novo prions may result from ROS and structural constraints during cavitation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Successive ionic layer adsorption and reaction deposited kesterite Cu{sub 2}ZnSnS{sub 4} nanoflakes counter electrodes for efficient dye-sensitized solar cells

Highlights: • Cu{sub 2}ZnSnS{sub 4} nanoflakes by SILAR technique. • Hydrothermal synthesis of TiO{sub 2}. • Counter electrode for DSSC application. • 4.48% conversion efficiency. - Abstract: In this investigation, we have successfully synthesized Cu{sub 2}ZnSnS{sub 4} (CZTS) nanoflakes by successive ionic layer adsorption and reaction (SILAR) method and used as a counter electrode in the hydrothermally grown TiO{sub 2} based dye sensitized solar cells (DSSCs). The prepared CZTS nanoflakes were characterized using X-ray powder diffraction (XRD), field emission scanning electron microscopy (FESEM), micro Raman spectroscopy and energy dispersive analysis. Our DSSCs results revealed that, compared with conventional Pt/FTO counter electrode DSSCs, nanoflakes of p-type CZTS as the photocathode and n-type TiO{sub 2} thin films as the photoanode shows an increased short circuit current (13.35 mA/cm{sup 2}) with 4.84% power conversion efficiency. The detailed interface properties of were analyzed by electrochemical impedance spectroscopy (EIS) measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Application of Generalized Standard Addition Method and Ultraviolet Spectroscopy to Quantify Electrolytic Depolymerization of Lignin

Industrial lignin waste is an important byproduct of bio-refineries and the paper industry. Depolymerization of this industrial lignin could generate useful aromatic compounds. This group has focused on electrolytic decomposition of biorefinery lignin. To quantify electrolytic decomposition of the lignin in a highly caustic solution, ultraviolet (UV) spectroscopy provides a useful probe. The conversion of the neat lignin to the oxidized products achieved by the electrolytic reactor may be measured by quantifying the amount of unreacted neat lignin that remains in the effluent. Because the properties of electrolytic decomposition products are largely unknown, a useful approach to quantify decomposition of the neat lignin is to use a multivariate calibration method referred to as the generalized standard addition method (GSAM). In this approach, the electrolytic decomposition products represent a background interference and the neat lignin that remains can be quantified. Furthermore, this approach allows the conversion of the neat lignin to be calculated in a solution that is a complex mixture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗