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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Aspects of propagator sparsening in lattice QCD

In lattice field theory, field sparsening aims to replace quantum fields, or objects constructed from them, with approximations that preserve the appropriate symmetries and maintain many aspects of the physics that the fields determine. For example, an effective sparsening of a quark propagator provides an efficient map from a quark propagator on a fine lattice geometry to a quark propagator defined on a coarser geometry in order to reduce storage and computational costs of subsequent calculational stages while maintaining long-distance correlations and corresponding low-energy physical information. Previous studies have focused on decimating lattice sites or randomly sampling lattice sites to reduce the size of the propagator and subsequent costs of Wick contractions. Here, we extend the study of sparsening to incorporate covariant averaging of spatial sites and examine the effects on two-point and three-point correlation functions involving various hadrons. We find that sparsening is most effective in reproducing the unsparsened versions of these correlation functions when weighted covariant-averaging is sequentially applied many times.

Lattice QCD↗
DOE OSTI2021

Performance of Pulsed Thermal Tomography Imaging with Machine Learning-Based Classification of Defects in Additively Manufactured Structures

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of complex topology nuclear reactor parts from high-strength corrosion resistance alloys, such as stainless steel and Inconel. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures in high temperature nuclear reactor environment. Currently, there exist limited capabilities to evaluate actual AM structures non-destructively. Pulsed Thermal Tomography Imaging (PTT) provides a capability for non-destructive evaluation (NDE) of subsurface defects in arbitrary size structures. The PTT method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PTT method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PTT system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PTT capabilities in detecting and visualizing microscopic defects in metallic specimens. The thermal tomography (TT) algorithm obtains depth reconstructions of spatial effusivity from the data cube of sequentially recorded surface temperatures. However, interpretation of TT images is non-trivial because of blurring of images with increasing depth. To address this challenge, we have developed a deep learning convolutional neural network (CNN) to classify size and orientation subsurface defects in simulated TT images. CNN is trained on a database of TT images created for a set of simulated metallic structures with elliptical subsurface voids. Test of CNN performance demonstrate the ability to classify radii and angular orientation of subsurface defects in TT images. In addition, we have shown that CNN trained on elliptical defects is capable of classifying irregular-shaped defects obtained from scanning electron microscopy (SEM) of stainless steel sections printed with LPBF.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Synergistic Coupling Effect of Electronic Conductivity and Interphase Compatibility on High-Voltage Na 3 V 2 (PO 4 ) 2 F 3 Cathodes

Na 3 V 2 (PO 4 ) 2 F 3 (NVPF) has been considered an up-and-coming cathode material candidate for sodium (Na) ion batteries in light of its high specific capacity and working voltage. However, an erratic cathode/electrolyte interface layer is inevitably formed, accompanied by continuous electrolyte decomposition on the NVPF surface, when the voltage exceeds 4.2 V vs Na + /Na. Herein, the interphase features of NVPF are obviously enhanced owing to the ameliorated electronic conductivity obtained by combining it with carbon nanotubes (CNT). The NVPF with 3 wt % CNT (NVPF@3% CNT) reduces the Na + diffusion kinetic energy barrier and electron transport resistance. Furthermore, the conducting network formed by CNT with sturdy structure strength can promptly accommodate the volumetric changes during sequential Na + extraction/insertion and thus effectively improve the long-term cyclic performance of NVPF/hard carbon full cells. The initial discharge capacity approaches 105 mA h g –1 at 0.5C, and it retains 94% capacity retention after 200 cycles at the temperature of –10 °C. The cathode/electrolyte interphase characterization results further demonstrate that the interphase layer on the NVPF@3% CNT cathode is thinner and more compact compared with pristine samples. Here, this research provides a competitive strategy to facilitate the interfacial compatibility between the NVPF and electrolytes and accelerate the commercialization of high-performance Na-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Structure and thermodynamics of water adsorption in NU-1500-Cr

Abstract Metal-organic frameworks (MOFs) are a class of materials with diverse chemical and structural properties, and have been shown to effectively adsorb various types of guest molecules. The mechanism of water adsorption in NU-1500-Cr, a high-performance atmospheric water harvesting MOF, is investigated using a combination of molecular dynamics simulations and infrared spectroscopy. Calculations of thermodynamic and dynamical properties of water as a function of relative humidity allow for following the adsorption process from the initial hydration stage to complete filling of the MOF pores. Initial hydration begins at the water molecules that saturate the open Cr 3+ sites of the framework, which is then followed by the formation of water chains that extend along the channels connecting the hexagonal pores of the framework. Water present in these channels gradually coalesces and fills the hexagonal pores sequentially after the channels are completely hydrated. The development of hydrogen-bond networks inside the MOF pores as a function of relative humidity is characterized at the molecular level using experimental and computational infrared spectroscopy. A detailed analysis of the OH-stretch vibrational band indicates that the low-frequency tail stems from strongly polarized hydrogen-bonded water molecules, suggesting the presence of some structural disorder in the experimental samples. Strategies for designing efficient water harvesting MOFs are also proposed based on the mechanism of water adsorption in NU-1500-Cr.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Improvement in the photocurrent collection due to enhanced absorption of light by synthesizing staggered layers of silver nanoclusters in silicon

The quest for increased efficiency of solar cells has driven the research in synthesizing photovoltaic cells involving Si based materials. The efficiency of solar cells involving crystalline Si is stalled around 25% for the last decade. Recently Shi et al. had shown that light trapping can be enhanced by fabricating double layers of Ag nanoparticles in silicon based materials. The light trapping is critically important in a photo devices such as solar cells in order to increase light absorption and efficiency. In the present work, we report enhancement in the absorption of light in Ag ion implanted Si substrates. Multiple low energies Ag ions, ranging from ∼80 keV to ∼30 keV, with different fluences ranging from ∼1 × 10{sup 16} to ∼1 × 10{sup 17} atoms/cm{sup 2} were sequentially implanted into commercially available Si (100) substrates followed by post-thermal annealing to create different sizes of Ag nanoclusters (NC) at different depths in the top 100 nm of the Si. The absorbance of light is increased in Ag implanted Si with a significant increase in the current collection in I-V (current-voltage) photo switching measurements. The experimental photovoltaic cells fabricated with the Ag-implanted Si samples were optically characterized under AM (air mass) 1.5 solar radiation conditions (∼1.0 kW/m{sup 2}). An enhancement in the charge collection were measured in the annealed samples, where prominent Ag NCs were formed in the Si matrix compared to the as-implanted samples with amorphous layers. We believe the enhancement of the photo-current density from the samples with Ag NC is due to the improvement of efficiency of charge collection of e{sup −}-h{sup +} pairs produced by the incident light.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Functional Data Analysis for Extracting the Intrinsic Dimensionality of Spectra: Application to Chemical Homogeneity in the Open Cluster M67

High-resolution spectroscopic surveys of the Milky Way have entered the Big Data regime and have opened avenues for solving outstanding questions in Galactic archeology. However, exploiting their full potential is limited by complex systematics, whose characterization has not received much attention in modern spectroscopic analyses. In this work, we present a novel method to disentangle the component of spectral data space intrinsic to the stars from that due to systematics. Using functional principal component analysis on a sample of 18,933 giant spectra from APOGEE, we find that the intrinsic structure above the level of observational uncertainties requires ≈10 functional principal components (FPCs). Our FPCs can reduce the dimensionality of spectra, remove systematics, and impute masked wavelengths, thereby enabling accurate studies of stellar populations. To demonstrate the applicability of our FPCs, we use them to infer stellar parameters and abundances of 28 giants in the open cluster M67. We employ Sequential Neural Likelihood, a simulation-based Bayesian inference method that learns likelihood functions using neural density estimators, to incorporate non-Gaussian effects in spectral likelihoods. By hierarchically combining the inferred abundances, we limit the spread of the following elements in M67: Fe ≲ 0.02 dex; C ≲ 0.03 dex; O, Mg, Si, Ni ≲ 0.04 dex; Ca ≲ 0.05 dex; N, Al ≲ 0.07 dex (at 68% confidence). Our constraints suggest a lack of self-pollution by core-collapse supernovae in M67, which has promising implications for the future of chemical tagging to understand the star formation history and dynamical evolution of the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Design, fabrication and test of a pneumatically controlled, renewable, microfluidic bead trapping device for sequential injection analysis applications

This paper describes the design, fabrication, and testing of a pneumatically controlled,renewable, microfluidic device for conducting bead-based assays in an automated sequential injection analysis system. The device used a “brick wall”-like pillar array (pillar size: 20 μm length X 50 μm width X 45 μm height) with 5 μm gaps between the pillars serving as the micro filter. The flow channel where bead trapping occurred is 500 μm wide X 75 μm deep. An elastomeric membrane and an air chamber were located underneath the flow channel. By applying pressure to the air chamber, the membrane is deformed and pushed upward against the filter structure. This effectively traps beads larger than 5 μm and creates a “bed” or micro column of beads that can be perfused and washed with liquid samples and reagents. Upon completion of the assay process, the pressure is released and the beads are flushed out from underneath the filter structure to renew the device. Mouse IgG was used as a model analyte to test the feasibility of using the proposed device for immunoassay applications. Resulting microbeads from an on-chip fluorescent immunoassay were individually examined using flow cytometry. The results show that the fluorescence signal intensity distribution is fairly narrow indicating high chemical reaction uniformity among the beads population. Electrochemical onchip assay was also conducted. A detection limit of 0.1 ng/mL1 ppb was achieved and good device reliability and repeatability were demonstrated. The novel microfluidic-based beadstrapping device thus opens up a new pathway to design micro-bead based biosensor immunoassays for clinical and othervarious applications.

beads trapping↗
DOE OSTI2021

Temperature-Swing Synthesis of Large-Size Single-Crystal LiNi 0.6 Mn 0.2 Co 0.2 O 2 Cathode Materials

Single-crystal lithium-nickel-manganese-cobalt-oxide (SC-NMC) has recently emerged as a promising battery cathode material due to its outstanding cycle performance and mechanical stability over the tradional polycrystalline NMC. It is favorable to further increase the grain size of SC-NMC particles to achieve a higher volumetric energy density and minimize surface-related degradations. However, the preparation of large-size yet high performance SC-NMC particles faces a challenge in choosing a suitable temperature for sintering. High temperature promotes grain growth but induces cation mixing that negatively impacts the electrochemical performance. Here we report a temperature-swing sintering (TSS) strategy with two isothermal stages that fulfils the needs for grain growth and structural ordering sequentially. A high-temperature sintering is first used for a short period of time to increase grain size and then the reaction temperature is lowered and kept constant for a longer period of time to improve structural ordering and complete the lithiation process. SC-LiNi 0.6 Mn 0.2 Co 0.2 O 2 materials prepared via TSS exhibit large grain size (~4 μm), a low degree of cation mixing (~0.9%), and outperform the control samples prepared by the conventional sintering method. Furthermore, this work highlights the importance of understanding the process-structure-property relationships and may guide the synthesis of other SC Ni-rich cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2017

astroABC : An Approximate Bayesian Computation Sequential Monte Carlo sampler for cosmological parameter estimation

Given the complexity of modern cosmological parameter inference where we arefaced with non-Gaussian data and noise, correlated systematics and multi-probecorrelated data sets, the Approximate Bayesian Computation (ABC) method is apromising alternative to traditional Markov Chain Monte Carlo approaches in thecase where the Likelihood is intractable or unknown. The ABC method is called"Likelihood free" as it avoids explicit evaluation of the Likelihood by using aforward model simulation of the data which can include systematics. Weintroduce astroABC, an open source ABC Sequential Monte Carlo (SMC) sampler forparameter estimation. A key challenge in astrophysics is the efficient use oflarge multi-probe datasets to constrain high dimensional, possibly correlatedparameter spaces. With this in mind astroABC allows for massive parallelizationusing MPI, a framework that handles spawning of jobs across multiple nodes. Akey new feature of astroABC is the ability to create MPI groups with differentcommunicators, one for the sampler and several others for the forward modelsimulation, which speeds up sampling time considerably. For smaller jobs thePython multiprocessing option is also available. Other key features include: aSequential Monte Carlo sampler, a method for iteratively adapting tolerancelevels, local covariance estimate using scikit-learn's KDTree, modules forspecifying optimal covariance matrix for a component-wise or multivariatenormal perturbation kernel, output and restart files are backed up everyiteration, user defined metric and simulation methods, a module for specifyingheterogeneous parameter priors including non-standard prior PDFs, a module forspecifying a constant, linear, log or exponential tolerance level,well-documented examples and sample scripts. This code is hosted online athttps://github.com/EliseJ/astroABC

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

SU-E-T-295: Simultaneous Beam Sampling and Aperture Shape Optimization for Station Parameter Optimized Radiation Therapy (SPORT)

Purpose: Station Parameter Optimized Radiation Therapy (SPORT) was recently proposed to fully utilize the technical capability of emerging digital LINACs, in which the station parameters of a delivery system, (such as aperture shape and weight, couch position/angle, gantry/collimator angle) are optimized altogether. SPORT promises to deliver unprecedented radiation dose distributions efficiently, yet there does not exist any optimization algorithm to implement it. The purpose of this work is to propose an optimization algorithm to simultaneously optimize the beam sampling and aperture shapes. Methods: We build a mathematical model whose variables are beam angles (including non-coplanar and/or even nonisocentric beams) and aperture shapes. To solve the resulting large scale optimization problem, we devise an exact, convergent and fast optimization algorithm by integrating three advanced optimization techniques named column generation, gradient method, and pattern search. Column generation is used to find a good set of aperture shapes as an initial solution by adding apertures sequentially. Then we apply the gradient method to iteratively improve the current solution by reshaping the aperture shapes and updating the beam angles toward the gradient. Algorithm continues by pattern search method to explore the part of the search space that cannot be reached by the gradient method. Results: The proposed technique is applied to a series of patient cases and significantly improves the plan quality. In a head-and-neck case, for example, the left parotid gland mean-dose, brainstem max-dose, spinal cord max-dose, and mandible mean-dose are reduced by 10%, 7%, 24% and 12% respectively, compared to the conventional VMAT plan while maintaining the same PTV coverage. Conclusion: Combined use of column generation, gradient search and pattern search algorithms provide an effective way to optimize simultaneously the large collection of station parameters and significantly improves quality of resultant treatment plans as compared with conventional VMAT or IMRT treatments.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Applying colloidal silica suspensions injection and sequential gelation to block vertical water flow in well annulus: laboratory testing on rheology, gelation, and injection

We evaluated the application of silica suspension injection and sequential gelation to block vertical water flow in the annuli of long-screened wells. First, we studied the viscosity, rheological behavior, and gelation performance of colloidal silica suspensions in batch tests. Then, we tested the injection of silica suspensions and the water flow blocking efficiency of the later formed silica gel in column and bench-scale sandbox experiments. Micron-sized fumed powder silica suspensions and nanosized silica suspensions recovered from geothermal fluids were tested in this work. Fumed silica suspensions showed shear thinning, while nanosized silica suspensions exhibited Newtonian flow behavior. During the gelation process, the nanosized silica suspension changed from a Newtonian fluid to a shear thinning fluid while increasing its overall viscosity. At comparable concentrations, the nanosized silica suspensions have much lower viscosity than that of the fumed silica suspensions. Increases in the Na + concentration and silica particle concentration in these suspensions shortened the gelation time. Silica suspension gelation in sand columns completely blocked the water flow and sustained the injection pressure up to 50 psig (344.7 kPa). A silica suspension was successfully injected into the target zone in the annulus of a bench-scale sandbox mimicking long-screened wells in the field. The silica gel formed in the annulus effectively blocked chemical transport through the gelled zone. Our research reveals that a process using silica suspension injection and sequential gelation technology is promising for blocking the vertical water flow and chemical transport through the filter pack in targeted zones within the annulus of long-screened well systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Formation of nickel germanides from Ni layers with thickness below 10 nm

The authors have studied the reaction between a Ge (100) substrate and thin layers of Ni ranging from 2 to 10 nm in thickness. The formation of metal-rich Ni5Ge3Ni5Ge3 was found to precede that of the monogermanide NiGe by means of real-time in situ x-ray diffraction during ramp-annealing and ex situ x-ray pole figure analyses for phase identification. The observed sequential growth of Ni5Ge3Ni5Ge3 and NiGe with such thin Ni layers is different from the previously reported simultaneous growth with thicker Ni layers. The phase transformation from Ni5Ge3Ni5Ge3 to NiGe was found to be nucleation-controlled for Ni thicknesses <5 nm<5 nm, which is well supported by thermodynamic considerations. Specifically, the temperature for the NiGe formation increased with decreasing Ni (rather Ni5Ge3Ni5Ge3) thickness below 5 nm. In combination with sheet resistance measurement and microscopic surface inspection of samples annealed with a standard rapid thermal processing, the temperature range for achieving morphologically stable NiGe layers was identified for this standard annealing process. As expected, it was found to be strongly dependent on the initial Ni thickness

36 MATERIALS SCIENCE↗
DOE OSTI2021

Short pulsewidth high repetition rate nanosecond transient absorption spectrometer

A high-sensitivity nanosecond to millisecond transient absorption spectrometer for measurements of miniscule signals under low excitation intensities includes an excitation source generating a >100 Hz, <5 ns pulsewidth excitation pulse for exciting a light absorbing sample, a probe light source for generating a high photon flux probe light beam producing an average irradiance greater than 1 μW m-2 nm-1 for measuring the transient absorption spectrum of the sample before and after excitation by the excitation source, a DC-coupled detector capable of measuring light for enabling synchronous measurement of both the transmission of the probe light beam and the change in transmission of the probe light beam between a signal with the excitation pulse present and a signal in the absence of the excitation pulse, and a digital oscilloscope with a trigger rearm time capable of collecting every trigger event at frequencies including 1MHz, for enabling sequential noise subtraction protocols.

Rimshaw, Adam↗
DOE OSTI2022

Additive manufacturing of nanotube-loaded thermosets via direct ink writing and radio-frequency heating and curing

Direct Ink Writing (DIW) is an extrusion-based additive manufacturing method where the print medium is a liquid-phase ‘ink’ dispensed out of nozzles and deposited along digitally defined paths. Conventional DIW of thermosetting resins relies on viscosity modifying agents, novel crosslinking chemistries, and/or long curing schedules in an oven. Here we demonstrate the use of a co-planar radio frequency applicator to generate an electric field, which can be used to rapidly heat and cure nano-filled composite resins as they are printed. This method avoids the need for an oven or post- curing step. This process consists of a sequential print-and-cure cycle which allows for printing of high-resolution, multi-layered structures. Every extruded layer is partially cured using RF before depositing the next layer; this allows the printed part to maintain structural integrity. The process enables both increased throughput and decreased touch time relative to traditional manufacturing. Commercial epoxy resin with varied nano-filler loadings were examined as DIW candidates. After printing, the thermo-mechanical properties, surface finish, and shape retention of RF-cured samples were comparable to conventionally cured samples. Furthermore, this method of manufacturing establishes RF heating as a suitable alternative to conventional methods, facilitating rapid, free-form processing of thermosetting resins without a mold.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluation of overtime phenotypic variation of yeasts in chronic vulvovaginal candidosis cases

Abstract Chronic vulvovaginal candidosis results either from reinfection or from the ability of Candida spp. to persist in the vulva and/or vagina. Persistence is usually associated with increased antifungal (mainly azoles) resistance rates, which can explain treatment failure, and/or increased expression of virulence factors by Candida spp. The aim of this study was to assess the mechanisms leading to Candida spp persistence, by studying sequential isolates from women with chronic vulvovaginal candidosis, focusing on strains genotypes, azole resistance, and ability to form biofilms along the period of clinical evaluation. The strains were identified at species level by automated analysis of biochemical profiles and molecular typing evaluated by polymorphic DNA analysis. The capacity to form biofilm was assessed with a microtiter plate assay. Fluconazole susceptibility was determined by the microdilution broth assay at both pH 7 (following the recommended guideline) and pH 4.5 (as representative of vaginal pH). We studied samples from 17 clinically recurrent cases. In 53% of the chronic cases there were two or more isolates that had a phylogenetic relationship while the remaining (47%) were caused by different species. In those cases where related strains were involved in recurrence, we verified an increase in MIC at pH 7 and also an increased capacity to form biofilms over time. Significant correlation between these two parameters was observed only in cases caused by C. glabrata, evidencing the importance of these two factors to enhance persistence in the vaginal mucosa for this particular species.

Faria-Gonçalves, Paula↗
DOE OSTI2015

Damage mapping in structural health monitoring using a multi-grid architecture

This paper presents a multi-grid architecture for tomography-based damage mapping of composite aerospace structures. The system employs an array of piezo-electric transducers bonded on the structure. Each transducer may be used as an actuator as well as a sensor. The structure is excited sequentially using the actuators and the guided waves arriving at the sensors in response to the excitations are recorded for further analysis. The sensor signals are compared to their baseline counterparts and a damage index is computed for each actuator-sensor pair. These damage indices are then used as inputs to the tomographic reconstruction system. Preliminary damage maps are reconstructed on multiple coordinate grids defined on the structure. These grids are shifted versions of each other where the shift is a fraction of the spatial sampling interval associated with each grid. These preliminary damage maps are then combined to provide a reconstruction that is more robust to measurement noise in the sensor signals and the ill-conditioned problem formulation for single-grid algorithms. Experimental results on a composite structure with complexity that is representative of aerospace structures included in the paper demonstrate that for sufficiently high sensor densities, the algorithm of this paper is capable of providing damage detection and characterization with accuracy comparable to traditional C-scan and A-scan-based ultrasound non-destructive inspection systems quickly and without human supervision.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

p-type conductivity and damage recovery in implanted GaN annealed by rapid gyrotron microwave annealing

We demonstrate p-type activation of GaN doped by Mg ion implantation, and in situ during metalorganic chemical vapor deposition through sequential short-duration gyrotron microwave heating cycles at temperatures of 1200–1350 °C. GaN is implanted with 1019 cm−3 Mg ions, capped with AlN, and annealed under 3 MPa N2 overpressure in 5 s heating cycles for less than 60 s total using a high-power gyrotron microwave heating source. Through I–V characterization, photoluminescence spectroscopy, and Raman spectroscopy, we study the evolution of electrical properties, optically active point defects, and material strain in response to implantation and annealing. For Mg-implanted samples, increasing annealing temperature is characterized by an increase in the PL substitutional Mg-related peak (UVL) relative to the shallow-donor vacancy-related peak (GL2). Through comparison of implanted and in situ doped samples, it is demonstrated that the origin of compensating VN lies primarily in implantation rather than degradation from the annealing process. Transmission line measurements and diode I–V measurements show a sheet resistance of 1083 kΩ/□ and a hole concentration of 1.23 × 1015 cm−3, respectively, in the Mg-implanted material annealed at 1350 °C. We conclude that temperature-cycled gyrotron annealing at 1350 °C decreases implant-induced compensating point defects and activates Mg to obtain selective p-type conduction.

Meyers, V. (ORCID:0000000176731553)↗