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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural Trends and Vibrational Analysis of N,N,N′,N′−Tetramethylmalonamide Complexes Across the Lanthanide Series

Fundamental understanding of coordination chemistry across the lanthanide series is essential for explaining chemical behavior of rare-earth metals in complex liquid-liquid extraction processes, which in turn affects the distribution ratios and efficacy of separations as a whole. In this work, we explore the structural trends between the lanthanides and a neutral N,N,N',N'-tetramethylmalonamide (TMMA) ligand within four isolated families of solid-state compounds: Ln(trans-TMMA) 2 (NO 3 ) 3 Ln=La-Nd, Sm; Ln(cis-TMMA) 2 (NO 3 ) 3 Ln=Eu-Tb, Er; [Ln(TMMA) 3 (NO 3 ) 2 ][Ln(TMMA)(NO 3 ) 4 ] Ln=Dy-Tm; Ln(Κ 2 -TMMA)(iPrOH)(NO 3 ) 3 and Ln(Κ 1 -TMMA)(Κ 2 -TMMA)(NO 3 ) 3 Ln=Yb, Lu. Moving across the lanthanide series, we note the formation of both discrete charge-neutral complexes, as well as charged molecular anion-cation pairs, with variations in spatial ligand arrangement, coordination numbers, and ligand denticities. IR and Raman spectroscopy paired with DFT frequency calculations were used for an in-depth investigation of vibrational modes unique to each structural family. The collection of isolated model compounds was also discussed in the context of liquid-liquid separations based on reported distribution ratios from malonamide extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Stream discharge and water quality data for East Fork Poplar Creek beginning 2012

This data note describes 15-min discharge and in situ water quality data at two locations along East Fork Poplar Creek in east Tennessee, USA. Data records include temperature, gauge height, water surface elevation above mean sea level, and volumetric discharge. Water quality measurements include temperature, specific conductance, pH, dissolved oxygen (percent saturation and concentration), turbidity, and less extensive fDOM data at one site. The data records begin in 2012 at one site and 2015 at the second site; monitoring at both sites is ongoing (as of 2021). The goal of this data collection is to improve understanding of watershed functions, hydrologic dynamics, and material flux. The data will contribute to site conceptual and numerical models, exposure and risk evaluation, remediation selection and design, and performance monitoring. The data are publicly available and can be accessed via unique url or DOI.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A successful start for mLife

mLife made its debut with the publication of the inaugurating issue on March 30, 2022. We are pleased to have published 42 high-quality articles, including reviews, research articles, and application notes, which cover microbial genetics, biochemistry and physiology, ecology and evolution, pathogenic and public health microbiology, and so forth. Nine of the articles concern technical innovations and applications in areas including genome editing, single-cell analysis, and database. To pay tribute to the great microbiologist Carl Woese on the 10th anniversary of his death, the Journal published a special section containing three thought-provoking articles in the last issue of the year. mLife and its collaborating publisher Wiley have made great efforts to increase the Journal's national and continental representation. As a result, the Journal received submissions from over 20 countries in five continents last year. The authors of the published articles are from China, United States, Great Britain, France, Canada, Ger many, Japan, Switzerland, and Austria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Computational models of direct and indirect X‐ray breast imaging detectors for in silico trials

Abstract Background To facilitate in silico studies that investigate digital mammography (DM) and breast tomosynthesis (DBT), models replicating the variety in imaging performance of the DM and DBT systems, observed across manufacturers are needed. Purpose The main purpose of this work is to develop generic physics models for direct and indirect detector technology used in commercially available systems, with the goal of making them available open source to manufacturers to further tweak and develop the exact in silico replicas of their systems. Methods We recently reported on an in silico version of the SIEMENS Mammomat Inspiration DM/DBT system using an open‐source GPU‐accelerated Monte Carlo x‐ray imaging simulation code (MC‐GPU). We build on the previous version of the MC‐GPU codes to mimic the imaging performances of two other Food and Drug Administration (FDA)‐approved DM/DBT systems, such as Hologic Selenia Dimensions (HSD) and the General Electric Senographe Pristina (GSP) systems. In this work, we developed a hybrid technique to model the optical spread and signal crosstalk observed in the GSP and HSD systems. MC simulations are used to track each x‐ray photon till its first interaction within the x‐ray detector. On the other hand, the signal spread in the x‐ray detectors is modeled using previously developed analytical equations. This approach allows us to preserve the modeling accuracy offered by MC methods in the patient body, while speeding up secondary carrier transport (either electron–hole pairs or optical photons) using analytical equations in the detector. The analytical optical spread model for the indirect detector includes the depth‐dependent spread and collection of optical photons and relies on a pre‐computed set of point response functions that describe the optical spread as a function of depth. To understand the capabilities of the computational x‐ray detector models, we compared image quality metrics like modulation transfer function (MTF), normalized noise power spectrum (NNPS), and detective quantum efficiency (DQE), simulated with our models against measured data. Please note that the purpose of these comparisons with measured data would be to gauge if the model developed as part of this work could replicate commercially used direct and indirect technology in general and not to achieve perfect fits with measured data. Results We found that the simulated image quality metrics such as MTF, NNPS, and DQE were in reasonable agreement with experimental data. To demonstrate the imaging performance of the three DM/DBT systems, we integrated the detector models with the VICTRE pipeline and simulated DM images of a fatty breast model containing a spiculated mass and a calcium oxalate cluster. In general, we found that the images generated using the indirect model appeared more blurred with a different noise texture and contrast as compared to the systems with direct detectors. Conclusions We have presented computational models of three commercially available FDA‐approved DM/DBT systems, which implement both direct and indirect detector technology. The updated versions of the MC‐GPU codes that can be used to replicate three systems are available in open source format through GitHub.

Sengupta, Aunnasha↗
DOE OSTI2021

Morphology, microstructure, and doping behaviour: A comparison between different deposition methods for poly-Si/SiO x passivating contacts

In this work, we study how crystallographic structures, optoelectronic properties, and nanoscale surface morphologies of ex situ phosphorus-doped polycrystalline silicon (poly-Si)/SiO x passivating contacts, formed by different deposition methods (sputtering, plasma-enhanced chemical vapour deposition [PECVD], and low-pressure chemical vapour deposition [LPCVD]), are investigated and compared. Across all these deposition technologies, we noted the same trend: higher diffusion temperatures yield films that are more crystalline but that have rougher surface morphologies due to bigger surface crystal grains. Also, the recrystallization process of the as-deposited Si films starts from the SiO x interface, rather than from the film surface and bulk. However, there are some distinct differences among these technologies. First, the LPCVD method yields the lowest deposition rate, roughest surfaces, and smallest degree of crystallinity on finished poly-Si films. In contrast, the PECVD method has the highest deposition rate and smoothest surfaces for both as-deposited Si and annealed poly-Si films. Second, as-deposited sputtered and PECVD Si films contain only an amorphous phase, whereas as-deposited LPCVD films already has some crystalline phase. Third, the LPCVD phosphorus in-diffusion into the substrate depends strongly on the initial film thickness, whereas for the other two methods, it is weakly dependent on thickness. Finally, the passivation quality of every poly-Si film type has different responses to the film thickness and diffusion temperature, suggesting that the ex situ doping optimization should be performed independently.

14 SOLAR ENERGY↗
DOE OSTI2022

Utilization of the Critic Subnetwork of a Generative Adversarial Network as Detector of Morphological Material Change in Image Data

The resolution of computed tomography (CT) has become high enough to monitor morphological changes due to aging in materials in long-term applications. For this work, we explored the utility of the critic of a generative adversarial network (GAN) to automatically detect such changes. The GAN was trained with images of pristine Pharmatose, which is used as a surrogate energetic material. It is important to note that images of the material with altered morphology were only used during the test phase. The GAN-generated images reproduced the microstructure of Pharmatose well, although some unrealistic particle fusion was seen. Calculated morphological metrics (volume fraction, interfacial line length, and local thickness) for the synthetic images also showed good agreement with the training data, albeit with signs of mode collapse in the interfacial line length. While the critic exposed changes in particle size, it showed limited ability to distinguish images by particle shape. The detection of shape differences was also a more challenging task for the selected morphological metrics that related to energetic material performance. We further tested the critic with images of aged Pharmatose. Subtle changes due to aging are difficult for the human analyst to detect; but both critic and morphological metrics analysis showed image differentiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comparison of δ 13 C analyses of individual foraminifer ( Orbulina universa ) shells by secondary ion mass spectrometry and gas source mass spectrometry

Rationale: The use of secondary ion mass spectrometry (SIMS) to perform micrometer-scale in situ carbon isotope (δ 13 C) analyses of shells of marine microfossils called planktic foraminifers holds promise to explore calcification and ecological processes. The potential of this technique, however, cannot be realized without comparison to traditional whole-shell δ 13 C values measured by gas source mass spectrometry (GSMS). Methods: Paired SIMS and GSMS δ 13 C values measured from final chamber fragments of the same shell of the planktic foraminifer Orbulina universa are compared. The SIMS–GSMS δ 13 C differences (Δ 13 C SIMS-GSMS ) were determined via paired analysis of hydrogen peroxide-cleaned fragments of modern cultured specimens and of fossil specimens from deep-sea sediments that were either untreated, sonicated, and cleaned with hydrogen peroxide or vacuum roasted. After treatment, fragments were analyzed by a CAMECA IMS 1280 SIMS instrument and either a ThermoScientific MAT-253 or a Fisons Optima isotope ratio mass spectrometer (GSMS). Results: Paired analyses of cleaned fragments of cultured specimens (n = 7) yield no SIMS–GSMS δ 13 C difference. However, paired analyses of untreated (n = 18) and cleaned (n = 12) fragments of fossil shells yield average Δ 13 C SIMS-GSMS values of 0.8‰ and 0.6‰ (±0.2‰, 2 SE), respectively, while vacuum roasting of fossil shell fragments (n = 11) removes the SIMS–GSMS δ 13 C difference. Conclusions: The noted Δ 13 C SIMS-GSMS values are most likely due to matrix effects causing sample–standard mismatch for SIMS analyses but may also be a combination of other factors such as SIMS measurement of chemically bound water. The volume of material analyzed via SIMS is ~10 5 times smaller than that analyzed by GSMS; hence, the extent to which these Δ 13 C SIMS-GSMS values represent differences in analyte or instrument factors remains unclear.

58 GEOSCIENCES↗
DOE OSTI2020

Using transparent fish to observe barotrauma associated with downstream passage through hydropower turbines

During downstream passage of hydroelectric facilities, fish can be injured by rapid decompression; this is especially noted during hydroturbine passage. The rapid decrease in pressure can cause barotrauma as undissolved gas expands according to Boyle’s law. However, it is difficult to see barotrauma occurring within the body of the fish in real time. In order to determine if transparent fish could provide greater insight into barotrauma, five species of transparent tropical fish were exposed to rapid decompressions so internal injuries could be viewed noninvasively. Before and after photos were taken to review the injuries and high speed video allowed observations of barotrauma pathways in vivo. High speed video recordings show the expansion of the swim bladder and subsequent release of gas through the mouth and gills, and into the body cavity when the swim bladder ruptured. Post-decompression photographs show that many internal injuries were visible and included hemorrhaging and the presence of emphysema within the body cavity and tissues. These observations provide new opportunities to understand the pathways and effects of barotrauma.

13 HYDRO ENERGY↗
DOE OSTI2023

Evolving efforts to maintain and improve XPS analysis quality in an era of increasingly diverse uses and users

Based on literature analysis, X-ray photoelectron spectroscopy (XPS) use continues to increase exponentially. This increased use is accompanied by anecdotal reports and systematic analyses indicating a growing presence of significantly flawed data analyses. Recognition of this problem within the surface analysis community has increased with an understanding that both inexperienced users and increased use of XPS outside the surface analysis community contribute to the problem. The XPS community has initiated several efforts to help address the problem, which is not unique to XPS. This paper describes some of the specific problems identified and some of the community efforts intended to address them. Here, we describe activities focused on three specific issues: (i) requests for detailed guides and protocols and bite-sized versions of information for non-experts, (ii) incomplete data and analysis reporting, and (iii) the high rate of peak fitting problems. A 2019 survey identified the need for guides, protocols, and standards to assist XPS users. One set of such guides has been published, and another is being assembled. Providing incremental bites of useful information is the goal of a series of papers on specific challenges to surface analysis with example solutions has been initiated as Notes and Insights papers in Surface and Interface Analysis. Examination of XPS-containing papers finds that information to establish the credibility and reproducibility of XPS results is often very incomplete. Unfortunately, ISO and ASTM standards require an amount of parameter reporting that seems excessive and unrealistic for many research publications. Initial approaches to develop and distribute a graded approach to parameter reporting are briefly described. Multiple efforts are underway to address the high rate of problems associated with photoelectron peak fitting. These include guides to peak fitting, guides to peak identification and fitting for specific elements, and the development of a peak fitting social network. The fitting social network is designed to facilitate interactions between new and experienced XPS users; analysts trying to fit XPS data (for publication or other reasons) can ask questions and establish dynamic conversations. Encouraging and enabling high-quality XPS analysis and reporting requires several different types of effort from all members of the surface and interface analysis community.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Predicting wind farm operations with machine learning and the P2D‐RANS model: A case study for an AWAKEN site

Abstract The power performance and the wind velocity field of an onshore wind farm are predicted with machine learning models and the pseudo‐2D RANS model, then assessed against SCADA data. The wind farm under investigation is one of the sites involved with the American WAKE experimeNt (AWAKEN). The performed simulations enable predictions of the power capture at the farm and turbine levels while providing insights into the effects on power capture associated with wake interactions that operating upstream turbines induce, as well as the variability caused by atmospheric stability. The machine learning models show improved accuracy compared to the pseudo‐2D RANS model in the predictions of turbine power capture and farm power capture with roughly half the normalized error. The machine learning models also entail lower computational costs upon training. Further, the machine learning models provide predictions of the wind turbulence intensity at the turbine level for different wind and atmospheric conditions with very good accuracy, which is difficult to achieve through RANS modeling. Additionally, farm‐to‐farm interactions are noted, with adverse impacts on power predictions from both models.

17 WIND ENERGY↗
DOE OSTI2021

Strongly Interacting Matter Under Rotation: An Introduction

Ultrarelativistic collisions between heavy nuclei briefly generate the quark-gluon plasma (QGP), a new state of matter characterized by deconfined par- tons last seen microseconds after the Big Bang. The properties of the QGP are of intense interest, and a large community has developed over several decades, to pro- duce, measure and understand this primordial plasma. The plasma is now recog- nized to be a strongly-coupled fluid with remarkable properties, and hydrodynamics is commonly used to quantify and model the system. An important feature of any fluid is its vorticity, related to the local angular momentum density; however, this degree of freedom has received relatively little attention because no experimental signals of vorticity had been detected. Thanks to recent high-statistics datasets from experiments with precision tracking and complete kinemetic coverage at collider energies, hyperon spin polarization measurements have begun to uncover the vor- ticity of the QGP created at the Relativistic Heavy Ion Collider. The injection of this new degree of freedom into a relatively mature field of research represents an enormous opportunity to generate new insights into the physics of the QGP. The community has responded with enthusiasm, and this book (to be published as a volume of Lecture Notes in Physics series by Springer) represents some of the diverse lines of inquiry into aspects of strongly interacting matter under rotation

Becattini, Francesco↗
DOE OSTI2024

Formally Verified ZTA Requirements for OT/ICS Environments with Isabelle/HOL

The clean energy transformation includes the integration of distributed energy resources with the power grid, which has led to a substantial increase in the complexity of power grids infrastructure and the underlying operational technology environment. Power grids infrastructure represents an operational technology environment that has become a system of systems, integrating heterogeneous devices which are both software-and hardware-intensive; as a result, there are increasing demands to exploit advances in the commodity of software-hardware infrastructures to improve energy systems requirements such as cybersecurity and resilience. In such a setting, system requirements at different levels mix, which leads to vulnerabilities and undesirable outcomes. The use of formal methods to characterize and prove system requirements removes ambiguity, increases automation, and provides high levels of assurance and reliability. In this paper, we contribute a methodology and a framework for the system-level verification of zero trust architecture requirements in operational technology environments. We define a formal specification for the core functionalities of operational technology environments, the corresponding invariants, and security proofs. Of particular note is our modular approach for the formal verification of asynchronous interactions in operational technology environments. The formal specification and the proofs have been mechanized using the interactive theorem proving environment Isabelle/HOL.

formal methods↗
DOE OSTI2023

Binary collisions of dark matter blobs

We describe the model-independent mechanism by which dark matter and dark matter structures heavier than ~ 8 × 10 11 GeV form binary pairs in the early Universe that spin down and merge both in the present and throughout the Universe’s history, producing potentially observable signals. Sufficiently dense dark objects will dominantly collide through binary mergers instead of random collisions. We detail how one would estimate the merger rate accounting for finite size effects, multibody interactions, and friction with the thermal bath. We predict how mergers of dark dense objects could be detected through gravitational and electromagnetic signals, noting that such mergers could be a unique source of high frequency gravitational waves. We rule out objects whose presence would contradict observations of the CMB and diffuse gamma-rays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

On unitarity of tree-level string amplitudes

Four-particle tree-level scattering amplitudes in string theory are magically consistent with unitarity, reflected in the non-trivial fact that beneath the critical dimension, the residues of the amplitudes on massive poles can be expanded in partial waves with all positive coefficients. While this follows (rather indirectly) from the no-ghost theorem, the simplicity of the statement and its fundamental importance for the physical consistency of string theory begs for a more direct and elementary understanding. In this note we take a step in this direction by presenting a new expression for the partial wave coefficients of string amplitudes, given by surprisingly simple double/triple contour integrals for open/closed strings. This representation allows us to directly prove unitarity of all superstring theories in D ≤ 6 spacetime dimensions, and can also be used to determine various asymptotics of the partial waves at large mass levels.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Neutrino oscillation prospects with a dual-baseline beam from BNL to SNOLAB and SURF

The Electron-Ion Collider (EIC) is a next-generation accelerator primarily designed to study the internal structure of nucleons through high-precision electron-hadron collisions. In this work, we explore the feasibility of employing a 1 MW fraction of the EIC proton beam to generate a high-intensity GeV-scale neutrino beam for long-baseline oscillation studies. We have simulated proton-target interactions and optimize the resulting neutrino fluxes for water-based liquid scintillator (WbLS) detectors located at distinct baselines of 900 km and at 2900 km. Oscillation analyses performed with GLoBES show that extended baselines allow access to multiple oscillation maxima, significantly enhancing sensitivity to leptonic CP violation. The study also examines the interplay between matter effects and the intrinsic CP violating phase in shaping observable asymmetries. We note that simplified systematics and no backgrounds are used in this analysis to establish the baseline physics potential. These results suggest that the EIC proton beam could provide a novel and complementary source for precision neutrino physics, extending the scientific reach of the EIC program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Right-handed neutrinos and U(1) X symmetry-breaking

In [1] we proposed a model for Heterotic F-theory duality with Wilson line symmetry-breaking and a 4 + 1 split of the F-theory spectral divisor. One goal of this note is to call attention to the existence of right-handed neutrinos in our F-theory model. As pointed out in section 4 of [2] such existence may be evidence for the U(1) X -symmetry that remains after the Higgsing of E 8 via E 8 $\Rightarrow$ SU(5) gauge ⊕ [SU(4) ⊕ U(1) X ] Higgs occasioned by the 4 + 1 split of the spectral divisor. In addition, as a result of the $\mathbb{Z}$ 2 -action that supports the Wilson line we argue that the U(1) X -symmetry is, in fact, broken to $\mathbb{Z}$ 2 -matter parity. Finally we identify co-dimension 3 singularities which determine Yukawa couplings for the MSSM matter fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Rescuing a black hole in the large- q coupled SYK model

In this paper, we develop a general effective theory for two copies of the Sachdev-Ye-Kitaev (SYK) model with a time-dependent bilinear coupling. For a quantum quench problem with an initial state of the thermofield double state, we show how the evolution of the system is described by a complex reparametrization field with a classical Hamiltonian. We study correlation functions in this system and compare the large-q theory with the bulk low energy effective theory. In particular, we study the special case of a “rescued black hole”, which describes how a time-evolved thermofield double state can evolve to the ground state of a coupled SYK model by a carefully tuned time-dependent coupling. In the low energy region, there is a holographic dual interpretation, which is a geometry that crosses over from an eternal black hole to a global AdS2 vacuum. This family of geometries allow us to access the bulk region that would be the black hole interior without the rescue process. By comparing the large-q and low energy theory, we find that even in the low energy region the deviation from the low energy theory cannot be neglected if the rescue process starts late. This provides evidence that the low energy effective theory of the bulk fails near the inner horizon of the black hole. We note the possibility of a connection to a two-dimensional analog of the higher-dimensional black hole singularity.

2D Gravity↗