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DOE OSTI2011

MICROWAVE OBSERVATIONS OF EDGE-ON PROTOPLANETARY DISKS: PROGRAM OVERVIEW AND FIRST RESULTS

We are undertaking a multi-frequency Expanded Very Large Array (EVLA) survey of edge-on protoplanetary disks to probe the growth of solids in each disk, sedimentation of such material into the disk midplane, and the connection of these phenomena to the planet formation process. The projection of edge-on disk systems along our line of sight enables a study of the vertical stratification of large grains with fewer model dependencies than would be required for disks that are more face-on. Robust studies of the spatial distribution of grains up to {approx}1 cm in size are possible with the wavelength range and sensitivity of the EVLA. In this contribution, we describe target selection and observational strategies. First results concerning the Class 0 source IRAS 04368+2557 (L1527 IRS) are presented, including a study of this source's 8.46 GHz continuum variability over short and long time baselines and an indication that its protoplanetary disk may have a dearth of pebble-sized grains.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

A rapid embodied carbon assessment tool for priority materials

Embodied carbon limits within building materials are a driving factor in global trade, generating new research and analysis tools in industry. These product assessments, which require utilizing life-cycle assessment (LCA) across broad supply chains, can be expensive, time and data-intensive, and subject to significant variations. Existing methods and tools, such as specific environmental product declarations, typically do not capture these variations and dynamics in supply and manufacturing. Moreover, models and tools must enable stakeholders to assess customized supply chains and future scenarios. In this study, we present the Rapid Embodied Carbon Assessment and Target-setting for Emissions-intensive Materials (REDuCE) tool for building materials. We developed a tool that allows users to select production technologies, transportation mode and distances, concrete carbonation, fuel sources, and regional electricity mixes to supply customization for cement and concrete produced and consumed in California. We generated and integrated a material demand model using residential building stock projections. We provide the user with a wide range of mitigation alternatives through low-carbon production pathways, material use efficiency, transportation modes, and projected electricity grid mixes. In a case study application through four mitigation scenarios, we find emission savings up to 80% by maximizing user mitigation alternatives, primarily driven by reductions in material use intensities. This work represents a foundation for expanding LCA and embodied carbon tools to better enable stakeholders to rapidly and accurately assess customized supply chains while meeting trade requirements.

building materials↗

DOE OSTI2021

Improving deep learning-based protein distance prediction in CASP14

Abstract Motivation Accurate prediction of residue–residue distances is important for protein structure prediction. We developed several protein distance predictors based on a deep learning distance prediction method and blindly tested them in the 14th Critical Assessment of Protein Structure Prediction (CASP14). The prediction method uses deep residual neural networks with the channel-wise attention mechanism to classify the distance between every two residues into multiple distance intervals. The input features for the deep learning method include co-evolutionary features as well as other sequence-based features derived from multiple sequence alignments (MSAs). Three alignment methods are used with multiple protein sequence/profile databases to generate MSAs for input feature generation. Based on different configurations and training strategies of the deep learning method, five MULTICOM distance predictors were created to participate in the CASP14 experiment. Results Benchmarked on 37 hard CASP14 domains, the best performing MULTICOM predictor is ranked 5th out of 30 automated CASP14 distance prediction servers in terms of precision of top L/5 long-range contact predictions [i.e. classifying distances between two residues into two categories: in contact (<8 Angstrom) and not in contact otherwise] and performs better than the best CASP13 distance prediction method. The best performing MULTICOM predictor is also ranked 6th among automated server predictors in classifying inter-residue distances into 10 distance intervals defined by CASP14 according to the precision of distance classification. The results show that the quality and depth of MSAs depend on alignment methods and sequence databases and have a significant impact on the accuracy of distance prediction. Using larger training datasets and multiple complementary features improves prediction accuracy. However, the number of effective sequences in MSAs is only a weak indicator of the quality of MSAs and the accuracy of predicted distance maps. In contrast, there is a strong correlation between the accuracy of contact/distance predictions and the average probability of the predicted contacts, which can therefore be more effectively used to estimate the confidence of distance predictions and select predicted distance maps. Availability and implementation The software package, source code and data of DeepDist2 are freely available at https://github.com/multicom-toolbox/deepdist and https://zenodo.org/record/4712084#.YIIM13VKhQM. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Phenotypic redshifts with self-organizing maps: A novel method to characterize redshift distributions of source galaxies for weak lensing

Wide-field imaging surveys such as the Dark Energy Survey (DES) rely on coarse measurements of spectral energy distributions in a few filters to estimate the redshift distribution of source galaxies. In this regime, sample variance, shot noise, and selection effects limit the attainable accuracy of redshift calibration and thus of cosmological constraints. We present a new method to combine wide-field, few-filter measurements with catalogues from deep fields with additional filters and sufficiently low photometric noise to break degeneracies in photometric redshifts. The multiband deep field is used as an intermediary between wide-field observations and accurate redshifts, greatly reducing sample variance, shot noise, and selection effects. Our implementation of the method uses self-organizing maps to group galaxies into phenotypes based on their observed fluxes, and is tested using a mock DES catalogue created from N-body simulations. Here, it yields a typical uncertainty on the mean redshift in each of five tomographic bins for an idealized simulation of the DES Year 3 weak-lensing tomographic analysis of σ Δz = 0.007, which is a 60 per cent improvement compared to the Year 1 analysis. Although the implementation of the method is tailored to DES, its formalism can be applied to other large photometric surveys with a similar observing strategy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Microscopic force driving the photoinduced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe 2

Photoinduced phase transitions can have complex and intriguing behaviors more than material ground-state dynamics. Understanding the underlying mechanism can help us to design new ways to manipulate the materials. A variety of mechanisms has been proposed to explain the photoinduced phase transitions of IrTe 2 , but a consensus has yet to be reached. Here, we study the photo-induced phase transitions of IrTe 2 by performing the real-time time-dependent density functional theory (rt-TDDFT) simulations in combination with the occupation constrained DFT method. We reveal that the microscopic driving force for the photo-induced phase transitions arises from the tendency to lower the energy levels occupied by the excited carriers, through the increase or decrease of the associated atomic pair distances, depending on whether the newly occupied states are antibonding or bonding states, respectively. The geometric constraints between different bonds represented by the Poisson ratio can bring together different tendencies from different atomic pairs, thus forming a complex intriguing dynamic picture depending on the intensity of the excitation. Furthermore, we also find that phonons don't play a primary role, but can assist the phase transition. These findings imply that one can control the structural phase transitions by selectively exciting photocarriers into designated atomic states using appropriate photon sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

DarkSide-50 532-day dark matter search with low-radioactivity argon

The DarkSide-50 direct-detection dark matter experiment is a dual-phase argon time projection chamber operating at Laboratori Nazionali del Gran Sasso. This paper reports on the blind analysis of a (16 660 ± 270) kg d exposure using a target of low-radioactivity argon extracted from underground sources. Additionally, we find no events in the dark matter selection box and set a 90% C.L. upper limit on the dark matter–nucleon spin-independent cross section of 1.14×10 -44 cm 2 (3.78 × 10 -44 cm 2 , 3.43×10 -43 cm 2 ) for a WIMP mass of 100 GeV/c 2 (1 TeV/c 2 , 10 TeV/c 2 ).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

SU-E-QI-20: A Review of Advanced PET and CT Image Features for the Evaluation of Tumor Response

Purpose: To review the literature in using quantitative PET and CT image features for the evaluation of tumor response. Methods: We reviewed and summarized more than fifty papers that use advanced, quantitative PET/CT image features for the evaluation of tumor response. We also discussed future works on extracting disease-specific features, combining multiple and complementary features in response modeling, delineating tumor in multimodality images, and exploring biological explanations of these advanced features. Results: Advanced PET image features considering spatial information, such as tumor volume, tumor shape, total glycolytic volume, histogram distance, and texture features (characterizing spatial distribution of FDG uptake) have been found more informative than the traditional SUVmax for the prediction of tumor response. Advanced CT features, including volumetric, attenuation, morphologic, structure, and texture descriptors, have also been found advantage over the traditional RECIST and WHO criteria in certain tumor types. Conclusions: Advanced, quantitative FDG PET/CT image features have been shown promising for the evaluation of tumor response. With the emerging multi-modality imaging performed at multiple time points for each patient, it becomes more important to analyze the serial images quantitatively, select and combine both complementary and contradictory information from various sources, for accurate and personalized evaluation of tumor response to therapy.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

An adaptive filtered back-projection for photoacoustic image reconstruction

Purpose: The purpose of this study is to develop an improved filtered-back-projection (FBP) algorithm for photoacoustic tomography (PAT), which allows image reconstruction with higher quality compared to images reconstructed through traditional algorithms. Methods: A rigorous expression of a weighting function has been derived directly from a photoacoustic wave equation and used as a ramp filter in Fourier domain. The authors’ new algorithm utilizes this weighting function to precisely calculate each photoacoustic signal’s contribution and then reconstructs the image based on the retarded potential generated from the photoacoustic sources. In addition, an adaptive criterion has been derived for selecting the cutoff frequency of a low pass filter. Two computational phantoms were created to test the algorithm. The first phantom contained five spheres with each sphere having different absorbances. The phantom was used to test the capability for correctly representing both the geometry and the relative absorbed energy in a planar measurement system. The authors also used another phantom containing absorbers of different sizes with overlapping geometry to evaluate the performance of the new method for complicated geometry. In addition, random noise background was added to the simulated data, which were obtained by using an arc-shaped array of 50 evenly distributed transducers that spanned 160° over a circle with a radius of 65 mm. A normalized factor between the neighbored transducers was applied for correcting measurement signals in PAT simulations. The authors assumed that the scanned object was mounted on a holder that rotated over the full 360° and the scans were set to a sampling rate of 20.48 MHz. Results: The authors have obtained reconstructed images of the computerized phantoms by utilizing the new FBP algorithm. From the reconstructed image of the first phantom, one can see that this new approach allows not only obtaining a sharp image but also showing the correct signal strength of the absorbers. The reconstructed image of the second phantom further demonstrates the capability to form clear images of the spheres with sharp borders in the overlapping geometry. The smallest sphere is clearly visible and distinguishable, even though it is surrounded by two big spheres. In addition, image reconstructions were conducted with randomized noise added to the observed signals to mimic realistic experimental conditions. Conclusions: The authors have developed a new FBP algorithm that is capable for reconstructing high quality images with correct relative intensities and sharp borders for PAT. The results demonstrate that the weighting function serves as a precise ramp filter for processing the observed signals in the Fourier domain. In addition, this algorithm allows an adaptive determination of the cutoff frequency for the applied low pass filter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Background Adaptive Radiation Detection (BARD) v1.0.0

The Background Adaptive Radiation Software can be deployed with static sensors in urban environments. It provides a real-time robust radiation detection based on a unique adaptive learning approach. Local radiation background models are automatically learnt for various environmental conditions, and monitored/re-trained, and selected over time for optimal radiation anomaly detection, informed by source templates directly derived from the data.

Abgrall, Nicolas↗

DOE OSTI2023

Polarization-entangled source for flex-grid C+L-band quantum networks

We demonstrate an ultrabroadband polarization-entangled source integrating both C- and L-band wavelength-selective switches for spectral routing and allocation in a single fiberized setup, verifying high fidelity through tomography of all 150 pairs of 25 GHz-wide channels.

Alshowkan, Muneer↗

DOE OSTI2024

Simulations of Positron Capture at Ce+BAF

We present a capture concept for the continuous wave (CW) polarized positron injector for the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab (Ce+BAF). This two-step concept is based on (1) the generation of bremsstrahlung radiation by a longitudinally polarized electron beam 1 mA, 120 MeV, 90% polarization), passing through a tungsten target, and (2) the production of e+e--pairs by these bremsstrahlung photons in the same target. To provide highly-polarized positron beams (>60% polarization) or high-current positron beams (>1 µA) with low polarization for nuclear physics experiments, the positron source requires a flexible capture system with an adjustable energy selection band. The results of beam dynamics simulations and calculations of the power deposited in the positron capture section are presented.

Ushakov, Andriy↗

DOE OSTI2011

ALTERNATIVE AND ENHANCED CHEMICAL CLEANING: BASIC STUDIES RESULTS FY2010

In an effort to develop and optimize chemical cleaning methods for the removal of sludge heels from High Level Waste tanks, solubility tests have been conducted using nonradioactive, pure metal phases. The metal phases studied included the aluminum phase gibbsite and the iron phases hematite, maghemite, goethite, lepidocrocite, magnetite, and wustite. Many of these mineral phases have been identified in radioactive, High Level Waste sludge at the Savannah River and Hanford Sites. Acids evaluated for dissolution included oxalic, nitric, and sulfuric acids and a variety of other complexing organic acids. The results of the solubility tests indicate that mixtures of oxalic acid with either nitric or sulfuric acid are the most effective cleaning solutions for the dissolution of the primary metal phases in sludge waste. Based on the results, optimized conditions for hematite dissolution in oxalic acid were selected using nitric or sulfuric acid as a supplemental proton source. Electrochemical corrosion studies were also conducted (reported separately; Wiersma, 2010) with oxalic/mineral acid mixtures to evaluate the effects of these solutions on waste tank integrity. The following specific conclusions can be drawn from the test results: (1) Oxalic acid was shown to be superior to all of the other organic acids evaluated in promoting the dissolution of the primary sludge phases. (2) All iron phases showed similar solubility trends in oxalic acid versus pH, with hematite exhibiting the lowest solubility and the slowest dissolution. (3) Greater than 90% hematite dissolution occurred in oxalic/nitric acid mixtures within one week for two hematite sources and within three weeks for a third hematite sample with a larger average particle size. This dissolution rate appears acceptable for waste tank cleaning applications. (4) Stoichiometric dissolution of iron phases in oxalic acid (based on the oxalate concentration) and the formation of the preferred 1:1 Fe to oxalate complex is possible with the addition of a supplemental hydrogen ion source (HNO{sub 3} or H{sub 2}SO{sub 4}) and pH control. (5) Sulfuric acid is nearly twice as effective as nitric acid (on a molar basis) at promoting hematite dissolution in oxalic acid solutions, most likely due to the fact that it is diprotic. (6) The greater the oxalic acid concentration, the greater the demand for supplemental H{sup +} to promote optimal dissolution. Minimum mineral acid concentrations required for optimal oxalic acid utilization based on hematite solubility tests are provided. (7) Corrosion studies conducted (reported elsewhere) with 1 wt.% oxalic acid revealed that carbon steel corrosion rates are manageable at lower mineral acid concentrations (0.1 M HNO{sub 3} and 0.05 M H{sub 2}SO{sub 4}) and lower temperatures (45 C). (8) Proposed conditions for waste tank heel dissolution based on the solubility and corrosion test results are 0.5 wt.% oxalic acid and 0.18 M HNO{sub 3} or 0.09 M H{sub 2}SO{sub 4} at 50 C. (9) The OLI Thermodynamic Model appears to over-predict the solubility of the iron phases studied in oxalic acid and oxalic/nitric acid mixtures. The predictions show better agreement with experimental results at higher pH and in sulfuric/oxalic acid mixtures. (10) Oxalic, nitric, and sulfuric acids are effective at quickly dissolving gibbsite ({ge}86% dissolution in 2 weeks), with oxalic/sulfuric acid mixtures being particularly effective. (11) Limited dissolution tests conducted with carbon steel coupons revealed that the presence of metallic iron can, in some cases, result in dramatically different results. Additional studies in this area are recommended. Based on the current results, the optimal approach for the removal of sludge heels for HLW tanks would include the following steps: (1) removal of the maximum possible amount of heel materials by mechanical means; (2) neutralization and acidification of the heel using dilute mineral acid (This step should promote significant dissolution of certain metal hydroxides and salts, including gibbsite.); and (3) dissolution of the residual heel material at 50 C using an acid mixture containing 0.5 wt.% oxalic acid and 0.18 M nitric acid (This step should dissolve the iron phases.)

36 MATERIALS SCIENCE↗

DOE OSTI2024

Simulations of Positron Capture at Ce+BAF

Ushakov, Andriy↗

DOE OSTI2011

Supernovae, Neutrinos and the Chirality of Amino Acids

A mechanism for creating an enantioenrichment in the amino acids, the building blocks of the proteins, that involves global selection of one handedness by interactions between the amino acids and neutrinos from core-collapse supernovae is defined. The chiral selection involves the dependence of the interaction cross sections on the orientations of the spins of the neutrinos and the 14N nuclei in the amino acids, or in precursor molecules, which in turn couple to the molecular chirality. It also requires an asymmetric distribution of neutrinos emitted from the supernova. The subsequent chemical evolution and galactic mixing would ultimately populate the Galaxy with the selected species. The resulting amino acids could either be the source thereof on Earth, or could have triggered the chirality that was ultimately achieved for Earth’s proteinaceous amino acids.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

THE CHANDRA COSMOS-LEGACY SURVEY: THE z > 3 SAMPLE

We present the largest high-redshift (3 < z < 6.85) sample of X-ray-selected active galactic nuclei (AGNs) on a contiguous field, using sources detected in the Chandra COSMOS-Legacy survey. The sample contains 174 sources, 87 with spectroscopic redshift and the other 87 with photometric redshift (z {sub phot}). In this work, we treat z {sub phot} as a probability-weighted sum of contributions, adding to our sample the contribution of sources with z {sub phot} < 3 but z {sub phot} probability distribution >0 at z > 3. We compute the number counts in the observed 0.5–2 keV band, finding a decline in the number of sources at z > 3 and constraining phenomenological models of the X-ray background. We compute the AGN space density at z > 3 in two different luminosity bins. At higher luminosities (log L (2–10 keV) > 44.1 erg s{sup −1}), the space density declines exponentially, dropping by a factor of ∼20 from z ∼ 3 to z ∼ 6. The observed decline is ∼80% steeper at lower luminosities (43.55 erg s{sup −1} < logL(2–10 keV) < 44.1 erg s{sup −1}) from z ∼ 3 to z ∼ 4.5. We study the space density evolution dividing our sample into optically classified Type 1 and Type 2 AGNs. At log L (2–10 keV) > 44.1 erg s{sup −1}, unobscured and obscured objects may have different evolution with redshift, with the obscured component being three times higher at z ∼ 5. Finally, we compare our space density with predictions of quasar activation merger models, whose calibration is based on optically luminous AGNs. These models significantly overpredict the number of expected AGNs at log L (2–10 keV) > 44.1 erg s{sup −1} with respect to our data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

Stardust, Supernovae and the Chirality of the Amino Acids

A mechanism for creating enantiomerism in the amino acids, the building blocks of the proteins, that involves global selection of one chirality by interactions between the amino acids and neutrinos from core-collapse supernovae is described. The selection involves the dependence of the interaction cross sections on the orientations of the spins of the neutrinos and the 14N nuclei in the amino acids, or in precursor molecules, which in turn couple to the molecular chirality. The subsequent chemical evolution and galactic mixing would ultimately populate the Galaxy with the selected species. The resulting amino acids could either be the source thereof on Earth, or could have triggered the chirality that was ultimately achieved for Earth's amino acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Hanford's Double-Shell Tank AY-102 Recovery Project - 17416

Since at least August 2012, Hanford Tank 241-AY-102 (AY-102) has been leaking from its primary tank into its secondary containment. A pumping plan was developed in 2013 to provide a path forward for recommended remediation actions to be implemented as part of the AY-102 Recovery Project. On March 21, 2014, the Washington State Department of Ecology issued Administrative Order No. 10618 requiring Washington River Protection Solutions and the United States Department of Energy to conduct actions related to and including the removal of waste from AY-102. The three parties agreed to resolve the appeal of the Administrative Order through a Settlement Agreement which addresses the remaining requirements and implements enforceable milestone dates, including initiation of waste retrieval by March 4, 2016 and completion of waste retrieval operations by March 4, 2017. The AY-102 Recovery Project was developed to address the Settlement Agreement requirements. While retrieval of waste from Single-Shell Tanks has been performed at Hanford for decades, retrieval from Double-Shell Tank AY-102 required adaptation of the existing technologies to a new environment on a larger scale than previously encountered. A significant number of obstructions and in-tank equipment limit accessibility to the high source term AY-102 waste and the location of the selected receiver tank required installation of an extensive, heavily-shielded above-ground transfer line. Despite countless challenges and obstacles encountered throughout, the project successfully completed system design, fabrication, installation, testing, and the first phase of operations within a highly compressed, aggressive schedule. Waste retrieval operations in AY-102 commenced on March 3, 2016 and the initial operating phase concluded on April 30. Additional sluicing capability was required to complete the mission and four Extended Reach Sluicers were installed to support the second operating phase, which began on December 8, 2016. As of December 31, 2016, approximately 97% of the original waste volume had been removed, resulting in an estimated remaining waste volume of about 75,000 liters. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

VARIABILITY OF OPTICAL COUNTERPARTS IN THE CHANDRA GALACTIC BULGE SURVEY

We present optical light curves of variable stars consistent with the positions of X-ray sources identified with the Chandra X-ray Observatory for the Chandra Galactic Bulge Survey (GBS). Using data from the Mosaic-II instrument on the Blanco 4 m Telescope at CTIO, we gathered time-resolved photometric data on timescales from ∼2 hr to 8 days over the 3/4 of the X-ray survey containing sources from the initial GBS catalog. Among the light curve morphologies we identify are flickering in interacting binaries, eclipsing sources, dwarf nova outbursts, ellipsoidal variations, long period variables, spotted stars, and flare stars. Eighty-seven percent of X-ray sources have at least one potential optical counterpart. Twenty-seven percent of these candidate counterparts are detectably variable; a much greater fraction than expected for randomly selected field stars, which suggests that most of these variables are real counterparts. We discuss individual sources of interest, provide variability information on candidate counterparts, and discuss the characteristics of the variable population.

79 ASTRONOMY AND ASTROPHYSICS↗