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DOE OSTI2024

Localized basis set for plutonium

The implementation of optimal strictly localized atomic orbitals basis for plutonium (Pu) using norm-conserving pseudopotential density-functional theory (DFT) is presented. The basis set was applied to the α, β, γ, δ, δ', and ε phases of Pu, δ-Pu surface, and δ-PuGa alloys. The computed properties of the Pu phases and δ-Pu surface were in good agreement with both available experimental data and prior DFT calculations based on plane-wave methodologies. Results for the δ-PuGa alloys were also in good agreement with experimental data. Finally, the reliability of the basis set was further demonstrated by using ab initio molecular dynamics to model the diffusion coefficient and activation barrier for atomic diffusion in a δ-PuGa alloy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Emergent local integrals of motion without a complete set of localized eigenstates

Systems where all energy eigenstates are localized are known to display an emergent local integrability, in the sense that one can construct an extensive number of operators that commute with the Hamiltonian and are localized in real space. Here we show that emergent local integrability does not require a set of localized eigenstates to be complete. Given a set of localized eigenstates comprising a nonzero fraction (1 - pf) of the full many-body spectrum, one can construct an extensive number of integrals of motion which are local in the sense that they have nonzero weight in a compact region of real space, in the thermodynamic limit. However, these modified integrals of motion have a “global dressing” whose weight vanishes as ~pf as pf → 0. In this sense, the existence of a nonzero fraction of localized eigenstates is sufficient for emergent local integrability. We discuss the implications of our findings for systems where the spectrum contains delocalized states, for systems with projected Hilbert spaces, and for the robustness of quantum integrability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Quantifying concordance of correlated cosmological data sets

We develop estimators of agreement and disagreement between correlated cosmological data sets. These account for data correlations when computing the significance of both tensions and excess confirmation while remaining statistically optimal. We discuss and thoroughly characterize different approaches commenting on the ones that have the best behavior in practical applications. We complement the calculation of their statistical distribution within the Gaussian model with one estimator that takes non-Gaussianities fully into account. To illustrate the use of our techniques, we apply these estimators to supernovae measurements of the distance-redshift relation, absolutely calibrated by the local distance ladder. The suite of best estimators that we discuss finds results that are in excellent agreement between estimators and find no indications of significant internal inconsistencies in this data set above the 1% probability threshold. Furthermore, this shows the robustness of local determinations of the Hubble constant to features in the distance-redshift relation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Renormalization scale setting for heavy quark pair production in $e^+e^–$ annihilation near the threshold region

Heavy fermion pair production in e + e – annihilation is a fundamental process in hadron physics and is of considerable interest for various phenomena. In this paper, we will apply the principle of maximum conformality (PMC) to provide a comprehensive analysis of these processes. The PMC provides a systematic, unambiguous method for determining the renormalization scales of the QCD coupling constant for single-scale and multiple-scale applications. The resulting predictions eliminate any renormalization scheme-and-scale ambiguities, eliminate the factorial renormalon divergences, and are consistent with the requirements of the renormalization group. It is remarkable that two distinctly different scales are determined by using the PMC for heavy fermion pair production near the threshold region. One scale is the order of the fermion mass m f , which enters the hard virtual corrections, and the other scale is of order v m f , where v is the quark velocity, which enters the Coulomb rescattering amplitude. The PMC scales yield the correct physical behavior and reflect the virtuality of the propagating gluons (photons) for the QCD (QED) processes. Moreover, we demonstrate the consistency of PMC scale setting from QCD to QED. Perfect agreement between the Abelian unambiguous Gell-Mann-Low and the PMC scale-setting methods in the limit of zero number of colors is demonstrated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Berkeley Screen: a set of 96 solutions for general macromolecular crystallization

Using statistical analysis of the Biological Macromolecular Crystallization Database, combined with previous knowledge about crystallization reagents, a crystallization screen called the Berkeley Screen has been created. Correlating crystallization conditions and high-resolution protein structures, it is possible to better understand the influence that a particular solution has on protein crystal formation. Ions and small molecules such as buffers and precipitants used in crystallization experiments were identified in electron density maps, highlighting the role of these chemicals in protein crystal packing. The Berkeley Screen has been extensively used to crystallize target proteins from the Joint BioEnergy Institute and the Collaborative Crystallography program at the Berkeley Center for Structural Biology, contributing to several Protein Data Bank entries and related publications. The Berkeley Screen provides the crystallographic community with an efficient set of solutions for general macromolecular crystallization trials, offering a valuable alternative to the existing commercially available screens. The Berkeley Screen provides an efficient set of solutions for general macromolecular crystallization trials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Challenge data set for macromolecular multi-microcrystallography

A synthetic data set demonstrating a particularly challenging case of indexing ambiguity in the context of radiation damage was generated. This set shall serve as a standard benchmark and reference point for the ongoing development of new methods and new approaches to robust structure solution when single-crystal methods are insufficient. Of the 100 short wedges of data, only the first 36 are currently necessary to solve the structure by `cheating', or using the correct reference structure as a guide. The total wall-clock time and number of crystals required to solve the structure without cheating is proposed as a metric for the efficacy and efficiency of a given multi-crystal automation pipeline.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Mitigating Catastrophic Forgetting in Deep Learning in a Streaming Setting Using Historical Summary

Recent advancements in scientific equipment and the adaptation of electronics and the Internet of Things (IoT) in our everyday lives resulted in large and complex data production at a high rate. Making meaningful and timely knowledge discovery at a modest cost from this big data is difficult for computing power and storage limitations. Training deep learning models incrementally in a streaming setting can help us with overcoming these limitations. However, in a well-known phenomenon named catastrophic forgetting, incrementally trained models increasingly perform poorly on the past data. To mitigate catastrophic forgetting in training in a streaming setting, we propose constructing a historical summary over time and use the summary with newly arrived data during incremental training. We propose various data summarization techniques such as random sampling, micro clustering, coreset computation, and Auto Encoders to counteract catastrophic forgetting. We built a pipeline for incremental training with a historical summary for training deep learning models for streaming data. We demonstrate the effectiveness of historical summary in mitigating catastrophic forgetting using three case studies involving three different deep learning applications: an Artificial Neural Network (ANN) for classification task on MNIST dataset, a language model (RNN-LM) on the WikiText2 dataset, and a Convolutional Neural Network (CNN), ResNet50 to classify the ImageNet dataset. Through the training of the models, we observe that catastrophic forgetting is evident in ANN and CNN but not in an RNN. For the first task, our method recovers up to 47.9% lost accuracy due to catastrophic forgetting. For the third task, the historical summary recovers classification accuracy by up to 25%. For the second task, though there is not proof of catastrophic forgetting, the training performance (PPL) improves by up to 26% with historical summary.

Dash, Sajal↗

DOE OSTI2018

Optimizing Distributed Photovoltaic System Set Points Under Uncertainty

We explore the potential for using dynamic programming (DP) and approximate dynamic programming (ADP) techniques to optimize the set points of distributed photovoltaic (DGPV) inverters under uncertainty about future DGPV deployment. We consider a case where a large (=1MW) system is installed first, and growth in deployment of small rooftop systems is anticipated, but uncertain. We find that for a real feeder (EPRI's J1 feeder), a significant reduction in the number and severity of voltage violations can be expected when DP or ADP is used compared to selecting set points based on the current conditions (the traditional myopic approach). Additionally, we find that using a simple ADP algorithm, sampled backward induction, is more than twice as fast as DP with similar outcomes.

14 SOLAR ENERGY↗

DOE OSTI2021

Albedo Data Sets for Bifacial PV Systems

For use by the PV and financial communities to better estimate the performance and to reduce the risk of bifacial PV systems, data sets of ground albedo and associated meteorological data were developed by using existing measurement network data and data contributed by the PV industry. The data sets include time-series data as well as summary information of tabular monthly and yearly data and plots of monthly and hourly albedo values. Complete information is presented in a user's guide and data are available for download from NREL's DuraMAT website.

albedo↗

DOE OSTI2021

Impacts of Control Set-Points on Battery Energy Storage Performance for Peak Shaving Application

This article presents the impact of battery energy storage system’s (BESS) control triggers on its performance during peak shaving application. With the increasing deployment of BESS for load leveling and grid capacity relief, the sensitivity of BESS performance to its set-points is yet to be investigated. Most utilities have defined thresholds for activating BESS control during peak demand leveling and baseload BESS charging. However, this study shows that without using optimal setpoints for control applications, the BESS can be under-utilized. Simulations results of the peak shaving algorithm implementation in 30-minute time step over a period of 10 years show the impact of different set-points on distribution transformer loading, line and system losses.

battery energy storage system↗

DOE OSTI2023

Tectonic and geological setting influence hot spring microbiology

Hydrothermal systems form at divergent and convergent boundaries of lithospheric plates and within plates due to weakened crust and mantle plumes, playing host to diverse microbial ecosystems. Little is known of how differences in tectonic setting influence the geochemical and microbial compositions of these hydrothermal ecosystems. Here, for this work, coordinated geochemical and microbial community analyses were conducted on 87 high-temperature (>65°C) water and sediment samples from hot springs in Yellowstone National Park, Wyoming, USA ( n = 41; mantle plume setting), Iceland ( n = 41, divergent boundary), and Japan ( n = 5; convergent boundary). Region-specific variation in geochemistry and sediment-associated 16S rRNA gene amplicon sequence variant (ASV) composition was observed, with 16S rRNA gene assemblages being nearly completely distinguished by region and pH being the most explanatory parameter within regions. Several low abundance ASVs exhibited cosmopolitan distributions across regions, while most high-abundance ASVs were only identified in specific regions. The presence of some cosmopolitan ASVs across regions argues against dispersal limitation primarily shaping the distribution of taxa among regions. Rather, the results point to local tectonic and geologic characteristics shaping the geochemistry of continental hydrothermal systems that then select for distinct microbial assemblages. These results provide new insights into the co-evolution of hydrothermal systems and their microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

Texture analysis improves level set segmentation of the anterior abdominal wall

Purpose: The treatment of ventral hernias (VH) has been a challenging problem for medical care. Repair of these hernias is fraught with failure; recurrence rates ranging from 24% to 43% have been reported, even with the use of biocompatible mesh. Currently, computed tomography (CT) is used to guide intervention through expert, but qualitative, clinical judgments, notably, quantitative metrics based on image-processing are not used. The authors propose that image segmentation methods to capture the three-dimensional structure of the abdominal wall and its abnormalities will provide a foundation on which to measure geometric properties of hernias and surrounding tissues and, therefore, to optimize intervention.Methods: In this study with 20 clinically acquired CT scans on postoperative patients, the authors demonstrated a novel approach to geometric classification of the abdominal. The authors’ approach uses a texture analysis based on Gabor filters to extract feature vectors and follows a fuzzy c-means clustering method to estimate voxelwise probability memberships for eight clusters. The memberships estimated from the texture analysis are helpful to identify anatomical structures with inhomogeneous intensities. The membership was used to guide the level set evolution, as well as to derive an initial start close to the abdominal wall.Results: Segmentation results on abdominal walls were both quantitatively and qualitatively validated with surface errors based on manually labeled ground truth. Using texture, mean surface errors for the outer surface of the abdominal wall were less than 2 mm, with 91% of the outer surface less than 5 mm away from the manual tracings; errors were significantly greater (2–5 mm) for methods that did not use the texture.Conclusions: The authors’ approach establishes a baseline for characterizing the abdominal wall for improving VH care. Inherent texture patterns in CT scans are helpful to the tissue classification, and texture analysis can improve the level set segmentation around the abdominal region.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

SU-E-T-72: Commissioning of a Standardized SRS Cone Set: Determination of the Bolus Gap Factors in a Passively Scattered Proton Beam

Purpose: To determine the proton output factors for an SRS cone set using standardized apertures and varied range compensators (bolus blanks); specifically, to determine the best method for modeling the bolus gap factor (BGF) and eliminate the need for patient specific calibrations. Methods: A Standard Imaging A-16 chamber was placed in a Plastic Water phantom to measure the change in dose/MU with different treatment combinations for a proton SRS cone, using standardized apertures and range compensators. Measurements were made with all apertures in the SRS cone set, with four different range compensator thicknesses and five different air gaps between the end of the SRS cone and the surface of the phantom. The chamber was located at iso-center and maintained at a constant depth at the center of modulation for all measurements. Each aperture was placed in the cone to measure the change in MU needed to maintain constant dose at the chamber, as the air gap was increased with different thicknesses of bolus. Results: The dose/MU varied significantly with decreasing aperture size, increasing bolus thickness, or increasing air gap. The measured data was fitted with the lowest order polynomials that accurately described the data, to create a model for determining the change in output for any potential combination of devices used to treat a patient. For a given standardized aperture, the BGF could be described by its constituent factors: the bolus thickness factor (BTF) and the nozzle extension factor (NEF). Conclusion: The methods used to model the dose at the calibration point could be used to accurately predict the change in output for SRS proton beams due to the BGF, eliminating the need for patient specific calibrations. This method for modeling SRS treatments could also be applied to model other treatments using passively scattered proton beams.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2014

WE-E-18A-10: Comparison of Patient Dose and Vessel Visibility Between Antiscatter Grid Removal and Lower Angiographic Radiation Dose Settings for Pediatric Imaging: A Preclinical Investigation

Purpose: To define an alternative to antiscatter grid (ASG) removal in angiographic systems which achieves similar patient dose reduction as ASG removal without degrading image quality during pediatric imaging. Methods: This study was approved by the local institution animal care and use committee (IACUC). Six different digital subtraction angiography settings were evaluated that altered the mAs, (100, 70, 50, 35, 25, 17.5% of reference mAs) with and without ASG. Three pigs of 5, 15, and 20 kg (9, 15, and 17 cm abdominal thickness; smaller than a newborn, average 3 yr old, and average 10 year old human abdomen respectively) were imaged using the six dose settings with and without ASG. Image quality was defined as the order of vessel branch that is visible relative to the injected vessel. Five interventional radiologists evaluated all images. Image quality and patient dose were statistically compared using analysis of variance and receiver operating curve (ROC) analysis to define the preferred dose level and use of ASG for a minimum visibility of 2nd or 3rd order branches of vessel visibility. Results: ASG grid removal reduces dose by 26% with reduced image quality. Only with the ASG present can 3rd order branches be visualized; 100% mAs is required for 9 cm pig while 70% mAs is adequate for the larger pigs. 2nd order branches can be visualized with ASG at 17.5% mAs for all three pig sizes. Without the ASG, 50%, 35% and 35% mAs is required for smallest to largest pig. Conclusion: Removing ASG reduces patient dose and image quality. Image quality can be improved with the ASG present while further reducing patient dose if an optimized radiographic technique is used. Rami Nachabe is an employee of Philips Health Care; Keith Strauss is a paid consultant of Philips Health Care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Toward accurate tooth segmentation from computed tomography images using a hybrid level set model

Purpose: A three-dimensional (3D) model of the teeth provides important information for orthodontic diagnosis and treatment planning. Tooth segmentation is an essential step in generating the 3D digital model from computed tomography (CT) images. The aim of this study is to develop an accurate and efficient tooth segmentation method from CT images. Methods: The 3D dental CT volumetric images are segmented slice by slice in a two-dimensional (2D) transverse plane. The 2D segmentation is composed of a manual initialization step and an automatic slice by slice segmentation step. In the manual initialization step, the user manually picks a starting slice and selects a seed point for each tooth in this slice. In the automatic slice segmentation step, a developed hybrid level set model is applied to segment tooth contours from each slice. Tooth contour propagation strategy is employed to initialize the level set function automatically. Cone beam CT (CBCT) images of two subjects were used to tune the parameters. Images of 16 additional subjects were used to validate the performance of the method. Volume overlap metrics and surface distance metrics were adopted to assess the segmentation accuracy quantitatively. The volume overlap metrics were volume difference (VD, mm{sup 3}) and Dice similarity coefficient (DSC, %). The surface distance metrics were average symmetric surface distance (ASSD, mm), RMS (root mean square) symmetric surface distance (RMSSSD, mm), and maximum symmetric surface distance (MSSD, mm). Computation time was recorded to assess the efficiency. The performance of the proposed method has been compared with two state-of-the-art methods. Results: For the tested CBCT images, the VD, DSC, ASSD, RMSSSD, and MSSD for the incisor were 38.16 ± 12.94 mm{sup 3}, 88.82 ± 2.14%, 0.29 ± 0.03 mm, 0.32 ± 0.08 mm, and 1.25 ± 0.58 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the canine were 49.12 ± 9.33 mm{sup 3}, 91.57 ± 0.82%, 0.27 ± 0.02 mm, 0.28 ± 0.03 mm, and 1.06 ± 0.40 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the premolar were 37.95 ± 10.13 mm{sup 3}, 92.45 ± 2.29%, 0.29 ± 0.06 mm, 0.33 ± 0.10 mm, and 1.28 ± 0.72 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the molar were 52.38 ± 17.27 mm{sup 3}, 94.12 ± 1.38%, 0.30 ± 0.08 mm, 0.35 ± 0.17 mm, and 1.52 ± 0.75 mm, respectively. The computation time of the proposed method for segmenting CBCT images of one subject was 7.25 ± 0.73 min. Compared with two other methods, the proposed method achieves significant improvement in terms of accuracy. Conclusions: The presented tooth segmentation method can be used to segment tooth contours from CT images accurately and efficiently.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

SU-E-I-51: Quantitative Assessment of X-Ray Imaging Detector Performance in a Clinical Setting - a Simple Approach Using a Commercial Instrument

Purpose: To measure and compare the performance of X-ray imaging detectors in a clinical setting using a dedicated instrument for the quantitative determination of detector performance. Methods: The DQEPro (DQE Instruments Inc., London, Ontario Canada) was used to determine the MTF, NPS and DQE using an IEC compliant methodology for three different imaging modalities: conventional radiography (CsI-based detector), general-purpose radioscopy (CsI-based detector), and mammography (a-Se based detector). The radiation qualities (IEC) RQA-5 and RQA-M-2 were used for the CsI-based and a-Se-based detectors, respectively. The DQEPro alleviates some of the difficulties associated with DQE measurements by automatically positioning test devices over the detector, guiding the user through the image acquisition process and providing software for calculations. Results: A comparison of the NPS showed that the image noise of the a-Se detector was less correlated than the CsI detectors. A consistently higher performance was observed for the a-Se detector at all spatial frequencies (MTF: 0.97@0.25 cy/mm, DQE: 0.72@0.25 cy/mm) and the DQE drops off slower than for the CsI detectors. The CsI detector used for conventional radiography displayed a higher performance at low spatial frequencies compared to the CsI detector used for radioscopy (DQE: 0.65 vs 0.60@0.25 cy/mm). However, at spatial frequencies above 1.3 cy/mm, the radioscopy detector displayed better performance than the conventional radiography detector (DQE: 0.35 vs 0.24@2.00 cy/mm). Conclusion: The difference in the MTF, NPS and DQE that was observed for the two different CsI detectors and the a-Se detector reflect the imaging tasks that the different detector types are intended for. The DQEPro has made the determination and calculation of quantitative metrics of X-ray imaging detector performance substantially more convenient and accessible to undertake in a clinical setting.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

SU-E-T-747: The Use of the EQD2 Formalism and Repair Estimates in the Re-Irradiation Setting and Correlation with Patient Follow-Up Data

Purpose: Medical advances have resulted in cancer patients living longer as evidenced by the number of patients seen for possible re-irradiation. Original normal tissue dose volume constraints remain in the re-irradiation setting to minimize normal tissue toxicity. This work correlates estimates of equivalent dose and repair with sequelae. Methods: CNS and GI tract re-irradiation patient follow-up records (including imaging studies) were reviewed with side effects correlated with the calculated EQD2 and repair estimates. Results: Follow-up records for 16 re-irradiation patients with potential overlap to the spinal cord were analyzed. The mean time interval between 1st and last courses was 76.6 months. Three patients underwent a 3rd course of radiotherapy with a mean time interval between 2nd and final courses of 19.7 months. The mean values for assumed repair were 18.8% and 8.3%, respectively. The calculated total EQD2 doses were 48.09Gy and 50.98Gy with and without repair. At a mean follow-up time of 5.0 months, 6 patients were deceased and no records indicate radiation related neurological deficits. The records for 11 patients with potential overlap to the bowel were also analyzed. The mean time interval between 1st and last courses was 105.9 months. The mean value for assumed repair was 15.9%. The calculated total EQD2 doses were 64.96Gy and 70.80Gy with and without repair. At a mean follow-up time of 4.9 months, 6 patients were deceased, one having a potential enteric fistulization of the bladder. Clinical review of the case determined that the fistula was caused by tumor progression and not a side effect of radiotherapy treatments. Conclusion: Application of the EQD2 method in the re-irradiation setting using conservative estimates of repair is presented. Adhering to accepted dose volume limits following this application is demonstrated to be safe through empirical records as limited by this small patient cohort and short follow-up.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-D-202-04: Validation of Deformable Image Registration Algorithms for Head and Neck Adaptive Radiotherapy in Routine Clinical Setting

Purpose: To evaluate the ROI contours and accumulated dose difference using different deformable image registration (DIR) algorithms for head and neck (H&N) adaptive radiotherapy. Methods: Eight H&N cancer patients were randomly selected from the affiliated hospital. During the treatment, patients were rescanned every week with ROIs well delineated by radiation oncologist on each weekly CT. New weekly treatment plans were also re-designed with consistent dose prescription on the rescanned CT and executed for one week on Siemens CT-on-rails accelerator. At the end, we got six weekly CT scans from CT1 to CT6 including six weekly treatment plans for each patient. The primary CT1 was set as the reference CT for DIR proceeding with the left five weekly CTs using ANACONDA and MORFEUS algorithms separately in RayStation and the external skin ROI was set to be the controlling ROI both. The entire calculated weekly dose were deformed and accumulated on corresponding reference CT1 according to the deformation vector field (DVFs) generated by the two different DIR algorithms respectively. Thus we got both the ANACONDA-based and MORFEUS-based accumulated total dose on CT1 for each patient. At the same time, we mapped the ROIs on CT1 to generate the corresponding ROIs on CT6 using ANACONDA and MORFEUS DIR algorithms. DICE coefficients between the DIR deformed and radiation oncologist delineated ROIs on CT6 were calculated. Results: For DIR accumulated dose, PTV D95 and Left-Eyeball Dmax show significant differences with 67.13 cGy and 109.29 cGy respectively (Table1). For DIR mapped ROIs, PTV, Spinal cord and Left-Optic nerve show difference with −0.025, −0.127 and −0.124 (Table2). Conclusion: Even two excellent DIR algorithms can give divergent results for ROI deformation and dose accumulation. As more and more TPS get DIR module integrated, there is an urgent need to realize the potential risk using DIR in clinical.

60 APPLIED LIFE SCIENCES↗