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At least 793 records · Page 44

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DOE OSTI2021

First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

Exceptional properties of high entropy alloys (HEAs) are attributed to the disordered random solid solution of multiple alloying elements. Despite numerous studies, the fundamental understanding at the electronic and atomic levels is still missing. We report a comparative study of four fcc HEAs of NiFeCoCr and NiFeCoCrX (X = Mn, Cu, or Pd) based on ab initio calculations using large supercells with 500 atoms in equal composition. After fully optimizing their structures using the VASP package, their electronic structure, interatomic bonding, partial charge distribution, and mechanical properties are calculated and compared, revealing the intricate interdependence among them. A novel parameter based on the quantum mechanical metric for internal cohesion, the total bond order density (TBOD), is used to interpret the calculated properties. The highest TBOD is found in Cantor alloy NiFeCoCrMn but lower in NiFeCoCrPd. The atomic radii vary depending on their local chemical environment. The resulting lattice distortions is validated experimentally in NiFeCoCrMn and NiFeCoCrPd. Moreover, modeling of Cu and Pd clustering in the supercell shows they have lower total energy in agreement with the observation of Cu-enhanced nano-participates in NiFeCoCrCu and Pd-induced concentration wave in NiFeCoCrPd HEAs.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Prevention of Gynecomastia and Breast Pain Caused by Androgen Deprivation Therapy in Prostate Cancer: Tamoxifen or Radiotherapy?

Purpose: To determine, in a meta-analysis, whether gynecomastia and breast pain rates in men with prostate cancer treated with androgen deprivation therapy (ADT) are reduced if treated with prophylactic radiotherapy (RT) or tamoxifen (TMX). Methods and Materials: The MEDLINE, EMBASE, CANCERLIT, and Cochrane Library databases, as well as proceedings of annual meetings, were systematically searched to identify randomized, controlled studies comparing RT or TMX with observation for men with prostate cancer using ADT. Results: Six RCTs (three RT trials and three TMX trials, N = 777 patients total) were identified that met the study criteria. Pooled results from these RCTs comparing RT vs. observation showed a significant reduction in the incidence of gynecomastia and breast pain rates in patients treated with RT (odds ratio [OR] = 0.21, 95% confidence interval [CI] = 0.12-0.37, p < 0.0001, and OR = 0.34, 95% CI 0.20-0.57, p < 0.0001, respectively). Use of RT resulted in an absolute risk reduction (ARR) of 29.4% and 19.9%, with a number needed to treat (NNT) of 3.4 and 5 to avoid one case of gynecomastia and breast pain, respectively. Pooled results from trials comparing TMX vs. observation showed a statistical benefit for breast pain and gynecomastia in favor of TMX arms (OR = 0.04, 95% CI = 0.02-0.08, p < 0.0001 and OR = 0.07, 95% CI = 0.0-0.14, p < 0.00001). TMX resulted in an ARR = 64.1% and 47.6%, with an NNT of 1.56 and 2.1 to avoid one case of gynecomastia and breast pain, respectively. Considering adverse effects, TMX was 6 times more adverse effects than RT. Conclusions: Our data have shown that both TMX and RT prevented gynecomastia and breast pain in patients with prostate cancer receiving ADT for prostate cancer. Although TMX was two times more effective in preventing gynecomastia, RT should represent an effective and safe treatment option, to take into account mainly in patients with cardiovascular risk factors or thrombotic diathesis.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2025

Multimodal Defect Imaging of Pure Tungsten Components Fabricated via Electron Beam Powder Bed Fusion

The utilization of additive manufacturing (AM) techniques for refractory materials in high-temperature environments has significantly expanded because of the ability to fabricate geometrically complex components. Electron beam powder bed fusion (EB-PBF), which provides lower residual stress, a cleaner vacuum environment, and better efficiency for high melting point, is one of the best-suited AM methods to produce advanced refractory components. However, the property variation attributed to the heterogeneous microstructure and process-induced defects has hindered the widespread adoption of EB-PBF-produced material like tungsten. While numerous in-situ monitoring and defect detection methods have been demonstrated for EB-PBF, a workflow that compares and evaluates process-induced abnormalities from different imaging perspectives is still limited. This study examines a feature-embedded tungsten component manufactured via the EB-PBF process to demonstrate the defect detection capabilities of a multimodal defect imaging workflow. The predefined and process-induced defects are evaluated by harnessing various imaging techniques, including in-situ electron imaging, layerwise near-infrared (NIR) imaging, post-build high-energy x-ray computed tomography (CT), and conventional destructive metallography. The results highlight the strengths and limitations of distinctive defect imaging techniques concerning specific defect types, sizes, and conditions. It was found that electron imaging can provide more abnormal detection capabilities while maintaining a higher measuring accuracy, against the conventional metallography in this case study, compared with NIR and CT imaging techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2025

DNA viruses from different stages of a wastewater treatment plant in southwest Ohio

Wastewater treatment plants (WWTPs) house diverse populations of microbial communities that are dynamic across treatment stages. Although viruses, especially non-pathogenic ones are relatively less studied compared to their bacterial counterparts, they are equally important players in WWTP microbiomes. In this study, we sampled influent, activated sludge, and effluent stages of a WWTP in southwest Ohio to sequence their viral population using multiple displacement amplification (MDA) and metagenomic approaches. We recovered 1003 viral genomes, the majority of which were ssDNA (single-stranded DNA) viruses that formed distinct clusters representing novel species and phylogenetic groups not closely related to known human gut or terrestrial viruses. Additionally, tracking viruses across treatment stages showed several persisted across multiple treatment stages. These results suggest that further studies are needed to understand the persistence of viral populations, particularly non-pathogenic ones, across different stages of WWTPs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Accelerating Noisy VQE Optimization with Gaussian Processes

Hybrid variational quantum algorithms, which combine a classical optimizer with evaluations on a quantum chip, are the most promising candidates to show quantum advantage on current noisy, intermediate-scale quantum (NISQ) devices. The classical optimizer is required to perform well in the presence of noise in the objective function evaluations, or else it becomes the weakest link in the algorithm. We introduce the use of Gaussian Processes (GP) as surrogate models to reduce the impact of noise and to provide high quality seeds to escape local minima, whether real or noise-induced. We build this as a framework on top of local optimizations, for which we choose Implicit Filtering (ImFil) in this study. ImFil is a state-of-the-art, gradient-free method, which in comparative studies has been shown to outperform on noisy VQE problems. The result is a new method: "GP+ImFil". We show that when noise is present, the GP+ImFil approach finds results closer to the true global minimum in fewer evaluations than standalone ImFil, and that it works particularly well for larger dimensional problems. Using GP to seed local searches in a multi-modal landscape shows mixed results: although it is capable of improving on ImFil standalone, it does not do so consistently and would only be preferred over other, more exhaustive, multistart methods if resources are constrained.

Muller, Juliane↗

DOE OSTI2025

Particle Swarm Optimization of Dynamic Load Model Parameters in Large Systems

This paper considers two dynamic load models that are widely used in industry to account for induction motor behavior: CMLD and CLOD. These models must be parametrized for the specific utility system in a general way so that they can be used in planning studies and provide a conservative but realistic representation of load behavior. This study considers a measurement-based approach to tuning both models. The load modeling study compares the response of the tuned models to generic candidate models using historical events. This study considers one area-based subsystem to simplify the modeling approach and reduce the number of models required for simulations. Additionally, because dynamic load models often produce similar results for different sets of parameters, a sensitivity study was conducted to assess the parameter impacts on the voltage response. The sensitivity study covers the parameters that are tuned using event measurements. The process to estimate the parameters uses the particle-swarm optimization algorithm. Overall, the performance of the tuned model more accurately captures recovery voltage, delayed recovery, and settling voltage than its predecessor models while not being overly tuned so that it remains general for peak summer conditions.

dynamic load modeling↗

DOE OSTI2023

An Alternating, Current-Induced Electromagnetic Field for Membrane Fouling and Scaling Control during Desalination of Secondary Effluent from Municipal Wastewater

Membrane treatment of secondary effluent for reuse applications is a promising approach to expand water supplies and provide flexibility to water resources management. However, effective control of membrane fouling and scaling is crucial for cost-effective treatment and system resilience. This study compared the performance of antiscalants to an alternating, current-induced electromagnetic field (EMF) as an alternative pretreatment method to reverse osmosis. Compared to the no-EMF control experiments, the EMF device resulted in 13% higher water recovery and 366% lower flux decline at 60% of water recovery, along with 2–8 times lower precipitation of fouling and scaling, as evidenced by scanning electron microscope, energy dispersive X-ray spectroscopy, and chemical extraction analysis. The combination of the EMF with antiscalant was more effective for reducing membrane fouling and scaling, increasing water recoveries up to 89.3%, as compared to the EMF (67.5%) and antiscalant-only (73.6%) configurations. This is the first study to demonstrate synergistic effects of using an EMF in combination with antiscalants and could lead to lower pretreatment costs. Additional research is required to quantify the economics of this approach and to fully understand the fundamental mechanisms governing fouling and scaling control by an EMF.

42 ENGINEERING↗

DOE OSTI2016

Partitioning Stakeholders for the Economic Valuation of Ecosystem Services: Examples of a Mangrove System

Although the importance of ecosystem services provided by natural forests, especially mangroves, is well known, the destruction of these environments is still ubiquitous and therefore protection measures are urgently needed. The present study compares the current approach of economic valuation of ecosystem services to a proposed one, using a study case of a mangrove system as an example. We suggest that a cost-benefit analysis for economically valuing environmental services should be performed with three additional modifications consisting of (i) a categorization of local stakeholders as demanders of particular ecosystem services, (ii) acknowledgement of the government as one of these demander groups, and (iii) the inclusion of opportunity costs in the valuation. The application of this approach to the mangrove area in the east portion of Great Abaco Island, the Bahamas, reveals that not only the ecosystem services received differ between demander groups, but the monetary benefits and costs are also specific to each of these groups. We show that the economic valuation of the ecosystem should be differentiated for each category, instead of being calculated as a net ‘societal value’ as it is currently. Applying this categorization of demanders enables a better understanding of the cost and benefit structure of the protection of a natural area. The present paper aims to facilitate discussions regarding benefit and cost sharing related to the protection of natural areas.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Couch height–based patient setup for abdominal radiation therapy

There are 2 methods commonly used for patient positioning in the anterior-posterior (A-P) direction: one is the skin mark patient setup method (SMPS) and the other is the couch height–based patient setup method (CHPS). This study compared the setup accuracy of these 2 methods for abdominal radiation therapy. The enrollment for this study comprised 23 patients with pancreatic cancer. For treatments (539 sessions), patients were set up by using isocenter skin marks and thereafter treatment couch was shifted so that the distance between the isocenter and the upper side of the treatment couch was equal to that indicated on the computed tomographic (CT) image. Setup deviation in the A-P direction for CHPS was measured by matching the spine of the digitally reconstructed radiograph (DRR) of a lateral beam at simulation with that of the corresponding time-integrated electronic portal image. For SMPS with no correction (SMPS/NC), setup deviation was calculated based on the couch-level difference between SMPS and CHPS. SMPS/NC was corrected using 2 off-line correction protocols: no action level (SMPS/NAL) and extended NAL (SMPS/eNAL) protocols. Margins to compensate for deviations were calculated using the Stroom formula. A-P deviation > 5 mm was observed in 17% of SMPS/NC, 4% of SMPS/NAL, and 4% of SMPS/eNAL sessions but only in one CHPS session. For SMPS/NC, 7 patients (30%) showed deviations at an increasing rate of > 0.1 mm/fraction, but for CHPS, no such trend was observed. The standard deviations (SDs) of systematic error (Σ) were 2.6, 1.4, 0.6, and 0.8 mm and the root mean squares of random error (σ) were 2.1, 2.6, 2.7, and 0.9 mm for SMPS/NC, SMPS/NAL, SMPS/eNAL, and CHPS, respectively. Margins to compensate for the deviations were wide for SMPS/NC (6.7 mm), smaller for SMPS/NAL (4.6 mm) and SMPS/eNAL (3.1 mm), and smallest for CHPS (2.2 mm). Achieving better setup with smaller margins, CHPS appears to be a reproducible method for abdominal patient setup.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2018

Curcumin differentially affects cell cycle and cell death in acute and chronic myeloid leukemia cells

Curcumin is a phytochemical with potent antineoplastic properties. The antitumoral effects of curcumin in cells derived from chronic or acute myeloid leukemia have been already described. However, a comparative study of the cytostatic and cytotoxic effects of curcumin on chronic and acute myeloid leukemia cells has not yet been performed. In the present study, the cellular effects of curcumin on cell lines derived from chronic or acute myeloid leukemia were examined. Dose and time-response assays were performed with curcumin on HL-60 and K562 cells. Cell viability was evaluated with trypan blue exclusion test and cell death by flow cytometry using a fluorescent molecular probe. Additionally, a cell cycle profile was analyzed, and protein markers of cell cycle progression and cell death were investigated. In the present study, the K562 cells showed a higher sensitivity to the cytostatic and cytotoxic effects of curcumin compared with HL-60. In addition, curcumin induced G1 phase arrest in HL-60 cells and G2/M phase arrest in K562 cells. Furthermore, curcumin-related cell death in HL-60 was associated with the processed forms of caspases-9 and -3 proteins, whereas in K562 cells, both the processed and the unprocessed forms were present. Accordingly, activity of these caspases was significantly higher in HL-60 cells compared with that in K562. In conclusion, curcumin elicits different cellular mechanisms in chronic or acute myeloid leukemia cells and the powerful antitumoral effect was more potent in K562 compared with HL-60 cells.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Recurrent prostate cancer after radical prostatectomy: restaging performance of 18F-choline hybrid PET/MRI

To evaluate the diagnostic performance of a whole-body 18F-choline (FCH) hybrid PET/MRI for prostate cancer patients at biochemical relapse after radical prostatectomy (RP) compared to pelvic multiparametric MRI (mpMRI), one of the standard imaging modality for this patient population. From 2010 to 2016, 58 whole-body FCH PET/MRI studies with mpMRI acquisitions were performed in 53 prostate cancer patients relapsing after curative RP. Median PSA and PSA doubling time (PSA DT) at PET study were 1.5 ng/ml and 6.5 months, respectively. The overall positivity rate of FCH PET/MRI was 58.6% (n = 34), dropping to 44% in patients with a PSA ≤ 2 ng/ml (n = 36). Median PSA values in positive and negative PET/MRI studies were 2.2 ng/ml and 0.8 ng/ml, respectively, with no differences in PSA DT (6.5 vs. 6.6 months). A PSA value ≥ 1.5 ng/ml was a significant predictor of positivity on PET/MRI studies. Compared to PET, mpMRI identified more local relapses (17 vs. 14, p = 0.453) while PET outperformed whole-body Dixon MRI for regional (16 vs. 9, p = 0.016) and distant (12 vs. 6, p = 0.031) metastases. Compared to pelvic mpMRI, the treatment approach turned out to be influenced more frequently using whole-body FCH hybrid PET/MRI studies (58.6% vs. 38%). In prostate cancer patients with biochemical recurrence after RP, whole-body FCH PET/MRI achieved a higher detection rate of nodal/distant metastases compared to pelvic mpMRI alone, increasing the change of treatment strategy by more than 20%.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

Standardized verification of the C YCLUS fuel cycle simulator

Many nuclear fuel cycle simulators can analyze transitions from once-through to advanced nuclear fuel cycles. Verification studies compare various fuel cycle analysis tools to test agreement and identify sources of difference. A recent verification study, Feng et al. (2016) established transition scenario test case specifications and accordingly evaluated national laboratory nuclear fuel cycle simulators, DYMOND, VISION, ORION, and MARKAL. This work verifies the performance of C YCLUS , the agent-based, open-source fuel cycle simulator, using the test case specifications in Feng et. al. We report, C YCLUS demonstrates agreement with the results from the previous verification study. Minor differences reflect intentional, detailed material tracking in the C YCAMORE reactor module. These results extend the example results in Feng et al. to further enable future verification of additional nuclear fuel cycle simulation tools.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Effect of hydrogenation on magnetic and electronic behaviour of Pr-Ni

Magnetic and electronic properties of PrNi and PrNi-H have been investigated by using first principles approach. The ground state of both the compounds is base-centered orthorhombic CrB structure. Calculations are performed using full potential linearized augmented plane wave plus local orbitals (FP-L/APW) method including spin-polarization within the frame work of density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). The hydrogen stored in PrNi, i.e., PrNi-H has been studied to analyze the effective changes in magnetic moments and electronic structures in comparison to PrNi. A comparative study of the density of states in both the compounds has also been presented.

36 MATERIALS SCIENCE↗

DOE OSTI2017

A Comparison of Different NDE Signal Processing Techniques Based on Waveform Entropies Applied to Long Fiber Graphite/Epoxy Plates

This study compares different approaches for imaging the internal architecture of graphite/epoxy composites using backscattered ultrasound. Two cases are studied. In the first, near-surface defects in a thin graphite/epoxy plates are imaged. The same backscattered waveforms were used to produce peak-to-peak, logarithm of signal energy, as well as entropy images of different types. All of the entropy images exhibit better border delineation and defect contrast than the either peak-to-peak or logarithm of signal energy. The best results are obtained using the joint entropy of the backscattered waveforms with a reference function. Two different references are examined. The first is a reflection of the insonifying pulse from a stainless steel reflector. The second is an approximate optimum obtained from an iterative parametric search. The joint entropy images produced using this reference exhibit three times the contrast obtained in previous studies. These plates were later destructively analyzed to determine size and location of near-surface defects and the results found to agree with the defect location and shape as indicated by the entropy images. In the second study, images of long carbon graphite fibers (50% by weight) in polypropylene thermoplastic are obtained as a first step toward ultrasonic determination of the distributions of fiber position and orientation.

Entropy Imaging↗

DOE OSTI2017

Comparative Analysis and Considerations for PV Interconnection Standards in the United States and China

The main objectives of this report are to evaluate China's photovoltaic (PV) interconnection standards and the U.S. counterparts and to propose recommendations for future revisions to these standards. This report references the 2013 report Comparative Study of Standards for Grid-Connected PV System in China, the U.S. and European Countries, which compares U.S., European, and China's PV grid interconnection standards; reviews various metrics for the characterization of distribution network with PV; and suggests modifications to China's PV interconnection standards and requirements. The recommendations are accompanied by assessments of four high-penetration PV grid interconnection cases in the United States to illustrate solutions implemented to resolve issues encountered at different sites. PV penetration in China and in the United States has significantly increased during the past several years, presenting comparable challenges depending on the conditions of the grid at the point of interconnection; solutions are generally unique to each interconnected PV installation or PV plant.

14 SOLAR ENERGY↗

DOE OSTI2023

Very High Efficiency Dedicated Outdoor Air System Field Site Re-Evaluation

The study reported here evaluated the long-term performance of Very High Efficiency (VHE) Dedicated Outside Air Systems (DOASs) installed at eight sites that participated in field evaluation studies performed by the Northwest Energy Efficiency Alliance (NEEA) and Institute for Market Transformation (IMT) from 2015 through 2020. The study compared the energy performance of the systems in 2021-2022 to the findings of the original evaluation. It also evaluated the indoor environmental quality (IEQ) as perceived by occupants and building operator feedback before and after the system conversion. The findings of the study are important for building owners and managers who are considering adopting VHE DOASs. The study found that the systems: (1) consistently saved energy over the long term, (2) improved occupant comfort, and (3) received positive feedback from building operators. All of the sites had similar or improved energy savings over the pre-conversion system compared to the original evaluation savings, and only one site had a small reduction in energy savings. The sites averaged 48 percent whole site energy savings compared to the pre-conversion system. The continued energy performance of these sites provides strong evidence that the energy savings achieved by VHE DOAS retrofits will be sustained long term. The study also investigated the changes in occupant comfort resulting from the VHE DOAS retrofit. Responses to a survey sent to the sites’ occupants revealed that the conversion resulted in a better indoor environment for the occupants. Most respondents reported that their satisfaction increased, and dissatisfaction decreased post-conversion. Overall occupants were 43 percent more satisfied and 30 percent less dissatisfied post-conversion compared to pre-conversion. The study's findings suggest that a VHE DOAS can be a solution to improve the energy efficiency, reduce energy costs, and increase occupant comfort in buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2013

Study of epitaxial lateral overgrowth of semipolar (1 1 − 2 2) GaN by using different SiO{sub 2} pattern sizes

Graphical abstract: - Highlights: • We examine comparative studies of semipolar ELO-GaN film. • Semipolar ELO-GaN film was grown by three step growth method. • The achievement of smooth surface morphology of semipolar ELO-GaN. • The crystal and optical properties was significantly improved by ELO process. - Abstract: We investigated the growth mode and the crystal properties of lateral epitaxial overgrowth (LEO) semipolar (1 1 − 2 2) GaN by using the various SiO{sub 2} pattern sizes of 6, 8, 10 and 12 μm with the window width of 4.0 μm. By using three-step growth technique, we successfully obtained the fully-coalescenced semipolar (1 1 − 2 2) LEO-GaN films regardless of the SiO{sub 2} pattern sizes. However, the coalescence thickness of LEO-GaN film was decreased with decreasing SiO{sub 2} pattern size, indicating that the coalescence of semipolar (1 1 − 2 2) GaN was easily formed by decreasing the pattern size of SiO{sub 2} mask. The full width at half maximums (FWHMs) of X-ray rocking curves (XRCs) of LEO-GaN films decreased with increasing SiO{sub 2} pattern size. In the pattern size of 4 × 10 μm, we achieved the minimum XRCs FWHM of 537 and 368 arc s with two different X-ray incident beam directions of [1 1 − 2 − 3] and [1 − 1 0 0], respectively. Moreover, the photoluminescence bandedge emission of semipolar (1 1 − 2 2) GaN was 45 times increased by LEO process. Based on these results, we concluded that the LEO pattern size of 4 × 10 μm would effectively decrease crystal defects of semipolar (1 1 − 2 2) GaN epilayer, resulting in an improvement of the optical properties.

36 MATERIALS SCIENCE↗