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At least 199 records · Page 11

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DOE OSTI2024

A robust spectral element implementation of the $k - τ$ RANS model in Nek5000/NekRS

The $k - ω$ Reynolds Averaged Navier Stokes (RANS) model is one of the industry standard approaches for modeling of turbulent flows. It performs better than the $k - ϵ$ model for low Reynolds number flows and is also more suitable for boundary layers with adverse pressure gradients. Major drawback of the model, however, is that the asymptotic value of $ω$ at the walls is singular, necessitating the use of a contrived “sufficiently” large value for $ω$ as the boundary condition for its transport equation. Here, this invariably leads to the solution being sensitive to near wall grid spacing. While an acceptable solution for low order (finite volume) methods, the excessive near wall gradients lead to persistent numerical stability issues in high order codes. To alleviate the problem, specifically in the context of the high order spectral element code Nek5000, a regularized $k - ω$ approach was formulated in our prior work (Tomboulides et al., 2018). The formulation, however, relies on the use of wall distance and its gradients for modeling the closure terms and can pose problems for simulations in complex geometries. This work presents a novel implementation of the $k - τ$ RANS model in Nek5000, where $τ = 1/ω$, eliminating the need for regularization, owing to the asymptotically bounded behavior of the source terms in the $τ$ transport equation, and also eliminating dependence on wall distance. Robustness and stability of the $k - τ$ model is ensured through implicit treatment of the source terms and their careful numerical implementation and demonstrated through several cases aimed at verification and validation. Studies include both canonical and engineering relevant problems, viz., turbulent channel flow, pipe flow, backward facing step, flow over NACA 0012 airfoil and flow in a T-junction. Results from the $k - τ$ model are shown to be consistent with regularized $k - ω$ model and also with the $k - ω$ SST model in OpenFOAM (for select studies). Comparison with experimental data is also shown, where available, to bolster validation efforts for the $k - τ$ model implementation through prediction of key turbulent quantities of interest.

Nek5000↗

DOE OSTI2017

Evaluation of various carbon blacks and dispersing agents for use in the preparation of uranium microspheres with carbon

A comparison study on carbon blacks and dispersing agents was performed to determine their impacts on the final properties of uranium fuel kernels with carbon. The main target compositions in this internal gelation study were 10 and 20 mol % uranium dicarbide (UC 2 ), which is UC 1.86 , with the balance uranium dioxide. After heat treatment at 1900 K in flowing carbon monoxide in argon for 12 h, the density of the kernels produced using a X-energy proprietary carbon suspension, which is commercially available, ranged from 96% to 100% of theoretical density (TD), with full conversion of UC to UC 2 at both carbon concentrations. However, higher carbon concentrations such as a 2.5 mol ratio of carbon to uranium in the feed solutions failed to produce gel spheres with the proprietary carbon suspension. The kernels using our former baseline of Mogul L carbon black and Tamol SN were 90–92% of TD with full conversion of UC to UC 2 at a variety of carbon levels. Raven 5000 carbon black and Tamol SN were used to produce 10 mol % UC2 kernels with 95% of TD. However, an increase in the Raven 5000 concentration led to a kernel density below 90% of TD. Raven 3500 carbon black and Tamol SN were used to make very dense kernels without complete conversion to UC 2 . Lastly, the selection of the carbon black and dispersing agent is highly dependent on the desired final properties of the target kernels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Optimal field-splitting algorithm in intensity-modulated radiotherapy: Evaluations using head-and-neck and female pelvic IMRT cases

To develop an optimal field-splitting algorithm of minimal complexity and verify the algorithm using head-and-neck (H and N) and female pelvic intensity-modulated radiotherapy (IMRT) cases. An optimal field-splitting algorithm was developed in which a large intensity map (IM) was split into multiple sub-IMs (≥2). The algorithm reduced the total complexity by minimizing the monitor units (MU) delivered and segment number of each sub-IM. The algorithm was verified through comparison studies with the algorithm as used in a commercial treatment planning system. Seven IMRT, H and N, and female pelvic cancer cases (54 IMs) were analyzed by MU, segment numbers, and dose distributions. The optimal field-splitting algorithm was found to reduce both total MU and the total number of segments. We found on average a 7.9 ± 11.8% and 9.6 ± 18.2% reduction in MU and segment numbers for H and N IMRT cases with an 11.9 ± 17.4% and 11.1 ± 13.7% reduction for female pelvic cases. The overall percent (absolute) reduction in the numbers of MU and segments were found to be on average −9.7 ± 14.6% (−15 ± 25 MU) and −10.3 ± 16.3% (−3 ± 5), respectively. In addition, all dose distributions from the optimal field-splitting method showed improved dose distributions. The optimal field-splitting algorithm shows considerable improvements in both total MU and total segment number. The algorithm is expected to be beneficial for the radiotherapy treatment of large-field IMRT.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2015

The Impact of Near-term Climate Policy Choices on Technology and Emissions Transition Pathways

This paper explores the implications of delays associated with currently formulated climate policies (compared to optimal policies) for long-term transition pathways to limit climate forcing to 450ppm CO2e on the basis of the AMPERE Work Package 2 model comparison study. The paper highlights the critical importance of the 2030-2050 period for ambitious mitigation strategies. In this period, the most rapid shift to non-greenhouse gas emitting technology occurs. In the delayed response emissions mitigation scenarios, an even faster transition rate in this period is required to compensate for the additional emissions before 2030. Our physical deployment measures indicate that, without CCS, technology deployment rates in the 2030-2050 period would become considerably high. Yet the presence of CCS greatly alleviates the challenges to the transition particularly after the delayed climate policies. The results also highlight the critical role that bioenergy and CO2 capture and storage (BECCS) could play. If this technology is available, transition pathways exceed the emissions budget in the mid-term, removing the excess with BECCS in the long term. Excluding either BE or CCS from the technology portfolio implies that emission reductions need to take place much earlier.

Emissions Pathway↗

DOE OSTI2017

Comparison of ANN (MLP), ANFIS, SVM, and RF models for the online classification of heating value of burning municipal solid waste in circulating fluidized bed incinerators

Highlights: • A rapid, cost-effective, and comparative methodology was proposed to evaluate the HVs of burning MSW online. • Models ranked in descending order of performance are ANFIS, RF, SVM, MLP. • A well trained model is capable of characterizing the variation trend of HVs accurately. - Abstract: The heating values, particularly lower heating values of burning municipal solid waste are critically important parameters in operating circulating fluidized bed incineration systems. However, the heating values change widely and frequently, while there is no reliable real-time instrument to measure heating values in the process of incinerating municipal solid waste. A rapid, cost-effective, and comparative methodology was proposed to evaluate the heating values of burning MSW online based on prior knowledge, expert experience, and data-mining techniques. First, selecting the input variables of the model by analyzing the operational mechanism of circulating fluidized bed incinerators, and the corresponding heating value was classified into one of nine fuzzy expressions according to expert advice. Development of prediction models by employing four different nonlinear models was undertaken, including a multilayer perceptron neural network, a support vector machine, an adaptive neuro-fuzzy inference system, and a random forest; a series of optimization schemes were implemented simultaneously in order to improve the performance of each model. Finally, a comprehensive comparison study was carried out to evaluate the performance of the models. Results indicate that the adaptive neuro-fuzzy inference system model outperforms the other three models, with the random forest model performing second-best, and the multilayer perceptron model performing at the worst level. A model with sufficient accuracy would contribute adequately to the control of circulating fluidized bed incinerator operation and provide reliable heating value signals for an automatic combustion control system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Low-Pressure Flow Chemistry of CuAAC Click Reaction Catalyzed by Nanoporous AuCu Membrane

Click chemistry has been widely used in bioconjugation, polymer synthesis, and the development of new anticancer drugs. Here, we report a nanoporous membrane made of AuCu alloy nanowires, which can effectively catalyze copper(I)-catalyzed 1,3-dipolar cycloaddition between azide and terminal alkyne (CuAAC) in flow condition with pressure less than one bar. Comparison studies of the nanowires before and after the reaction using X-ray photoelectron spectroscopy reveal Cu(0) and Cu(I) are main species that promote the reaction. This simple strategy can be used to synthesize a variety of compounds with triazole linkage and extended to gram level chemical production.

catalyst↗

DOE OSTI2019

Understanding the Activity and Enantioselectivity of Acetyl-Protected Aminoethyl Quinoline Ligands in Palladium-Catalyzed β-C(sp 3 )–H Bond Arylation Reactions

Chiral acetyl-protected aminoalkyl quinoline (APAQ) ligands were recently discovered to afford highly active and enantiose-lective palladium catalysts for the arylation of methylene C(sp 3 )-H bonds, and herein, we investigate the origins of these heightened properties. Unprecedented amide-bridged APAQ-Pd dimers were predicted by DFT calculations and were con-firmed by single crystal X-ray diffraction studies. Comparison of structural features between APAQ-Pd complexes and an acetyl-protected aminoethyl pyridine APAPy-Pd complex strongly suggests that the high activity of the former originates from the presence of the quinoline ring which slows the formation of the off-cycle palladium dimer. Furthermore, steric topographic maps for a representative subset of monomeric, monoligated palladium complexes allowed us to draw a unique parallel between the 3-dimensional structures of these catalysts and their reported asymmetric induction in β-C(sp 3 )-H bond arylation reactions. Lastly, cooperative non-covalent interactions present between the APAQ ligand and the substrate were identified as a crucial factor for imparting selectivity between chemically equivalent methylenic C(sp 3 )-H bonds prior to con-certed metalation deprotonation activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Comparative Analysis of Report-Back of Research Results Strategies for Personal Chemical Exposure Data

Background. Report-back of research results (RBRR) is ethically supported and highly requested by participants yet lacks broadly transferable guidelines for RBRR. Effective RBRR must be responsive to target audience needs and may not be addressed by a ‘one-size-fits-all’ approach. Objective. Within a subset of our 19 studies on RBRR, we had the unique opportunity to carry out a comparative analysis of RBRR strategies across cohorts with similar development and evaluation methods, yet distinct in life stage, geography, number and type of chemicals assessed, and community contexts. Methods. We highlight key outcomes from three environmental health studies: an ongoing New York, NY cohort (Fair Start; n=486) and a Detroit, MI cohort (CLEAR; n=34) assessing exposure to ambient urban pollution during pregnancy, and a longitudinal cohort in Houston, TX (Houston-3H) following Hurricane Harvey (n=312). Focus group and survey data were analyzed to identify lessons learned and explore how RBRR supports understanding of environmental health. Results. Commonalities emerged in RBRR development, design, organization, and data visualization, as well as in how RBRR can contribute to an understanding of health-environment connections. Differences included preferences for individual versus community level findings, as well as distinguishable contextual considerations. For pregnancy cohorts, messaging was framed with cultural sensitivity, and to avoid unintended consequences of parental guilt due to prenatal exposures. In the post-disaster Houston-3H study, participants requested additional transparency regarding sampling design and study rationale. Significance. All RBRR case studies reported chemicals without known regulatory or health guidelines, so results were contextualized within the study population. Participants across cohorts requested multi-study comparisons to better understand their results beyond their communities. While foundational RBRR elements (e.g. plain language, graphic organizers) may supersede cohort-specific differences, RBRR should be personalized to encompass perceptions of health across different life-stage, cultural, and environmental contexts.

Vogel, Taylor J.↗

DOE OSTI2016

Detecting sulphate aerosol geoengineering with different methods

Sulphate aerosol injection has been widely discussed as a possible way to engineer future climate. Monitoring it would require detecting its effects amidst internal variability and in the presence of other external forcings. Here, we investigate how the use of different detection methods and filtering techniques affects the detectability of sulphate aerosol geoengineering in annual-mean global-mean near-surface air temperature. This is done by assuming a future scenario that injects 5 Tg yr -1 of sulphur dioxide into the stratosphere and cross-comparing simulations from 5 climate models. 64% of the studied comparisons would require 25 years or more for detection when no filter and the multi-variate method that has been extensively used for attributing climate change are used, while 66% of the same comparisons would require fewer than 10 years for detection using a trend-based filter. This then highlights the high sensitivity of sulphate aerosol geoengineering detectability to the choice of filter. With the same trend-based filter but a non-stationary method, 80% of the comparisons would require fewer than 10 years for detection. This does not imply sulphate aerosol geoengineering should be deployed, but suggests that both detection methods could be used for monitoring geoengineering in global, annual mean temperature should it be needed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2010

Nonstoichiometric BiFe{sub 0.9}Ti{sub 0.05}O{sub 3} multiferroic ceramics with ultrahigh electrical resistivity

BiFeO{sub 3}, BiFe{sub 0.9}Ti{sub 0.1}O{sub 3}, and BiFe{sub 0.9}Ti{sub 0.05}O{sub 3} ceramics of relatively high perovskite phase content were prepared for a comparison study. While both BiFe{sub 0.9}Ti{sub 0.1}O{sub 3} and BiFe{sub 0.9}Ti{sub 0.05}O{sub 3} exhibit similarly improved weak ferromagnetism over BiFeO{sub 3}, there exists a major difference in the x-ray diffraction patterns of BiFe{sub 0.9}Ti{sub 0.1}O{sub 3} and BiFe{sub 0.9}Ti{sub 0.05}O{sub 3}, and the leakage current of BiFe{sub 0.9}Ti{sub 0.05}O{sub 3} is decreased by five orders of magnitude from that of BiFe{sub 0.9}Ti{sub 0.1}O{sub 3}. With an ultrahigh electrical resistivity, over 1x10{sup 14} {Omega} cm, BiFe{sub 0.9}Ti{sub 0.05}O{sub 3} ceramic displays an especially low dielectric loss, 0.015 at 100 Hz, a remanent polarization P{sub r} of 0.23 {mu}C/cm{sup 2} and a remanent magnetization M{sub r} of 0.13 emu/g at room temperature. It is proposed that the Fe-deficiency in BiFe{sub 0.9}Ti{sub 0.05}O{sub 3} decreases the amount of Fe{sup 2+} and leads to the ultrahigh electrical resistivity. Nonstoichiometric compositions should receive more attention for developing high quality BiFeO{sub 3} multiferroic materials.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Asymmetric interfacial abruptness in N-polar and Ga-polar GaN/AlN/GaN heterostructures

In this letter, we report on the interfacial abruptness of GaN/AlN/GaN heterostructures with pulsed laser atom probe tomography (APT). The samples were grown by plasma-assisted molecular beam epitaxy (MBE) under both metal-rich and N-rich conditions on both Ga-polar (0001) GaN templates and N-polar (0001) GaN substrates. An NH{sub 3} assisted MBE technique was involved to grow similar Ga-polar and N-polar structures on GaN:Fe substrates and GaN/Al{sub 2}O{sub 3} templates, respectively, for a comparison study. We find in all cases the interface with net positive polarization charge was chemically abrupt, whereas the interface with net negative polarization charge was diffuse. We discuss the implications on device design and performance. These data validate the efficiency of APT in studying interfaces for better performance in devices.

36 MATERIALS SCIENCE↗

DOE OSTI2014

The role of Nb in intensity increase of Er ion upconversion luminescence in zirconia

It is found that Nb co-doping increases the luminescence and upconversion luminescence intensity in rare earth doped zirconia. Er and Yb-doped nanocrystalline samples with or without Nb co-doping were prepared by sol-gel method and thermally annealed to check for the impact of phase transition on luminescence properties. Phase composition and grain sizes were examined by X-ray diffraction; the morphology was checked by scanning- and high-resolution transmission electron microscopes. Both steady-state and time-resolved luminescence were studied. Comparison of samples with different oxygen vacancy concentrations and different Nb concentrations confirmed the known assumption that oxygen vacancies are the main agents for tetragonal or cubic phase stabilization. The oxygen vacancies quench the upconversion luminescence; however, they also prevent agglomeration of rare-earth ions and/or displacement of rare-earth ions to grain surfaces. It is found that co-doping with Nb ions significantly (>20 times) increases upconversion luminescence intensity. Hence, ZrO{sub 2}:Er:Yb:Nb nanocrystals may show promise for upconversion applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Towards enhancing two-dimensional electron gas quantum confinement effects in perovskite oxide heterostructures

We explore the possibility of achieving highly confined two-dimensional electron gas (2DEG) within one single atomic layer through a comprehensive comparison study on three prototypical perovskite heterostructures, LaAlO{sub 3}/ATiO{sub 3} (A = Ca, Sr, and Ba), using first-principles electronic structure calculations. We predict that the heterostructure LaAlO{sub 3}/BaTiO{sub 3} has a highly confined 2DEG within a single atomic layer of the substrate BaTiO{sub 3}, and exhibits relatively higher interfacial charge carrier density and larger magnetic moments than the well-known LaAlO{sub 3}/SrTiO{sub 3} system. The long Ti-O bond length in the ab-plane of the LaAlO{sub 3}/BaTiO{sub 3} heterostructure is responsible for the superior charge confinement. We propose BaTiO{sub 3} as an exceptional substrate material for 2DEG systems with potentially superior properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Bulk- and layer-heterojunction phototransistors based on poly [2-methoxy-5-(2′-ethylhexyloxy-p-phenylenevinylene)] and PbS quantum dot hybrids

The responsivity (R) of a thin film photodetector is proportional to the product of its photo-induced carrier density (n) and mobility (μ). However, when choosing between layer heterojunction (LH) and bulk heterojunction (BH) field-effect phototransistors (FEpTs), it is still unclear which of the two device structures is more conducive to photodetection. A comparison study is performed on the two structures based on polymer and PbS quantum dot hybrids. Both devices exhibit ambipolar behavior, with μ{sub E} ≈ μ{sub H} = 3.7 cm{sup 2} V{sup −1} s{sup −1} for BH-FEpTs and μ{sub H} = 36 cm{sup 2} V{sup −1} s{sup −1} and μ{sub E} = 52 cm{sup 2} V{sup −1} s{sup −1} for LH-FEpTs. Because of the improvements in μ and the channel order degree (α), the responsivity of LH-FEpTs is as high as 10{sup 1 }A/W, which is as much as two orders of magnitude higher than that of BH-FEpTs (10{sup −1}A/W) under the same conditions. Although the large area of the BH improves both the exciton separation degree (β) and n in the BH-FEpT, the lack of an effective transport mechanism becomes the main constraint on high device responsivity. Therefore, LH-FEpTs are better candidates for use as photo detectors, and a “three-high” principle of high α, β, and μ is found to be required for high responsivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Effects of substrate orientation on the growth of InSb nanostructures by molecular beam epitaxy

In this work, the effects of substrate orientation on InSb quantum structure growth by molecular beam epitaxy (MBE) are presented. Motivated by the observation that (411) evolves naturally as a stable facet during MBE crystal growth, comparison studies have been carried out to investigate the effects of the crystal orientation of the underlying GaSb substrate on the growth of InSb by MBE. By depositing InSb on a number of different substrate orientations, namely: (100), (311), (411), and (511), a higher nanostructure density was observed on the (411) surface compared with the other orientations. This result suggests that the (411) orientation presents a superior surface in MBE growth to develop a super-flat GaSb buffer surface, naturally favorable for nanostructure growth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Tuning the magnetoresistance symmetry of Pt on magnetic insulators with temperature and magnetic doping

We present a comparison study of the temperature dependence of the intriguing magnetoresistance (MR) in Pt/YIG (yttrium iron garnet), Pt/YIG BB (the YIG substrate has been bombarded with Ar + ), and Pt/SiO 2 (with different Fe doping levels). With decreasing temperature, the MRs in Pt/YIG and Pt/YIG BB change symmetry from R z = R x > R y at room temperature to R x > R z > R y at low temperature. A similar behavior in both Pt/YIG and Pt/YIG BB implies that the underlying physics is due to magnetic scattering, instead of the pure spin current across the interface. By changing the Fe doping level in the SiO 2 substrate, we can further systematically modulate the symmetry of MR in Pt/SiO 2 (Fe doped). The doping level dependent symmetry can also qualitatively explain the controversy over the MRs of Pt/YIG and similar structures at low temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Operational Modes of a 2.0 MWth Chloride Molten-Salt Pilot-Scale System

The limit of traditional solar-salt thermal stability is around 600 °C with ambient air as the cover gas. Nitrate molten salt concentrating solar power (CSP) systems are currently deployed globally and are considered to be state-of the art heat transfer fluids (HTFs) for present day high-temperature operation. However, decomposition challenges occur with these salts for operation beyond 600 C. Although slightly higher limits may be possible with solar salt, to fully realize SunShot efficiency goals of $15/kWhth HTFs and an LCOE of 6¢/kWh, molten-salt technologies working at higher temperatures (e.g., 650 °C to 750 °C) will require an alternative salt chemistry composition, such as chlorides. In this investigation a 2.0MWth Pilot-scale CSP plant design is developed to assess thermodynamic performance potential for operation up to 720 C. Here, an Engineering Equation Solver (EES) model is developed with respect to 14 state-points from the base of a solar tower at the Sandia National Laboratories, National Solar Thermal Test Facility (NSTTF), to solar receiver mounted 120 ft. above the ground. The system design considers a ternary chloride ternary chloride (20%NaCl/40%MgCl/40%KCl by mol%) salt as the HTF, with 6 hrs. of storage and a 1 MWth primary salt to sCO2 heat exchanger. Preliminary system modelling results indicate a minimum non-dimensional Cv of 60 required for both cold and hot-side throttle recirculation valves for the operational pump operating between speeds of 1800 and 2400 RPM. Further receiver comparison study results suggest that the ternary salt requires an average 15.2% higher receiver flux with a slightly lower calculated receiver efficiency when compared to a binary carnelite salt to achieve a 2.0 MWth desired input power design.

associated liquids↗

DOE OSTI2012

Kepler constraints on planets near hot Jupiters

We present the results of a search for planetary companions orbiting near hot Jupiter planet candidates (Jupiter-size candidates with orbital periods near 3 d) identified in the Kepler data through its sixth quarter of science operations. Special emphasis is given to companions between the 2:1 interior and exterior mean-motion resonances. A photometric transit search excludes companions with sizes ranging from roughly two-thirds to five times the size of the Earth, depending upon the noise properties of the target star. A search for dynamically induced deviations from a constant period (transit timing variations) also shows no significant signals. In contrast, comparison studies of warm Jupiters (with slightly larger orbits) and hot Neptune-size candidates do exhibit signatures of additional companions with these same tests. These differences between hot Jupiters and other planetary systems denote a distinctly different formation or dynamical history.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗