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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

High throughput discovery of enhanced visible photoactivity in Fe–Cr vanadate solar fuels photoanodes

Metal oxide solar absorbers are well suited for photoelectrochemical applications where requisite properties include stability in highly oxidizing environments, in addition to solar energy conversion. Metal vanadates are of particular interest due to their relatively low band gap energies compared to traditional, wide-gap photocatalysts. Concerted efforts on BiVO 4 -based photoanodes have revealed multiple avenues for improving the solar conversion efficiencies for photon energies above 2.5 eV but have not addressed the ultimate performance limitations from the undesirably high band gap energy. Fe and Cr vanadates have a lower band gap and thus a higher potential solar conversion efficiency, although to-date the absorbed 2–2.5 eV photons are not effectively converted to the desired anodic photocurrent. By using combinatorial synthesis and high throughput screening, we demonstrate that cation substitutions with the monoclinic MVO 4 phase (M = Cr, Fe) improves the utilization of photons in this energy range. Given the portfolio of photoanode improvement techniques available, we suggest optimization of (Cr 0.5 Fe 0.5 )VO 4 -based photoanodes as a promising path for enable solar fuel technologies.

14 SOLAR ENERGY↗
DOE OSTI2025

Enabling Scientific Applications with Performance-Portability and High-Productivity for Multi-GPU Programming with JACC.Multi

This work bridges the gap between multi-GPU computing and high-productivity, performance-portable programming solutions. Our goal is to enhance scientific applications with a productive and portable solution—program once, deploy everywhere—for multi-GPU programming with no cost to programmability. To accomplish this, we implemented JACC.Multi, which is part of the Julia for ACCelerators (JACC) performance-portable framework. JACC. Multi is the only high-level, portable metaprogramming solution that targets multi-GPU environments and is integrated in a readily accessible programming language (e.g., Julia language). With transparent GPU-to-GPU communication, JACC. Multi is optimized for scientific application workloads and is portable for NVIDIA and AMD accelerators. For the evaluation, we use two modern multi-GPU systems: Hudson, which features two NVIDIA H100 Hopper GPUs per node, and Frontier, which features four AMD MI250X GPUs per node, each with two Graphics Compute Dies (GCDs) for a total of eight GCDs per node. Additionally, as part of the evaluation, we use JACC (one GPU), MPI+JACC, and JACC. Multi codes that implement well-known and widely used scientific algorithms/kernels such as the conjugate gradient algorithm and an explicit forward Euler solver that requires GPU-to-GPU communication. Overall, JACC. Multi codes achieve better performance than MPI+JACC codes and significant speedups over JACC (one GPU), with up to 1.9× on Hudson and 6× on Frontier.

Valero Lara, Pedro [ORNL] (ORCID:0000000214794310)↗
DOE OSTI2021

Plasma Guns for Magnetized Fuel Targets for PJMIF

In plasma jet driven magneto-inertial fusion (PJMIF) an array of discrete supersonic plasma jets is used to form a spherically imploding plasma liner, which then compresses a magnetized plasma target to fusion conditions. With funding from ARPA-E’s ALPHA program and from Strong Atomics LLC, HyperJet Fusion Corp and HyperV Technologies Corp. previously developed the plasma guns required for an experimental demonstration of the plasma liner formation part of the concept. A 36-gun demonstration of an imploding spherical plasma liner is currently underway on the PLX facility at Los Alamos National Laboratory. This present project addresses the next step required for a complete PJMIF concept, i.e. developing the magnetized plasma target. We proposed to form the target by stagnating a number of magnetized plasma jets in the center of the target chamber. This is accomplished by adding a bias field coil to the plasma liner gun to form a magnetized plasma jet. This experimental development took place at HyperJet in a geometry replicating the bias field environment that will be seen on a PLX port so the results are directly transferrable to the PLX experiment. The objective of this effort was the technical development and characterization of a new magnetized plasma jet using a high-performance, high momentum flux, contoured-gap coaxial plasma gun appropriate for use on the next stage of the PLX experiment. Electromagnetic modeling of the coil indicated the coil was best placed around the aluminum tubes of the gun transmission line, rather than around the chamber port as originally proposed. This maximized field strength in the breech and yielded much better flux linkage between gun electrodes. A 30-turn coil was ultimately implemented, allowing long pulses that could diffuse through the metal walls on the timescale of interest. \machtwo modeling predicted that less capacitance in the main PFN could potentially improve plasma jet velocities due to better matching of the current to the smaller plasma mass and the existing electrode contour designed to suppress blowby. This proved true, as testing showed markedly improved performance when the original 600uF bank was reduced to 400uF. A number of diagnostics were built and/or upgraded in order to characterize the plasma jets, inluding laser interferomtery for density, photodiodes for velocity, Bdot probes for magnetic field measurements, a Triple probe for temperature measurements, and spectroscopy for impurity content. A plasma gun with the 30-turn magnet coil installed, a 70% reduction in gas valve plenum volume, and a 33% reduction in main PFN capacitance produced a dense, high velocity, well magnetized plasma jet. We met or exceeded virtually all of the plasma jet parameter goals. Peak velocity of 135 km/s exceeded the 100 km/s goal by 35%, while the peak density of over 1.0x10 15 cm -3 was 3.3 times the goal of >3.0x10 14 cm -3 . Shot-to-shot repeatability is excellent, with a jitter of less than 300ns observed on the arrival fronts of the photodiode signals from one shot to the next. Average plasma jet lengths of 33cm (at 120km/s) were slightly longer than the 20cm goal, but jets as short as 11.8cm were observed at 135km/s. Mass is much higher than the targeted goal, averaging 106ug per shot compared to 20ug. The magnetic field is still a bit lower than desired, with a maximum to date of ~811G, compared to the goal of 1000G. Average values, though, were typically in the 300-450G range, when measured further downstream after some expected in flight decay. Temperature measurements are still a work in progress. Increasing the B field and completing temperature measurements will be continued on into the ongoing BETHE project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Highly efficient visible-light-induced photocatalytic activity of Bi{sub 2}WO{sub 6}/BiVO{sub 4} heterojunction photocatalysts

Highlights: • Bi{sub 2}WO{sub 6}/BiVO{sub 4} heterojunction photocatalysts were obtained using hydrothermal method. • Physicochemical properties played a significant role on photocatalytic efficiency. • Bi{sub 2}WO{sub 6}/BiVO{sub 4} heterogeneous structures were greatly enhanced for degradation of MB. • A tentative mechanism of charge transfer process in MB degradation was proposed. - Abstract: The Bi{sub 2}WO{sub 6}/BiVO{sub 4} heterojunction photocatalysts were synthesized by hydrothermal method. Physical properties of the heterojunction photocatalyst samples were studied by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) techniques. The XRD results indicated that BiVO{sub 4} retain monoclinic and tetragonal structures, while Bi{sub 2}WO{sub 6} presented as orthorhombic structure. The Brunauer, Emmett and Teller (BET) adsorption–desorption of nitrogen gas for specific surface area determination at the temperature of liquid nitrogen was performed on all samples. UV–vis diffuse reflectance spectra (UV–vis DRS) were used to identify the absorption range and band gap energy of the heterojunction photocatalysts. The photocatalytic performance of Bi{sub 2}WO{sub 6}/BiVO{sub 4} heterojunction photocatalysts was studied via the photodegradation of methylene blue (MB) under visible light irradiation. The results indicated that the heterojunction photocatalyst at 0.5:0.5 mole ratio of Bi{sub 2}WO{sub 6}:BiVO{sub 4} shows the highest photocatalytic activity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Point-node gap structure of the spin-triplet superconductor UTe 2

In this work, low-temperature electrical and thermal transport, magnetic penetration depth, and heat capacity measurements were performed on single crystals of the actinide superconductor UTe 2 to determine the structure of the superconducting energy gap. Heat transport measurements performed with currents directed along both crystallographic a and b axes reveal a vanishingly small residual fermionic component of the thermal conductivity. The magnetic field dependence of the residual term follows a rapid, quasilinear increase consistent with the presence of nodal quasiparticles, rising toward the a -axis upper critical field where the Wiedemann-Franz law is recovered. Together with a quadratic temperature dependence of the magnetic penetration depth up to T / T c = 0.3 , these measurements provide evidence for an unconventional spin-triplet superconducting order parameter with point nodes. Millikelvin specific heat measurements performed on the same crystals used for thermal transport reveal an upturn below 300 mK that is well described by a divergent quantum-critical contribution to the density of states (DOS). Modeling this contribution with a T - 1 / 3 power law allows restoration of the full entropy balance in the superconducting state and a resultant cubic power law for the electronic DOS below T c , consistent with the point-node gap structure determined by thermal conductivity and penetration depth measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Mechanism for Acetone and Crotonaldehyde Production during Steam Reforming of Ethanol over La 0.7 Sr 0.3 MnO 3–x Perovskite: Evidence for a Shared C4 Aldol Addition Intermediate

Here a mechanistic study was conducted on the catalytic conversion of ethanol over La 0.7 Sr 0.3 MnO 3–x perovskite catalysts in the presence and absence of water. The study sought insights into the path of C–C coupling toward acetone and crotonaldehyde and also into clarifying whether the lack of previous reports of C–C coupling over La 0.7 Sr 0.3 MnO 3–x (100) could be due to a “pressure gap”. Several types of experiments were performed at 400–800 K: flow experiments with a torr range reactant gas flown over La 0.7 Sr 0.3 MnO 3–x powders; ultra-high vacuum experiments with continuous gas exposures to a La 0.7 Sr 0.3 MnO 3–x (100) single-crystal sample; and torr range continuous gas exposures to a La 0.7 Sr 0.3 MnO 3–x (100) single-crystal sample. When ethanol and water were flown over La 0.7 Sr 0.3 MnO 3–x powders at 400–800 K, the products detected were ethene, acetaldehyde, acetone, crotonaldehyde, CO, CO 2 , and H 2 . Acetone was catalytically produced over both the La 0.7 Sr 0.3 MnO 3–x powder and the La 0.7 Sr 0.3 MnO 3–x (100) single-crystal sample at temperatures of 700–800 K when reaction conditions were on the order of 1 Torr of reactant gas and with an excess of water relative to ethanol (1 ethanol/9 water). Isotopic labeling with deuterium was used to gain insights into the C–C coupling reaction mechanism and paths in species with three and four carbons (C 3 and C 4 species). Additionally, steady-state isotopic transient kinetic analysis (SSITKA) experiments + simulations using carbon labeling of the ethanol feed were performed. Three mechanistic paths were considered for the C–C coupling step: the first two paths, A and B, involve coupling between two intermediates which are both in oxygen vacancies; and the third path, C, involves coupling between one intermediate in an oxygen vacancy and one intermediate outside of an oxygen vacancy. The results suggest that the dominant path to the C 3 product, acetone, depends on the conditions. The less active path (attributed to path A or B) occurs at 600–700 K and involves coupling between two irreversibly bound species. The more active path (attributed to path C) requires an excess of water, becomes dominant at 600–800 K, and involves coupling between one irreversibly bound species and one reversibly bound species. Based on these various observations from experiments and simulations, an elementary step is proposed for acetone formation involving a previously unreported C 4 transition state that is formed after aldol addition. Density functional theory calculations were performed based on this hypothesis, and it confirmed that this specific and previously unreported aldol addition path to acetone does exist and that this path consistent with the experimental data. In this path, C–C formation occurs to create a C 4 intermediate that is bound to an oxygen vacancy, then a hydrogen transfer with C–C bond breaking occurs that results in the production of the acetone molecule. The proposed mechanism is also consistent with the experimental observation that acetone formation has a greater than first-order dependence on the water vapor pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional

Here, we assess the performance of seven exchange–correlation functionals (some with and some without a Hubbard U correction) for their ability (i) to predict band gaps of silicon, diamond, and Li-ion battery cathode materials, (ii) to localize hole polarons and predict delithiation energies in Li-ion battery cathode materials, and (iii) to predict transition levels of charge carriers of doped silicon and diamond. Both local and hybrid exchange–correlation functionals were tested. The local functionals tend to underestimate band gaps and delocalize polarons. The hybrid functionals very often give a good description of both properties, but they may not be practical for calculations involving large unit cells, large ensembles, or dynamics, and therefore a local functional with a Hubbard U correction is often used (giving the method called DFT+U), where the value of a parameter U is adjusted according to the system and the property being investigated. Keeping in mind the importance of computational cost and the undesirability of having to adjust an empirical parameter for each system or property of interest, we recently developed a local functional, namely HLE17, to try to accurately predict band gaps and excitation energies, and we validated it using mostly main-group solids and molecules. Here we test the performance of HLE17 for its ability to predict band gaps and localize polarons in other solid-state materials, and we compare its performance to that of popular local functionals (PBE, PBEsol, and TPSS), a range-separated hybrid functional with screened exchange (HSE06), and DFT+U. We find that HLE17 predicts more accurate band gaps than other local functionals and can localize holes as polarons, which other local functionals usually fail to do, and for a number of cases it is comparable in performance quality to Hubbard-corrected functionals without the need for system-specific parametrization and to hybrid functionals without the high cost. Because HLE17 does not predict accurate lattice constants, we use the single-point method of quantum chemistry, where the geometry is optimized with one functional and the band gap is calculated with HLE17, or we perform calculations with the lattice constants obtained by TPSS and both the fractional intracell coordinates and the electronic structure obtained by HLE17 (a new method denoted HLE17\\TPSS). In particular, we performed calculations by HLE17//TPSS, HLE17//HSE06, HLE17//DFT+U, and HLE17\\TPSS, and these methods usually agree well with each other and give values similar to experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Modeling of gap conductance for LWR fuel rods applied in the BISON code

A new gap conductance model is proposed in this study as a combination of Toptan’s model and the Ross-Stoute model. A variance-based sensitivity analysis is performed to understand how simulation results depend on all input parameters of the proposed model. Additionally, new modeling options (e.g. fill gas thermal conductivity, temperature jump distance, thermal accommodation coefficient, etc.) are added into the nuclear fuel performance code, BISON. The need for further investigation of the gap heat transfer between fuel and cladding in BISON motivated this study to evaluate its impact on the code’s predictions. New gap conductance modeling is proposed. A series of integral-effects validation tests is performed: (1) to demonstrate the impact of the proposed model on the code’s fuel temperature predictions at the beginning of life and through the reactor’s life; (2) to ensure that the proposed model is capable of accurately modeling gap heat transfer characteristics in real-world problems; and (3) to investigate the impact of the estimation of fission gas release on the fuel temperature predictions with the proposed model. Overall, the results indicate that the proposed gap conductance model improves BISON’s predictions.

42 ENGINEERING↗
NASA NTRSDate not supplied

NASA Environmental Control and Life Support Technology Development for Exploration: 2020 to 2021 Overview

This paper provides an overview of NASA supported activities developing Environmental Control and Life Support (ECLSS) technologies in the following capability areas: life support, environmental monitoring, fire safety, and logistics. NASA has been refining technology needs for deep space missions including Gateway, lunar surface, Mars transit, and Mars surface missions. Validating technologies in relevant environments, both in low earth orbit (LEO) and ground tests is critical in understanding technology performance and long duration performance. On-orbit and ground tests inform NASA’s technology decisions to fill exploration gaps. NASA has multiple technology projects across the technology readiness spectrum with potential to fill or partially fill exploration gaps. For each capability area, this paper will describe select capability gaps, NASA technology project maturation over the past year, and how key performance parameters (KPPs) are being used to measure the degree of capability gap closure. KPPs are evolving but they still provide a useful measure in communicating progress and identifying development needs to fill exploration gaps. The intent is to provide a very high-level overview describing the strategic approach to gap closure and provide references to additional technical details, progress, and KPPs.

Life Support↗
DOE OSTI2023

Improving materials property predictions for graph neural networks with minimal feature engineering *

Graph neural networks (GNNs) have been employed in materials research to predict physical and functional properties, and have achieved superior performance in several application domains over prior machine learning approaches. Recent studies incorporate features of increasing complexity such as Gaussian radial functions, plane wave functions, and angular terms to augment the neural network models, with the expectation that these features are critical for achieving a high performance. Here, we propose a GNN that adopts edge convolution where hidden edge features evolve during training and extensive attention mechanisms, and operates on simple graphs with atoms as nodes and distances between them as edges. As a result, the same model can be used for very different tasks as no other domain-specific features are used. With a model that uses no feature engineering, we achieve performance comparable with state-of-the-art models with elaborate features for formation energy and band gap prediction with standard benchmarks; we achieve even better performance when the dataset size increases. Although some domain-specific datasets still require hand-crafted features to achieve state-of-the-art results, our selected architecture choices greatly reduce the need for elaborate feature engineering and still maintain predictive power in comparison.

42 ENGINEERING↗
DOE OSTI2019

Low cost modular plasma system for reforming of natural gas

The initial aim of this project was to develop a low-cost compact, modularly scalable, point of use, on demand production system for the reforming of natural gas (NG) into products such as acetylene, hydrogen and other related hydrocarbons. Based on a pulsed dielectric barrier discharge (DBD), the fast rising voltage pulses produced by the system causes the dielectric breakdown of the gas to lag behind the rapid voltage increase so that a voltage greater than the static breakdown voltage of the gas, called an overvoltage, is briefly attained. The century long commercial use of the DBD discharge to push the highly endothermic oxygen to ozone reaction served as an additional motivation. The project meets the recommendations of the National Research Council 2007 report on plasma science for a greater investment in low temperature plasma science and engineering. An important finding is that the method investigated has a high specific energy requirement (SER) of the order of 1,000 to 5,000 kWh per kg of hydrogen, and a corresponding low efficiency of only ~0.1 to 0.5% of converting electrical into chemical (ΔH, ΔG) energy. This compares unfavorably with 52 kWh/kgH 2 required for NG thermal plasma reforming, or a pulsed spark discharge, Lotfalipour et. al, and Gao et. al. (For comparison electrolysis of water into hydrogen and oxygen gas requires only 45 to 80kWh/kgH 2 ). This project garnered data with different reactor configurations, materials, gases and mixtures including NG, methane, hydrogen, propane, argon, nitrogen and air, gap sizes ranging from 0.5 to 4.1 mm, electrode areas from 5 to 460 cm, voltages to 27 kV, pulse frequencies to 20 kHz and peak currents into the hundreds of amperes, temperatures to 625 °C and pressures from 15 mbar to 2 bar. An SRS 300 residual gas analyzer (RGA) yielded quadrupole mass spectrometry (QMS) data on the reformate. To analyze the data we extended the public domain software OpenChrom®, Wenig, to QMS data, yielding accurate identification and quantitative data on reformate products. This extension of OpenChrom® is applicable beyond this project and is a significant contribution to the general community of researchers. The documentation is available on the internet, see Whitlock, and a copy has been appended to this report. The main product of methane and natural gas plasma reforming is hydrogen, constituting ~90% of the products, followed by 1% to 10% ethane, propane, ethylene, acetylene and isobutene. Neopentane, propene, butane and pentane constitute less than 1 % of product. Adding a nickel catalyst increases the selectivity for hydrogen. Carbon nanosheets (graphene), a product of commercial interest, were synthesized by plasma reforming of acetylene at low pressure. The reformate analysis shows hat saturated and branched hydrocarbons are favored compared with unsaturated and linear hydrocarbons. For example, ethane, propane, iso-butane, 2-methyl butane, and 2-methyl pentane are produced in higher amounts compared with unsaturated and linear components. At low pressure acetylene and ethylene production rate is higher and propane production lower. We developed a recirculating system in which hydrogen is removed through a permeable membrane as fast as it is being produced by the reactor and the remaining products are recirculated at a high flow rate of several liters per minute. This keeps the concentration of H 2 in the reactor low, while achieving a total output concentration of 79%, high enough for pressure swing adsorption to be used for further purification. The recirculating system could be used with other gas reforming technologies. We report on four different reactors,1) a spark discharge reactor, 2) a standard DBD cylindrical reactor, 3) a small DBD reactor where catalyst powder can be quickly loaded onto a carrier to investigate the effect of the plasma on the catalyst and the effectiveness of the of the catalyst in promoting gas reformation and 4) a configurable DBD reactor to study the performance effects of dielectric selection, electrode gap distance, and electrode/dielectric interface on plasma reactor operation. This project achieved a commercializable 1kW plasma system including reactors a plasma pulse generator and a gas supply module.

03 NATURAL GAS↗
DOE OSTI2014

Automated qualification and analysis of protective spark gaps for DC accelerators

Protective spark gaps are used in the high voltage multiplier column of a 3 MeV DC Accelerator to prevent excessive voltage build-ups. Precise gap of 5 mm is maintained between the electrodes in these spark gaps for obtaining 120 kV± 5 kV in 6 kg/cm{sup 2} SF{sub 6} environment which is the dielectric medium. There are 74 such spark gaps used in the multiplier. Each spark gap has to be qualified for electrical performance before fitting in the accelerator to ensure reliable operation. As the breakdown voltage stabilizes after a large number of sparks between the electrodes, the qualification process becomes time consuming and cumbersome. For qualifying large number of spark gaps an automatic breakdown analysis setup has been developed. This setup operates in air, a dielectric medium. The setup consists of a flyback topology based high voltage power supply with maximum rating of 25 kV. This setup works in conjunction with spark detection and automated shutdown circuit. The breakdown voltage is sensed using a peak detector circuit. The voltage breakdown data is recorded and statistical distribution of the breakdown voltage has been analyzed. This paper describes details of the diagnostics and the spark gap qualification process based on the experimental data. (author)

43 PARTICLE ACCELERATORS↗
NASA NTRSDate not supplied

NASA Environmental Control and Life Support Technology Development for Exploration: 2020 to 2021 Overview

This paper provides an overview of NASA supported activities developing Environmental Control and Life Support (ECLSS) technologies in the following capability areas: life support, environmental monitoring, fire safety, and logistics. NASA has been refining technology needs for deep space missions including Gateway, lunar surface, Mars transit, and Mars surface missions. Validating technologies in relevant environments, both in low earth orbit (LEO) and ground tests is critical in understanding technology performance and long duration performance. On-orbit and ground tests inform NASA’s technology decisions to fill exploration gaps. NASA has multiple technology projects across the technology readiness spectrum with potential to fill or partially fill exploration gaps. For each capability area, this paper will describe select capability gaps, NASA technology project maturation over the past year, and key performance parameters (KPPs). KPPs are evolving but they still provide a useful measure in communicating progress and identifying development needs to fill exploration gaps. The intent is to provide a very high-level overview describing the projects that are supporting gap closure and provide references to additional technical details, progress, and KPPs.

James Lee Broyan↗
NASA NTRSDate not supplied

NASA Environmental Control and Life Support Technology Development for Exploration: 2020 to 2021 Overview

This PowerPoint presentation supports the following paper submission's abstract (STRIVES 20210015025). This paper provides an overview of NASA supported activities developing Environmental Control and Life Support (ECLSS) technologies in the following capability areas: life support, environmental monitoring, fire safety, and logistics. NASA has been refining technology needs for deep space missions including Gateway, lunar surface, Mars transit, and Mars surface missions. Validating technologies in relevant environments, both in low earth orbit (LEO) and ground tests is critical in understanding technology performance and long duration performance. On-orbit and ground tests inform NASA’s technology decisions to fill exploration gaps. NASA has multiple technology projects across the technology readiness spectrum with potential to fill or partially fill exploration gaps. For each capability area, this paper will describe select capability gaps, NASA technology project maturation over the past year, and key performance parameters (KPPs). KPPs are evolving but they still provide a useful measure in communicating progress and identifying development needs to fill exploration gaps. The intent is to provide a very high-level overview describing the projects that are supporting gap closure and provide references to additional technical details, progress, and KPPs.

Life Support↗
DOE OSTI2022

The Feasibility and the Benefits of the Advanced Nuclear Fuel Pellet Designs with Radially Varying Fuel Zoning and Burnable Poison Concentration (Final Summary Report)

As part of the work supported by the US Department of Energy (DOE) Office of Nuclear Energy (NE) Gateway for Accelerated Innovation in Nuclear (GAIN) FY 2021 Voucher, Exelon Generation, now Constellation, and Oak Ridge National Laboratory (ORNL) entered into a cooperative research and development agreement (CRADA) to evaluate and assess the feasibility and impact of various conceptual advanced nuclear fuel pellet designs (ANFPDs). The objective of this project was to perform modeling and simulation and analyses using the advanced modeling and simulation capabilities of VERA/BISON, developed by DOE, to determine the viability and benefits of numerous advanced nuclear fuel pellet design concepts in terms of fuel cycle costs, operational safety, and margin improvement. Whereas the detailed coupled neutronic and thermal hydraulic analyses performed using VERA provided in-depth knowledge in terms of fuel cycle performance, the detailed VERA results were used in subsequent fuel performance analyses using BISON. These subsequent analyses focused on several key fuel performance criteria, such as peak fuel centerline temperature (FCT), fission gas release (FGR), gap closure, plenum pressure, and cladding hoop stress. These key fuel performance criteria were analyzed for some of the conceptual fuel designs and were compared with the results obtained for UO 2 fuel. The results provided detailed information to enable better understanding of the performance of the fuel types analyzed. Understanding the advantage of loading these conceptual fuel designs into the core is important not only to Constellation but also to the entire light-water reactor (LWR) fleet in the United States.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Effective Missing Value Imputation Methods for Building Monitoring Data

To understand behaviors of natural and man-made events, such as energy consumption of buildings, which accounts for 40% of energy uses in the US, we deploy automated monitoring devices to record periodic observations. However, such experimental and observation data often contains problems and irregularities that have to be cleaned up before analyses. Due to various conditions affecting sensor operations, the communication channels, recording steps, or the recording media, the recorded data might have missing values, errors, or anomalous values. An effective way to clean up these problems is to replace these missing values, errors and anomalous values with expected values, a process generally known as imputation. In this work, we survey commonly used missing value imputation techniques and compare their performance on a set of building monitoring data. To compare the different types of sensor measurements with widely varying characteristics, we use normalized root mean squared error (NRMSE) as the key metric for the effectiveness of the imputation methods. We additionally consider periodicity and run time when considering comparing methods. Through extensive testing, we find that for small gap sizes, up to 8 consecutive missing values, linear interpolation performs the best; for larger gaps stretching up to 48 consecutive missing values, K-nearest neighbors provides the most accurate imputations; for even larger gaps, more computational intensive methods, such as matrix factorization, achieve the smallest NRMSE. Additionally, we observe that these computationally intensive algorithms not only provide accurate imputations for large gaps, but are also more robust across all types of sensors.

Cho, B↗
DOE OSTI2017

High-Pressure Band-Gap Engineering in Lead-Free Cs 2 AgBiBr 6 Double Perovskite

Novel inorganic lead-free double perovskites with improved stability are regarded as alternatives to state-of-art hybrid lead halide perovskites in photovoltaic devices. The recently discovered Cs2AgBiBr6 double perovskite exhibits attractive optical and electronic features, making it promising for various optoelectronic applications. However, its practical performance is hampered by the large band gap. In this work, remarkable band gap narrowing of Cs2AgBiBr6 is, for the first time, achieved on inorganic photovoltaic double perovskites through high pressure treatments. Moreover, the narrowed band gap is partially retainable after releasing pressure, promoting its optoelectronic applications. This work not only provides novel insights into the structure–property relationship in lead-free double perovskites, but also offers new strategies for further development of advanced perovskite devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗