Search NASA⌕ Search

SEARCH · Search NASA

Results for “model analyses”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8

Realization of flat bands by lattice intercalation in kagome metals

Recently there has been intense interest in kagome metals, which are expected to host flat bands (FBs). However, the observed “FBs” are not flat over the whole two-dimensional Brillouin zone and overlap strongly with other bands. In fact, the FB does not truly exist in a default d-orbital kagome lattice, and the conditions for its existence in kagome metals are unknown. Here, based on tight-binding model analyses of the interplay between orbital and lattice symmetry, we establish such conditions. Additionally, we show that for a single d-orbital kagome lattice assuming large crystal field splitting (CFS), only the d z 2 orbital gives rise to a FB, while d xy , d x 2 -y 2 , d x⁢z , and d yz orbitals can only produce a FB with a rotated d-orbital basis so that they conform with the underlying kagome lattice symmetry. Most importantly, we demonstrate that both conditions of d-orbital rotation and large CFS can be ideally satisfied by intercalating the kagome lattice with a hexagonal sublattice without disrupting the destructive interference of FB wave function. Furthermore, we propose layered metalorganic frameworks as promising candidate kagome metals to realize FBs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Strongly enhanced Rashba splittings in an oxide heterostructure: A tantalate monolayer on BaHfO 3

In the two-dimensional electron gas emerging at the transition metal oxide surface and interface, various exotic electronic ordering and topological phases can become experimentally more accessible with the stronger Rashba spin-orbit interaction. Here, we present a promising route to realize significant Rashba-type band splitting using a thin film heterostructure. Based on first-principles methods and analytic model analyses, a tantalate monolayer on BaHfO 3 is shown to host two-dimensional bands originating from Ta t 2g states with strong Rashba spin splittings, nearly 10% of the bandwidth, at both the band minima and saddle points. An important factor in this enhanced splitting is the significant t 2g –e g interband coupling, which can generically arise when the inversion symmetry is maximally broken due to the strong confinement of the 2DEG on a transition metal oxide surface. Here, our results could be useful in realizing topological superconductivity at oxide surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Exploring the sensitivity of charge-exchange ( p , n ) reactions to the neutron density distribution

The determination of the nuclear neutron properties suffers from uncontrolled uncertainties, which have attracted considerable attention recently, such as in the context of the PREX experiment. Our aim is to analyze the sensitivity of charge-exchange (p,n) reactions to the neutron density distribution ρ n and constrain the neutron characteristics in the nuclear structure models. Method: By combing the folding and the mean-field models, the nucleon-nucleus (N,A) potential can be obtained from the nuclear density distribution. Further, the (p,p) and (p,n) cross sections for 48 Ca and 208 Pb are calculated following the distorted-wave Born approximation method. As a result, compared with the (p,p) cross section, the effects of ρ n variation on the (p,n) cross section are significant, which is due to the impact of isovector properties. Based on the global folding model analyses of data, it is found that 48 Ca and 208 Pb have relatively large neutron skin thickness ΔR np . Results illustrate that the charge-exchange (p,n) reaction is a sensitive probe of ρ n . The results in this paper can offer useful guides for future experiments of neutron characteristics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Comprehensive Review of Permanent Magnet Transverse Flux Machines: Use in Direct-Drive Applications

The use of direct-drive machines in renewable and industrial applications is increasing at a rapid rate. Transverse flux machines (TFMs) are ideally suited for direct-drive applications due to their high torque density. This article presents a comprehensive review of permanent magnet (PM) TFMs for direct-drive applications. It introduces TFMs and their operating principle and reviews the different types of TFMs proposed in the literature. TFMs are categorized by the number of stator sides, types of stator cores, and magnet arrangement in the rotor. The review covers different design topologies, materials used for manufacturing, structural and thermal analyses, modeling, design optimization, and cogging torque minimization in TFMs. The article also examines various applications and comparisons for TFMs presented in the literature.

air gaps↗

Mechanical Performance of the First Two Prototype 4.5 m Long Nb$_3$Sn Low-$β$ Quadrupole Magnets for the Hi-Lumi LHC Upgrade

The U.S. High-Luminosity LHC Accelerator Upgrade Project (HL-LHC AUP) team is collaborating with CERN in the design and fabrication of the first 4.5 m long MQXFA magnets, a 150 mm aperture high-field Nb$_3$Sn quadrupole magnet that uses the aluminum shell-based bladder-and-key technology. The first two prototype magnets, MQXFAP1 and MQXFAP2, were assem-bled and tested while the first pre-series structure (MQXFA03) was in fabrication. This paper summarizes the mechanical perfor-mance of these prototype structures based on the comparison of measured strain gauge data with finite element model analyses from all load steps to powering. The MQXFAP1 magnet almost reached ultimate current before a short to ground was detected and the test was stopped. The MQXFAP2 magnet experienced a low training performance due to a fractured aluminum shell. MQXFAP1b was rebuilt with a new replacement coil, but an old coil limited the magnet from achieving the ultimate current. The mitigations and analyses of these prototype magnets are discussed in the context of the transition to pre-series production.

43 PARTICLE ACCELERATORS↗

Magnetizing topological surface states of Bi 2 Se 3 with a CrI 3 monolayer

To magnetize surfaces of topological insulators without damaging their topological feature is a crucial step for the realization of the quantum anomalous Hall effect (QAHE) and remains as a challenging task. Through density functional calculations, we found that adsorption of a semiconducting two-dimensional van der Waals (2D-vdW) ferromagnetic CrI 3 monolayer can create a sizable spin splitting at the Dirac point of the topological surface states of Bi 2 Se 3 films. Furthermore, general rules that connect different quantum and topological parameters are established through model analyses. This work provides a useful guideline for the realization of QAHE at high temperatures in heterostructures of 2D-vdW magnetic monolayers and topological insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Long-Term Warming in Alaska Enlarges the Diazotrophic Community in Deep Soils

Tundra ecosystems are typically carbon (C) rich but nitrogen (N) limited. Since biological N 2 fixation is the major source of biologically available N, the soil N 2 -fixing (i.e., diazotrophic) community serves as an essential N supplier to the tundra ecosystem. Recent climate warming has induced deeper permafrost thaw and adversely affected C sequestration, which is modulated by N availability. Therefore, it is crucial to examine the responses of diazotrophic communities to warming across the depths of tundra soils. Herein, we carried out one of the deepest sequencing efforts of nitrogenase gene ( nifH ) to investigate how 5 years of experimental winter warming affects Alaskan soil diazotrophic community composition and abundance spanning both the organic and mineral layers. Although soil depth had a stronger influence on diazotrophic community composition than warming, warming significantly ( P < 0.05) enhanced diazotrophic abundance by 86.3% and aboveground plant biomass by 25.2%. Diazotrophic composition in the middle and lower organic layers, detected by nifH sequencing and a microarray-based tool (GeoChip), was markedly altered, with an increase of α-diversity. Changes in diazotrophic abundance and composition significantly correlated with soil moisture, soil thaw duration, and plant biomass, as shown by structural equation modeling analyses. Therefore, more abundant diazotrophic communities induced by warming may potentially serve as an important mechanism for supplementing biologically available N in this tundra ecosystem. IMPORTANCE With the likelihood that changes in global climate will adversely affect the soil C reservoir in the northern circumpolar permafrost zone, an understanding of the potential role of diazotrophic communities in enhancing biological N 2 fixation, which constrains both plant production and microbial decomposition in tundra soils, is important in elucidating the responses of soil microbial communities to global climate change. A recent study showed that the composition of the diazotrophic community in a tundra soil exhibited no change under a short-term (1.5-year) winter warming experiment. However, it remains crucial to examine whether the lack of diazotrophic community responses to warming is persistent over a longer time period as a possibly important mechanism in stabilizing tundra soil C. Through a detailed characterization of the effects of winter warming on diazotrophic communities, we showed that a long-term (5-year) winter warming substantially enhanced diazotrophic abundance and altered community composition, though soil depth had a stronger influence on diazotrophic community composition than warming. These changes were best explained by changes in soil moisture, soil thaw duration, and plant biomass. These results provide crucial insights into the potential factors that may impact future C and N availability in tundra regions.

59 BASIC BIOLOGICAL SCIENCES↗

Mads.jl

Mads.jl (Model analysis and decision support in Julia) is a code that streamlines the process of using data and models for analysis and decision support. It is based on another open-source code developed at LANL and written in C/C++ (MADS; http://mads.lanl.gov; LA-CC-11- 035). Mads.jl can work with external models of arbitrary complexity as well as built-in models of flow and transport in porous media. It enables a number of data- and model-based analyses including model calibration, sensitivity analysis, uncertainty quantification, and decision analysis. The code also can use a series of alternative adaptive computational techniques for Bayesian sampling, Monte Carlo, and Bayesian Information-Gap Decision Theory. The code is implemented in the Julia programming language, and has high-performance (parallel) and memory management capabilities. The code uses a series of third party modules developed by others. The code development will also include contributions to the existing third party modules written in Julia; this contributions will be important for the efficient implementation of the algorithm used by Mads.jl. The code also uses a series of LANL developed modules that are developed by Dan O'Malley; these modules will be also a part of the Mads.jl release. Mads.jl will be released under GPL V3 license. The code will be distributed as a Git repo at gitlab.com and github.com. Mads.jl manual and documentation will be posted at madsjulia.lanl.gov.

Vesselinov, Velimir↗

MADSpython 1.x

MADSpython (Model analysis and decision support tools in Python) is a code in Python that streamlines the process of using data and models for analysis and decision support using the code MADS. MADS is open-source code developed at LANL and written in C/C++ (MADS; http://mads.lanl.gov; LA-CC-11-035). MADS can work with external models of arbitrary complexity as well as built-in models of flow and transport in porous media. The Python scripts in MADSpython facilitate the generation of input and output file needed by MADS as wells as the external simulators which include FEHM and PFLOTRAN. MADSpython enables a number of data- and model-based analyses including model calibration, sensitivity analysis, uncertainty quantification, and decision analysis. MADSpython will be released under GPL V3 license. MADSpython will be distributed as a Git repo at gitlab.com and github.com. MADSpython manual and documentation will be posted at http://madspy.lanl.gov.

O'Malley, Daniel↗

Identification of the nucleophile catalytic residue of GH51 α-l-arabinofuranosidase from Pleurotus ostreatus

In this paper, the recombinant α-l-arabinofuranosidase from the fungus Pleurotus ostreatus (rPoAbf) was subjected to site-directed mutagenesis in order to identify the catalytic nucleophile residue. Based on bioinformatics and homology modelling analyses, E449 was revealed to be the potential nucleophilic residue. Thus, the mutant E449G of PoAbf was recombinantly expressed in Pichia pastoris and its recombinant expression level and reactivity were investigated in comparison to the wild-type. The design of a suitable set of hydrolysis experiments in the presence or absence of alcoholic arabinosyl acceptors and/or formate salts allowed to unambiguously identify the residue E449 as the nucleophile residue involved in the retaining mechanism of this GH51 arabinofuranosidase. 1 H NMR analysis was applied for the identification of the products and the assignement of their anomeric configuration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Transition of Spent Nuclear Fuel to Dry Storage: Modeling activities concerning aluminum spent nuclear fuel cladding integrity

In 2017, a report was prepared by the Spent Nuclear Fuel Working Group in 2017 and titled “Technical Considerations and Challenges for Extended (>50 Years) Dry Storage” [1-2]. In this report several key scientific issues were identified pertaining to the problem of aluminum spent nuclear fuel (ASNF) and its safe removal from wet storage with subsequent drying and transfer to dry storage at the Department of Energy (DOE) Idaho National Laboratory (INL). This report outlines two modeling analyses performed for aluminum and aluminum oxides. The first analysis examined the solubility of aluminum oxides as a function of temperature and pH. This report presents existing literature produced as far back as the 1950’s and including significant analysis and reporting performed at Alcoa in the 1980’s. The primary technical gap was the lack of solubility data beyond that reported at standard temperature (25°C). The analysis examined these solubility curves as a function of temperature as well as phase type. The pH value of minimum solubility shifted with temperature but was insensitive to the oxide phase type. The solubility increases with temperature as would be expected, where an order of magnitude increase was observed from 25°C and 90°C. This data provides greater information to understand the various conditions experiences by ASNF including in dry storage in cases where water filming may occur. A second thermodynamic analysis was performed to examine the aluminum phase behavior as a function of temperature. This was performed to understand limitations and possible problems with fuel drying at elevated temperatures. Based on what has been established in previous reports, water remains chemically entrained within boehmite until temperatures exceeding 400°C. Analysis showed that significant phase changes occurred with highly alloyed AA6061 and AA5052 while the more pure aluminum (AA1100) showed nearly ideal behavior (i.e. limited phase changes). In the case of the more alloyed AA5052 and AA6061, the phase changes could take place at relatively low temperatures (100°C to 250°C), and thus may have already experienced some of these phase changes in service. As results are thermodynamic in nature, assessment of kinetics will be examined to determine if the phase changes are a concern for the relatively short fuel drying step.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Potential Impacts of Water Application for Dust Suppression on Contaminant Transport in the Vadose Zone

Water is often used when there is the potential for air and water pollution from dust traveling across the landscape or through the air. If water is used for dust suppression at the Hanford Site’s Central Plateau, infiltration of the dust-suppression water has the potential to provide a hydraulic driving force to further mobilize contaminants in the vadose zone and accelerate their arrival at the water table. The scope of this investigation is to use modeling analyses to estimate contaminant mobilization as a function of volume and rate of water addition, subsurface properties, and contaminant properties. Four sets of simulations were conducted to investigate the impact of water application for dust suppression on solute transport in the vadose zone of the Hanford Site 200 Area and each set consists of several simulation cases. In first two sets of investigations (i.e., 200E and 200W), typical geologic profiles for the Hanford 200 East and 200 West Areas were used and contaminants were assumed to reside in the middle of the domain within the finer 10- to 20-m-thick layers. The third set of simulations (i.e., BY) investigated the impact of water applied for dust suppression on NO3 transport below the BY Cribs. The fourth set of simulations (i.e., S7) investigated the impact of applied water on I 129 transport below the S7 Crib. The main findings are summarized below. For all four sets of investigations, the water for dust suppression creates water pulses at higher flux rates than the base case (i.e., no water application). As more water is applied, the peak aqueous flux rates are higher. The impact of the water pulses on solute transport is dependent on the distribution of the solute in the vadose zone. When the solute is not distributed over a wide vertical range within the soil profile, the solute pulse arrives at the groundwater much later, as in the 200 East and 200 West simulations. In these cases, a larger volume of water translates to slightly earlier arrival times for the solute peak (up to 7 years) but has little impact on the peak flux rate and hence little impact on the solute concentration in the groundwater. When the solutes are vertically distributed throughout the soil profile, as they are for the BY and S7 Cribs, the solute pulse arrives at the groundwater at nearly the same time as the water pulse, possibly because solute resides in nearly all of the profile and hence diffusion plays a minor role in solute transport. In these cases, the peak solute flux rate is much higher than the value of the corresponding base case, ranging from 12% to 167% for the BY Cribs and from 2.4% to 32.5% for the S7 Crib. Because the vadose water flux is only a small fraction (about 2% for the base case) of the groundwater flux rate, a higher solute flux rate because of applied water indicates a near proportionally higher solute concentration in the groundwater. Among the cases, the peak solute flux arrival time varies up to 100 years for BY Cribs and only 7 years for the S7 Crib. When the same amount of water is applied, the variation of water application rate has very little impact on solute transport entering the water table.

200 Area↗

Oxidation Behavior and Property Degradation of Nuclear Graphites

During its multidecade operation in the core of nuclear reactors, graphite components are subjected to aggressive and continuous exposure to a high field of ionizing and neutron irradiation, high temperature, and various types of present and postulated chemical attacks. High density, high crystallinity polygranular synthetic graphite is unique among other materials for its extraordinary capacity of resisting and adapting to the aggression inflicted by high temperature, high energy neutron bombardment and ionizing gamma radiation. But, as a carbonaceous material, even though of very high purity, graphite is reactive towards common oxidizing agents: oxygen, carbon dioxide, water. Safe operation of HTGRs relies, among other aspects, on engineered safeguard systems for efficient and continuous protection of graphite components against oxidation. Graphite oxidation behavior was, and continues to be, an important direction of theoretical and experimental research, engineering analyses, models and simulations, and design and safety regulations. The avalanche of publications, reports, experimental data, computer codes, and regulatory documents related to oxidation behavior of nuclear graphite is now accelerating to new levels, prompted by the increased interest for nuclear energy as a clean, carbon-free energy source. Even though public’s perception of nuclear energy advantages may still be influenced by the memories of past accidents of nuclear reactors from generations II and III, the community of informed scientists and engineers, regulators and statemen knows that generation IV of nuclear reactors is designed at very high safety standards, doubled by great advances of scientific knowledge and technological progress. One of routes of these recent advances is directed at better understanding of graphite oxidation behavior, its relationship with graphite manufacturing and microstructural properties, along with the effects of various environmental factors and process variables. Together, the recent progress in manufacturing, properties characterization, and modeling of intricated physical and chemical processes that concur to the oxidation behavior led to development of powerful simulation codes able to analyze various scenarios of normal operation and hypothetical off-normal events, and thus to clearly specify the allowable parameters envelopes for the designers, constructors, and operators of current and future modular HTGRs. This review begins with an introduction on manufacturing methods, structure, and properties of nuclear graphite, including basic requirements that this specialty graphite type must satisfy for nuclear use. It continues with a chapter on environmental effects on nuclear graphite, where emphasis is placed less on irradiation and much more on oxidation phenomena, their safety implications, and the basic traits of chronic and acute oxidation by air (oxygen) and water (humidity, steam). Particular attention is placed on the three graphite grades of interest for this document (IG-110, NBG-18, PCEA). A chapter on properties degradation induced by oxidation follows, with focus on density, dimensional, and mechanical properties changes. The next chapter is intended as a brief review of various approaches used for modeling of graphite oxidation behavior. It summarizes the progress of oxidation models, from the early attempts to complex computational approaches interfaced with specialized computer codes designed for nuclear reactor simulations. Last, a list is presented of knowledge gaps where more research is needed. A short summary concludes the review.

36 MATERIALS SCIENCE↗

Annual Status Report (FY 2024): Performance Assessment for the Integrated Disposal Facility

The purpose of this Annual Summary Report (ASR) for Fiscal Year (FY) 2024 is to evaluate the continued adequacy of the Integrated Disposal Facility (IDF) Performance Assessment (PA) and Disposal Authorization Statement (DAS). This report consolidates relevant monitoring data, modeling analyses, and regulatory reviews to demonstrate a reasonable expectation that the PA objectives and performance measures will be met, as required under DOE O 435.1. The ASR follows the guidance in DOE-STD-5002-2017, which provides a framework for maintaining the validity of the DAS through periodic assessment of facility performance and compliance with waste disposal requirements. The IDF is a near-surface disposal facility designed to receive and permanently dispose of low-level waste (LLW) and mixed low-level waste (MLLW) generated from Hanford Site operations. The facility consists of two double-lined disposal cells equipped with leak detection and leachates recovery systems to ensure environmental protection. Waste planned for disposal includes vitrified low-activity waste (LAW) and solid secondary waste (SSW) from the Hanford Waste Treatment and Immobilization Plant (WTP). At the end of FY 2024, the IDF had not yet received any waste, as it remains in a pre-operational state. Disposal activities will begin with the hot commissioning of the WTP LAW Vitrification Facility using the Direct-Feed Low-Activity Waste (DFLAW) approach in Calendar Year (CY) 2025. This ASR justifies the continued adequacy of the PA and DAS by reviewing key documents and data sources. these sources are listed in Table A-2 in Appendix A.4): The Operating Disposal Authorization Statement (ODAS) for the IDF (DOE-EM, 2021) remains in effect, with no outstanding conditions or key issues affecting its implementation. Based on the comprehensive review of PA analyses, monitoring data, and regulatory compliance activities, this ASR concludes that the IDF remains in compliance with DOE O 435.1, and there is reasonable assurance that the PA performance objectives will be met once disposal operations commence in CY 2025.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Structural Evolution of the Hogback Monocline and Its Tectonic Significance in the San Juan Basin

The San Juan Basin is recognized as a Laramide foreland basin. It is located within the Colorado Plateau, a broad tectonic province characterized by a thick sedimentary sequence that was segmented into smaller sub basins during the Late Cretaceous to Paleogene Laramide orogeny. The Hogback Monocline lies along the northwestern margin of the San Juan Basin and is considered a Laramide-age structure formed in response to compressional stress. In this study, we interpret surface and subsurface datasets to construct a structural geological model and evaluate its tectonic significance. Through seismic data, we identify key fault and fold geometries at depth. The seismic dataset used in this study was reprocessed in depth and constrained with well log velocity data to enhance seismic imaging quality. Additionally, we performed well log correlations to identify formation tops and assess variations in basin infill and thickness geometry. A series of structural cross-sections, constructed using seismic data and a high density of boreholes, are presented to evaluate geometric variations along the structure and its evolution during basin development. Furthermore, kinematic restoration and forward modeling analyses were conducted to validate our structural interpretation. This work suggests that the Hogback Monocline formed through fault-propagation folding and flexural slip affecting the pre-Laramide sedimentary sequence under compressional stresses associated with the Laramide orogeny. This structure is interpreted as a high-angle reverse fault that influenced the geometry of the late basin infill. Additionally, monocline bending along the structure may have been controlled by fault relay systems and, in some cases, influenced by strike-slip faulting.

Reyes, Martin [New Mexico Bureau o fGeology and Mi↗

Annual Summary Report (FY 2025) Performance Assessment for the Integrated Disposal Facility

The purpose of this Annual Summary Report (ASR) for fiscal year (FY) 2025 is to evaluate the continued adequacy of the Integrated Disposal Facility (IDF) Performance Assessment (PA) and Disposal Authorization Statement (DAS). This report consolidates relevant monitoring data, modeling analyses, and regulatory reviews to demonstrate a reasonable expectation that the PA objectives and performance measures will be met, as required under DOE O 435.1, Radioactive Waste Management. The ASR follows the guidance in DOE-STD-5002-2017, Disposal Authorization Statement and Tank Closure Documentation, which provides a framework for maintaining the validity of the DAS through periodic assessment of facility performance and compliance with waste disposal requirements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗