Modeling Dynamic Behavior of Stainless Steel (SS304L) [Slides]
Abstract not provided.
36 MATERIALS SCIENCE↗
SEARCH · Engineering Papers
Results for “behavioral sciences”
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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Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes
Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.
25 ENERGY STORAGE↗
Preferential Attraction of Oviposition-Ready Oriental Fruit Flies to Host Fruit Odor over Protein Food Odor
Olfaction plays a key role in the location of food and oviposition resources by tephritid fruit flies. Adult females, including oriental fruit fly, Bactrocera dorsalis, can sustain egg production throughout their lives provided they obtain sufficient protein. Thus, preferential attraction to food or oviposition sites (host fruit) will depend on a fly’s particular physiological state. In this study, laboratory bioassays were conducted with mature, mated B. dorsalis (provisioned protein and sugar ad libitum) to evaluate attraction to traps baited with torula yeast versus six host fruit sources (guava, guava juice, mango, orange, Surinam cherry, or white sapote). Females that preferred fruit laid a significant number of eggs around the trap entrance (average 405 eggs/fly), while almost no eggs were laid by females that preferred yeast (0.5 and 1.3 eggs/fly on two occasions). Similar results were observed in a bioassay using headspace extracts of guava juice and torula yeast, supporting olfactory-mediated responses. When individual females were allowed to oviposit in guava juice traps 0–24 h after a choice test, 45.8% of females that chose guava juice laid eggs (average 14.7 eggs/fly), compared with 27.5% that chose yeast (average 6.5 eggs/fly). Dissections indicated that females with a preference for guava juice had an egg load 2.4 times greater than females that preferred yeast. These results suggest there is an olfactory-based behavioral switch in preference from protein to host odors when female B. dorsalis are oviposition-ready. We discuss the implications of our findings for practical behavioral management and detection programs for B. dorsalis.
54 ENVIRONMENTAL SCIENCES↗
Localized Strain Analysis of Ce- and Mg-Treated Cast Iron under Uniaxial Compression
Cast iron exhibits a wide range of mechanical properties, depending on its microstructural features. The microstructure of cast iron consists of several microconstituents with different elastic-plastic behavior, making the strain non-uniform across the bulk material. To understand the individual effects of these microconstituents on the overall mechanical behavior, local strain analysis using digital image correlation analysis was carried out. Samples with two different compositions (varying cerium, magnesium and silicon) were processed at different solidification velocities in a Bridgman furnace. Sections of the directionally solidified samples were loaded under uniaxial compression to measure global and local strain behavior. Despite the variability of the microstructure, the stress–strain curves obtained by digital image correlation (DIC) were found to react in a well-controlled way to changes in solidification velocity. It was observed that high-strain failure (greater than 15%) was accompanied by local straining of the softer ferritic phase, but during low-strain failure, local straining was not prominent. Higher nodularities, due to higher solidification velocities, raised the compressive strength without affecting the toughness significantly. Higher percentages of carbides led to higher compressive strengths with corresponding losses in ductility. The continuity of the matrix was also found to play an important role in the behavior during compression.
ductile failure↗
Seawater pH reconstruction using boron isotopes in multiple planktonic foraminifera species with different depth habitats and their potential to constrain pH and <i>p</i>CO<sub>2</sub> gradients
Boron isotope systematics of planktonic foraminifera from core-top sediments and culture experiments have been studied to investigate the sensitivity ofδ11B of calcite tests to seawater pH. However, our knowledge of the relationship between δ11B and pH remains incomplete for many taxa. Thus, to expand the potential scope of application of this proxy, we report δ11B data for seven different species of planktonic foraminifera from sediment core tops. We utilize a method for the measurement of small samples of foraminifera and calculate the δ11B-calcite sensitivity to pH for Globigerinoides ruber, Trilobus sacculifer (sacc or without sacc), Orbulina universa, Pulleniatina obliquiloculata, Neogloboquadrina dutertrei, Globorotalia menardii, and Globorotalia tumida, including for unstudied core tops and species. These taxa have diverse ecological preferences and are from sites that span a range of oceanographic regimes, including some that are in regions of air–sea equilibrium and others that are out of equilibrium with the atmosphere. The sensitivity of δ11Bcarbonate to δ11Bborate (e.g., Δδ11Bcarbonate/Δδ11Bborate) in core tops is consistent with previous studies for T. sacculifer and G. ruber and close to unity for N. dutertrei, O. universa, and combined deep-dwelling species. Deep-dwelling species closely follow the core-top calibration fo rO. universa, which is attributed to respiration-driven microenvironments likely caused by light limitation and/or symbiont–host interactions. Our data support the premise that utilizing boron isotope measurements of multiple species within a sediment core can be utilized to constrain vertical profiles of pH andpCO2 at sites spanning different oceanic regimes, thereby constraining changes in vertical pH gradients and yielding insights into the past behavior of the oceanic carbon pumps.
54 ENVIRONMENTAL SCIENCES↗
DYFLOW: A flexible framework for orchestrating scientific workflows on supercomputers
Modern scientific workflows are increasing in complexity with growth in computation power, incorporation of non-traditional computation methods, and advances in technologies enabling data streaming to support on-the-fly computation. These workflows have unpredictable runtime behaviors, and a fixed, predetermined resource assignment on supercomputers can be inefficient for overall performance and throughput. Inability to change resource assignments further limits the scientists to avail of science-driven opportunities or respond to failures.We introduce DYFLOW, a flexible framework that orchestrates scientific workflows on supercomputers based on user-designed policies. DYFLOW compartmentalizes orchestration stages into simplified constructs, and end-users can program and reuse them according to their workflow requirements through an easy-to-use interface. These constructs hide the intricacies involved in runtime management from end-users, for instance, procurement of information to understand the workflow state, assessment, and supervision of the runtime changes. DYFLOW is designed to work alongside existing workflow management systems and reuse the available (static) support for workflow management. We have integrated DYFLOW with an existing workflow management tool as a demonstration. With experiments performed on use cases from three types of scientific workflows and two different parallel architectures, we show that DYFLOW achieves the desired orchestration incurring a small cost to carry out the runtime changes.
Singhal, Swati↗
Mapping the Microstructure During the Historic U-Mo Monolithic Fuel Foil Fabrication Process
Since 2004, there has been extensive effort towards the development of a uranium molybdenum monolithic fuel system to convert high performance research and test reactors. The RERTR-6 experiment was the first to attempt a monolithic fuel instead of a dispersed fuel form. The fabrication methods evolved overtime and provided the basis for current fabrication methods. The various steps in the process inevitably tailor the fuel alloy microstructure which is known to influence irradiation behavior. This document aims to present and discuss the fabrication evolution that transpired through a recounting of historical data from the various fabrication campaigns. By overlaying this data with basic science studies on the U-Mo that explored transformation kinetics, it is possible to estimate a measure of the impact heat treatments have on the final as-fabricated microstructure.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
In situ study on the compression deformation of MoNbTaVW high-entropy alloy
The excellent mechanical properties of high-entropy alloys (HEAs) make them promising materials for advances in science and technology. However, the underlying mechanism of plastic deformation is not well understood. In situ experiments are urgently required to provide a fundamental understanding of the plastic deformation under high pressure. We performed in situ synchrotron X-ray diffraction (XRD) experiments to study compression deformation behavior of the HEA MoNbTaVW in a radial diamond anvil cell (rDAC). Our results show that the strength and ratio of the stress-to-shear modulus values are ~1.5 and 3 times that of pure tungsten (W), respectively. MoNbTaVW showed plastic deformation above 5 GPa and displayed a much stronger texture. In this work, we found that the active dislocation behavior is mainly responsible for the high strength in MoNbTaVW under compression. This unique technique opens a new avenue to investigate the in situ mechanical properties and their mechanism in other types of HEAs.
36 MATERIALS SCIENCE↗
Bridging molecular-scale interfacial science with continuum-scale models
Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Heterolytic Hydrogen Activation: Understanding Support Effects in Water–Gas Shift, Hydrodeoxygenation, and CO Oxidation Catalysis
Identifying the role of oxide supports in transition metal catalysis is critical toward our understanding of heterogeneous catalysis. The water-gas shift (WGS) reaction is a prototypical example where oxide support dictates catalytic activity, yet the cause for this remains uncertain. Herein, we show that a single descriptor—the equilibrium constant for hydroxyl formation—relates the WGS turnover frequency across disparate oxide supports. The dissimilar equilibrium constant, or oxophilicity, between early and late transition metals exemplify the utility of metal-support interfacial sites to circumvent adsorption-energy scaling restrictions, thereby providing bifunctional gains for the WGS reaction class. In relation, the equilibrium constant for hydroxyl formation is equivalent to the equilibrium constant for the formal heterolytic dissociation of hydrogen, and therefore, reflects the ability of the metal-support interface to participate in hydrogen heterolysis. The ubiquitous coexistence, yet divergent chemical behavior of homo- and heterolytically activated hydrogen renders oxide support identity central toward our understanding of hydrogenation catalysis. This work was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and performed at the Environmental Molecular Sciences Laboratory in (EMSL), which is a DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle. Computational resources were provided by a user proposal at the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility. N.N. would like to thank Oliver Y. Gutierrez for critical feedback during the final stage of manuscript preparation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Sandwiching of MOF nanoparticles between graphene oxide nanosheets among ice grains
Current strategies to tailor the formation of nanoparticle clusters require specificity and directionality built into the surface functionalization of the nanoparticles by involved chemistries that can alter their properties. Here, we describe a non-disruptive approach to place nanomaterials of different shapes between nanosheets, i.e., nano-sandwiches, absent any pre-modification of the components. We demonstrate this with metal-organic frameworks (MOFs) and silicon oxide (SiO 2 ) nanoparticles sandwiched between graphene oxide (GO) nanosheets, MOF-GO and SiO 2 -GO, respectively. For the MOF-GO, the MOF shows significantly enhanced conductivity and retains its original crystallinity, even after one-year exposure to aqueous acid/base solutions, where the GO effectively encapsulates the MOF, shielding it from polar molecules and ions. The MOF-GOs are shown to effectively capture CO 2 from a high-humidity flue gas while fully maintaining their crystallinities and porosities. Similar behavior is found for other MOFs, including water-sensitive HKUST-1 and MOF-5, promoting the use of MOFs in practical applications. The nanoparticle sandwich strategy provides opportunities for materials science in the design of nanoparticle clusters consisting of different materials and shapes with predetermined spatial arrangements.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Atomic structure of different surface terminations of polycrystalline ZnPd
The intermetallic compound ZnPd has been found to have desirable characteristics as a catalyst for the steam reforming of methanol. The understanding of the surface structure of ZnPd is important to optimize its catalytic behavior. However, due to the lack of bulk single-crystal samples and the complexity of characterizing surface properties in the available polycrystalline samples using common experimental techniques, all previous surface science studies of this compound have been performed on surface alloy samples formed through thin-film deposition. In this study, we present findings on the chemical and atomic structure of the surfaces of bulk polycrystalline ZnPd studied by a variety of complementary experimental techniques, including scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), low energy electron microscopy (LEEM), photoemission electron microscopy (PEEM), and microspot low-energy electron diffraction ( μ -LEED). These experimental techniques, combined with density functional theory (DFT)-based thermodynamic calculations of surface free energy and detachment kinetics at the step edges, confirm that surfaces terminated by atomic layers composed of both Zn and Pd atoms are more stable than those terminated by only Zn or Pd layers. DFT calculations also demonstrate that the primary contribution to the tunneling current arises from Pd atoms, in agreement with the STM results. The formation of intermetallics at surfaces may contribute to the superior catalyst properties of ZnPd over Zn or Pd elemental counterparts. Published by the American Physical Society 2024
36 MATERIALS SCIENCE↗
Refining HPCToolkit for application performance analysis at exascale
As part of the US Department of Energy’s Exascale Computing Project (ECP), Rice University has been refining its HPCToolkit performance tools to better support measurement and analysis of applications executing on exascale supercomputers. To efficiently collect performance measurements of GPU-accelerated applications, HPCToolkit employs novel non-blocking data structures to communicate performance measurements between tool threads and application threads. To attribute performance information in detail to source lines, loop nests, and inlined call chains, HPCToolkit performs parallel analysis of large CPU and GPU binaries involved in the execution of an exascale application to rapidly recover mappings between machine instructions and source code. To analyze terabytes of performance measurements gathered during executions at exascale, HPCToolkit employs distributed-memory parallelism, multithreading, sparse data structures, and out-of-core streaming analysis algorithms. To support interactive exploration of profiles up to terabytes in size, HPCToolkit’s hpcviewer graphical user interface uses out-of-core methods to visualize performance data. The result of these efforts is that HPCToolkit now supports collection, analysis, and presentation of profiles and traces of GPU-accelerated applications at exascale. These improvements have enabled HPCToolkit to efficiently measure, analyze and explore terabytes of performance data for executions using as many as 64K MPI ranks and 64K GPU tiles on ORNL’s Frontier supercomputer. HPCToolkit’s support for measurement and analysis of GPU-accelerated applications has been employed to study a collection of open-science applications developed as part of ECP. This paper reports on these experiences, which provided insight into opportunities for tuning applications, strengths and weaknesses of HPCToolkit itself, as well as unexpected behaviors in executions at exascale.
Adhianto, Laksono↗
The Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD) Energy Frontier Research Center (Final Report)
The DOE Office of Environmental Management is responsible for high level nuclear waste that must be safely isolated from humans and the environment for extremely long periods. The waste forms and containers are made of glass, ceramics, and metals. Verified safe disposal requires understanding the fundamental mechanisms of waste form degradation and the design of new waste forms with improved performance, which comprise the goals of the Energy Frontier Research Center known as the Center for the Performance and Design of Nuclear Waste Forms and Containers, WastePD. WastePD was constructed to develop innovative approaches and solutions to those goals through the synergistic interactions of individuals who are experts in the degradation behavior, modeling, and design of glasses, ceramics and metal alloys. WastePD is the first center ever created to address this diverse group of materials in a comprehensive and coordinated manner. The science goals are grouped into three common topics: corrosion mechanisms via advanced characterization, environmental impacts, and materials design. Synergistic interactions in these areas were a key component of WastePD. The fundamental understanding of the degradation mechanisms of the waste forms and containers as well as the development of new materials with improved properties will allow DOE to prevent environmental contamination and to explore totally new repository concepts. WastePD was operational from August 2016 through July 2022, but the DOE support was drastically reduced for the last two years. This final technical report covers the full period of performance. However, much of what was accomplished in the first four years is nicely summarized in a review paper published in 2021, which is appended to this report. Therefore, this final report focuses on the technical findings from the last two years of WastePD activities. Considerable progress was made in the areas of a) the environmental and compositional impacts on the corrosion of borosilicate and aluminosilicate glasses, b) the mechanism of glass corrosion and the structure and evolution of the surface alteration layer, c) the effects of environment and composition on the corrosion of pyrochlore, perovskite, hollandite, and other oxide ceramics, d) the corrosion mechanism of multi-principal element metallic alloys, and e) a new framework for understanding the pitting corrosion of metals.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
A novel vehicle dynamics and human behavior car-following model: Model development and preliminary testing
Not Available
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Rheological behavior of cellulose nanofibril suspensions with varied levels of fines and solid content
Not provided.
Polymer Science↗