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At least 1,657 records · Page 92

Large-Scale Optimization for Bayesian Inference in Complex Systems

The SAGUARO (Scalable Algorithms for Groundwater Uncertainty Analysis and Robust Optimization) Project focused on the development of scalable numerical algorithms for large-scale Bayesian inversion in complex systems that capitalize on advances in large-scale simulation-based optimization and inversion methods. The project was a collaborative effort among MIT, the University of Texas at Austin, Georgia Institute of Technology, and Sandia National Laboratories. The research was directed in three complementary areas: efficient approximations of the Hessian operator, reductions in complexity of forward simulations via stochastic spectral approximations and model reduction, and employing large-scale optimization concepts to accelerate sampling. The MIT₋Sandia component of the SAGUARO Project addressed the intractability of conventional sampling methods for large-scale statistical inverse problems by devising reduced-order models that are faithful to the full-order model over a wide range of parameter values; sampling then employs the reduced model rather than the full model, resulting in very large computational savings. Results indicate little effect on the computed posterior distribution. On the other hand, in the Texas₋Georgia Tech component of the project, we retain the full-order model, but exploit inverse problem structure (adjoint-based gradients and partial Hessian information of the parameter-to-observation map) to implicitly extract lower dimensional information on the posterior distribution; this greatly speeds up sampling methods, so that fewer sampling points are needed. We can think of these two approaches as "reduce then sample" and "sample then reduce." In fact, these two approaches are complementary, and can be used in conjunction with each other. Moreover, they both exploit deterministic inverse problem structure, in the form of adjoint-based gradient and Hessian information of the underlying parameter-to-observation map, to achieve their speedups.

97 MATHEMATICS AND COMPUTING↗

An experimental investigation of noise attenuating techniques for space-shuttle canisters

A model of the space shuttle thermal canister was acoustically tested to determine the amount of noise attenuation which could be derived using a simple, single-wall canister construction having rectangular shape. Acoustic testing was performed on the basic canister and with noise-attenuating design modifications. The basic canister experienced noise amplifications at 56 and 80 Hz, which are attributed to the fundamental canister acoustic mode and local panel structural resonances, respectively. The standing wave response at 56 Hz was effectively suppressed by the incorporation of a cardboard baffle midway between the canister end-caps (an additional overall noise reduction of 4 dB). The canister was next tested with 14%, 22.5% and 31% sound absorptive coverages on the interior walls. The coverage was effective between 400-3000 Hz; the maximum benefit (9 dB) occurring at 1600 Hz. Viscoelastic damping strips bonded to the canister exterior provided an additional 4 to 5 dB attenuation over much of the frequency range and has an overall reduction of about 10 dB as compared to 4.4 dB without damping. A significant reduction of the resonant effect at 80 Hz was noted.

Mirandy, L.↗

Summary Report of the Orbital X-34 Wing Static Aeroelastic Study

This report documents the results of a computational study conducted on the Orbital Sciences X-34 vehicle to compute its inviscid aerodynamic characteristics taking into account the wing structural flexibility. This was a joint exercise between LaRC and SDRC of California. SDRC modeled the structural details of the wing, and provided the structural deformation for a given pressure distribution on its surfaces. This study was done for a Mach number of 1.35 and an angle of attack of 9 deg.; the freestream dynamic pressure was assumed to be 607 lb/sq ft. Only the wing and the body were simulated in the CFD computations. Two wing configurations were examined. The first had the elevons in the undeflected position and the second had the elevons deflected 20 deg. up. The results indicated that with elevon undeflected, the wing twists by about 1.5 deg. resulting in a reduction in the angle of attack at the wing tip to by 1.5 deg. The maximum vertical deflection of the wing is about 3.71 inches at the wing tip. For the wing with the undeflected elevons, the effect of this wing deformation is to reduce the normal force coefficient (C(sub N)) by 0.012 and introduce a noise up pitching moment coefficient (C(sub m)) of 0.042.

Prabhn, Ramadas K.↗

The Capillary Flow Experiments Aboard the International Space Station: Increments 9-15

This report provides a summary of the experimental, analytical, and numerical results of the Capillary Flow Experiment (CFE) performed aboard the International Space Station (ISS). The experiments were conducted in space beginning with Increment 9 through Increment 16, beginning August 2004 and ending December 2007. Both primary and extra science experiments were conducted during 19 operations performed by 7 astronauts including: M. Fincke, W. McArthur, J. Williams, S. Williams, M. Lopez-Alegria, C. Anderson, and P. Whitson. CFE consists of 6 approximately 1 to 2 kg handheld experiment units designed to investigate a selection of capillary phenomena of fundamental and applied importance, such as large length scale contact line dynamics (CFE-Contact Line), critical wetting in discontinuous structures (CFE-Vane Gap), and capillary flows and passive phase separations in complex containers (CFE-Interior Corner Flow). Highly quantitative video from the simply performed flight experiments provide data helpful in benchmarking numerical methods, confirming theoretical models, and guiding new model development. In an extensive executive summary, a brief history of the experiment is reviewed before introducing the science investigated. A selection of experimental results and comparisons with both analytic and numerical predictions is given. The subsequent chapters provide additional details of the experimental and analytical methods developed and employed. These include current presentations of the state of the data reduction which we anticipate will continue throughout the year and culminate in several more publications. An extensive appendix is used to provide support material such as an experiment history, dissemination items to date (CFE publication, etc.), detailed design drawings, and crew procedures. Despite the simple nature of the experiments and procedures, many of the experimental results may be practically employed to enhance the design of spacecraft engineering systems involving capillary interface dynamics.

Jenson, Ryan M.↗

Concepts to Support HRP Integration Using Publications and Modeling

Initial efforts are underway to enhance the Human Research Program (HRP)'s identification and support of potential cross-disciplinary scientific collaborations. To increase the emphasis on integration in HRP's science portfolio management, concepts are being explored through the development of a set of tools. These tools are intended to enable modeling, analysis, and visualization of the state of the human system in the spaceflight environment; HRP's current understanding of that state with an indication of uncertainties; and how that state changes due to HRP programmatic progress and design reference mission definitions. In this talk, we will discuss proof-of-concept work performed using a subset of publications captured in the HRP publications database. The publications were tagged in the database with words representing factors influencing health and performance in spaceflight, as well as with words representing the risks HRP research is reducing. Analysis was performed on the publication tag data to identify relationships between factors and between risks. Network representations were then created as one type of visualization of these relationships. This enables future analyses of the structure of the networks based on results from network theory. Such analyses can provide insights into HRP's current human system knowledge state as informed by the publication data. The network structure analyses can also elucidate potential improvements by identifying network connections to establish or strengthen for maximized information flow. The relationships identified in the publication data were subsequently used as inputs to a model captured in the Systems Modeling Language (SysML), which functions as a repository for relationship information to be gleaned from multiple sources. Example network visualization outputs from a simple SysML model were then also created to compare to the visualizations based on the publication data only. We will also discuss ideas for building upon this proof-of-concept work to further support an integrated approach to human spaceflight risk reduction.

Mindock, J.↗

Understanding the Chemical Complexity of Multicomponent Systems: Uranium Polyoxometalates as Nanosorbents

The overarching objective of this project was to develop a molecular-scale understanding of chemical interactions of the transuranic (TRU) elements with uranyl-based polyoxometalate nanoclusters (UPOMs). The specific goals that supported this overarching objective were to: (i) quantify TRU interactions with UPOMs as a function of TRU, carbonate, and UPOM concentration, pH, and temperature; (ii) examine the molecular-level bonding environment of TRU-UPOM complexes; and (iii) develop a rate expression capable of describing the sorption and reduction of TRU by UPOMs. The published literature suggests several potential interactions can occur in TRU-UPOM systems: (i) encapsulation of TRU and coordination with the internal ‘-yl’ oxygens of the UPOM, (ii) coordination of TRU with the external ‘-yl’ oxygens of the UPOM, and (iii) coordination of TRU with the bridging ligands (e.g., peroxo, hydroxo, oxalate) of the UPOM. The latter two may induce aggregation of the UPOMs. The concept of encapsulation is demonstrated by the X-ray diffraction structure of crystallized U 20 , which reveals a Na + cation under each pentagonal face (Sigmon et al., 2009). Computational modeling shows that, while the negative charge of U 20 is spread among all the oxygen atoms, the internal ‘-yl’ oxygens host the most negative charge (Miro and Bo, 2012). This negative charge is reduced through the complexation of the templating sodium ions in the interior of the UPOM. Furthermore, Nyman et al. (2011) shows that cesium can exit through the pentagonal window of U 28 in the aqueous phase, suggesting that the TRU elements, which are smaller than cesium, may be capable of entering a UPOM through these windows in an exchange reaction. Under this project, we focused on hafnium, neptunium, and plutonium interactions with UPOMs.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Sap flux measurements in wet tropical forests: unique challenges and opportunities

Tropical rainforests often have great tree species and functional diversity, complex age and stand structure, deep active sapwood, and potential factors that reduce transpiration, such as frequent cloud cover and wet leaves. Such factors generate challenges for estimating transpiration from sap flux measurements. In fact, upscaling approaches have rarely been attempted for diverse tropical forests. Thus, the objective of this paper is to build upon past efforts to scale transpiration and optimize strategies for wet tropical forests. Over a five-year period, we instrumented 44 trees with heat dissipation sap flow sensors within a premontane wet tropical rainforest in Costa Rica (5000 mm MAP). Given high diversity, few instrumented trees belonged to the same species, genus, or even family. In a subset of trees, radial profiles across the full range of active xylem were examined. Measurements were scaled to the stand in two plots using sapwood area. In association with extensive micrometeorological measurements, only ~10% of rainfall was transpired from this forested watershed due to persistent low radiation, evaporative demand, and frequent wet canopy conditions. Contrary to temperate trees, we observed minimal flow reductions in deeper sapwood among the largest trees, whose water use amounted to nearly 80% of the total stand water use, even though they contributed less than 15% to total stand basal area. We found that transpiration was suppressed when leaves were wet, even after accounting for lower vapor pressure deficit and reduced solar radiation. Since soil moisture conditions at this site remain continually above deficit levels, flow reversal has been assumed to be minor and thus has not yet been investigated. The driest month on record resulted in higher, not lower transpiration. Given the high diversity of these forests, herein we propose practical and innovate approaches to group trees by function or degree of canopy exposure. Finally, these efforts are critical for accurate scaling of measurements from individual sensors to stands and for improving global land surface models that increasingly partition canopy components to better represent these functionally and structurally diverse ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Review of Carbon Support Coordination Environments for Single Metal Atom Electrocatalysts (SACS)

This topical review focuses on the distinct role of carbon support coordination environment of single-atom catalysts (SACs) for electrocatalysis. The article begins with an overview of atomic coordination configurations in SACs, including a discussion of the advanced characterization techniques and simulation used for understanding the active sites. A summary of key electrocatalysis applications is then provided. These processes are oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), nitrogen reduction reaction (NRR), and carbon dioxide reduction reaction (CO 2 RR). The review then shifts to modulation of the metal atom-carbon coordination environments, focusing on nitrogen and other non-metal coordination through modulation at the first coordination shell and modulation in the second and higher coordination shells. Representative case studies are provided, starting with the classic four-nitrogen-coordinated single metal atom (M$-$N 4 ) based SACs. Bimetallic coordination models including homo-paired and hetero-paired active sites are also discussed, being categorized as emerging approaches. The theme of the discussions is the correlation between synthesis methods for selective doping, the carbon structure–electron configuration changes associated with the doping, the analytical techniques used to ascertain these changes, and the resultant electrocatalysis performance. In conclusion, critical unanswered questions as well as promising underexplored research directions are identified.

36 MATERIALS SCIENCE↗

Comparison of biofuel life-cycle GHG emissions assessment tools: The case studies of ethanol produced from sugarcane, corn, and wheat

The use of alternative fuels, particularly bio-based fuels, has been an important strategy to achieve greenhouse gas (GHG) emission reductions compared to petroleum-based fuels. However, discrepancies between results obtained by using different attributional life-cycle assessment (LCA) tools have challenged the credibility of the individual assessments, and as result, the progress towards or compliance with GHG mitigation targets. The objective of this study was to identify the main differences and commonalities in methodological structures, calculation procedures, and assumptions for the major commercial biofuel, ethanol, across three public LCA tools, BioGrace (EU), GHGenius (Canada), and GREET (U.S.), and a research-oriented fourth, the Virtual Sugarcane Biorefinery (VSB), a Brazilian platform for sugarcane ethanol assessments. The calculated emissions across models ranged from 16 to 45 for sugarcane, 43-62 for corn, and 45-68 g CO 2 eq MJ -1 for wheat ethanol. Harmonizing the three public models with VSB assumptions for sugarcane ethanol produced in Brazil, the range was reduced to 16-17 g CO 2 eq MJ -1 for sugarcane ethanol. Agricultural production (e.g., N 2 O emissions from fertilizers; energy and fuel use; straw field-burning; and limestone application) and ethanol shipping were found to be the major causes for variations for differences calculated for sugarcane ethanol. Similarly, harmonizing BioGrace and GHGenius calculations using GREET assumptions for U.S. corn ethanol generated nearly identical results (models varied within a 3% range). The coproduct treatment method was found to be the most influential parameter in the variations calculated for both corn and wheat ethanol. The application of the tools as part of GHG emissions accounting requirements is often defined via regulations and differences and/or conflicting assumptions set-forth in these models lead to most differences observed. Our study provides recommendations for promoting transparency in LCA calculations and assumptions across the tools used in research and development or for regulatory tools regarding biofuels.

09 BIOMASS FUELS↗

Effects of organized convection parameterization on the MJO and precipitation in E3SMv1. Part I: Mesoscale heating

Mesoscale organization of convection is typically not represented in global circulation models, and hence its influence on the global circulation is not accounted for. The heating component of a parameterization that represents the dynamical and physical effects of circulations associated with organized convection, referred to as the multiscale coherent structure parameterization (MCSP), is implemented in the Energy Exascale Earth System Model version 1 (E3SMv1). Numerical simulations are conducted to assess its impact on the simulated climate. Besides E3SMv1 simulations, we performed high-resolution (1 km) simulations using the Weather Research and Forecasting (WRF) Model to determine the temperature tendencies induced by mesoscale convective systems embedded in deep convection. We tuned the free parameters of the MCSP based on the WRF simulations. MCSP heating enhances Kevin wave spectra in E3SMv1, improves the representation of the Madden-Julian Oscillation, and impacts on mean precipitation that vary with locations and seasons, including a reduction of biases over the tropical Pacific.

Climate Modeling↗

Accelerating computational modeling and design of high-entropy alloys

High-entropy alloys, with N elements and compositions {$c_{ν = 1,N}$} in competing crystal structures, have large design spaces for unique chemical and mechanical properties. In this work, to enable computational design, we use a metaheuristic hybrid Cuckoo search (CS) to construct alloy configurational models on the fly that have targeted atomic site and pair probabilities on arbitrary crystal lattices, given by supercell random approximates (SCRAPs) with S sites. Our Hybrid CS permits efficient global solutions for large, discrete combinatorial optimization that scale linearly in a number of parallel processors, and linearly in sites S for SCRAPs. For example, a four-element, 128-site SCRAP is found in seconds—a more than 13,000-fold reduction over current strategies. Our method thus enables computational alloy design that is currently impractical. We qualify the models and showcase application to real alloys with targeted atomic short-range order. Being problem-agnostic, our Hybrid CS offers potential applications in diverse fields.

36 MATERIALS SCIENCE↗

Spherical tokamak physics research in preparation for the operation of NSTX-U

The National Spherical Torus Experiment Upgrade (NSTX-U) is preparing to resume operation, representing a crucial step toward realizing compact, cost-effective fusion pilot plants. In advance of this, extensive modeling and data analysis have been conducted to advance the physics basis for low-aspect-ratio, high-performance plasma regimes, focusing on three core objectives: confinement and stability, power and particle handling, and steady-state operation. Significant progress has been made in understanding the electron temperature flattening in high-β plasmas, which is shown to be driven by a complex interplay of magnetohydrodynamic instabilities (e.g. non-resonant infernal modes), fast-ion-driven Alfvén eigenmodes, and electron and ion-scale micro-instabilities, particularly Kinetic Ballooning Modes (KBMs), whose destabilization is strongly dependent on parallel magnetic field fluctuations (δB ∥ ). Furthermore, a new gyrokinetic critical pedestal model was developed, accurately predicting pedestal structure by identifying KBMs as the primary stability limit, offering a critical constraint for future high-confinement scenarios. To address the challenge of high heat flux, novel liquid lithium plasma-facing components were modeled. The analysis confirmed that lithium vapor shielding is a self-regulating mechanism for heat mitigation, while also emphasizing that strong main ion parallel flow is essential to minimize core lithium contamination. Finally, progress toward steady-state operation was anchored by developing the required physics basis and control tools. This includes predictive modeling for reversed magnetic shear sustainment, demonstrating that magnetic island-induced bootstrap current reduction is negligible in STs, and advancing real-time control and disruption avoidance capabilities. The development of high-speed surrogate models (e.g. MMMNet) provides computationally efficient tools vital for non-inductive scenario optimization and integrated, low-disruptivity operations planned for NSTX-U.

NSTX-U↗

Novel functional and distributed approaches to data analysis available in ROOT

The bright future of particle physics at the Energy and Intensity frontiers poses exciting challenges to the scientific software community. The traditional strategies for processing and analyzing data are evolving in order to (i) offer higher-level programming model approaches and (ii) exploit parallelism to cope with the ever increasing complexity and size of the datasets. This contribution describes how the ROOT framework, a cornerstone of software stacks dedicated to particle physics, is preparing to provide adequate solutions for the analysis of large amount of scientific data on parallel architectures. The functional approach to parallel data analysis provided with the ROOT TDataFrame interface is then characterized. The design choices behind this new interface are described also comparing with other widely adopted tools such as Pandas and Apache Spark. The programming model is illustrated highlighting the reduction of boilerplate code, composability of the actions and data transformations as well as the capabilities of dealing with different data sources such as ROOT, JSON, CSV or databases. Details are given about how the functional approach allows transparent implicit parallelization of the chain of operations specified by the user. The progress done in the field of distributed analysis is examined. In particular, the power of the integration of ROOT with Apache Spark via the PyROOT interface is shown. In addition, the building blocks for the expression of parallelism in ROOT are briefly characterized together with the structural changes applied in the building and testing infrastructure which were necessary to put them in production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Ionospheric theory

The effects of the atmospheric dynamics on the ionosphere and neutral chemistry of the stratosphere, mesosphere, and thermosphere were studied. Effects of vertically propagating planetary waves on NO densities in the 70 to 120 km altitude region were investigated. A time dependent model was developed to calculate the transport of NO due to planetary wave induced winds. These transports are sensitive to the planetary wave forcing used at the lower boundary, as well as to the structure of the zonal mean basic state. Fluxes and transport of NO are calculated for the months of January and February, using a separate basic state and boundary forcing for each month. The zonal mean wind profile for the months of January and February were inferred from NMC data. A major stratospheric warming occurred near the end of the month of February. The large planetary wave amplitude and reduction in zonal mean wind velocities due to this warming are reflected in the February average boundary forcing and zonal mean state.

Source record↗

Pressure visualization (PreViz) package version 1.0 user's guide

The Pressure Visualization (PreViz) package is a software tool which merges a wireframe model of the test aircraft with pressure data represented as a series of displacement vectors normal to the aircraft's skin. The PreViz package automates much of the researcher's data reduction effort, reduces the time required to review large amounts of pressure data, presents the data more clearly than tabular listings, and provides a wireframe description for a black and white graphic suitable for a technical publication (the actual graphic images must be created by a local package since PreViz has no graphics capability). Although designed for pressure data, the PreViz package works equally well for any surface property (such as structural loading or skin temperature). Written in ANSI-standard FORTRAN 77 and self-contained, PreViz executes in UNIX, VAX/VMS, and CDC/NOS host environments.

Bingel, Bradford D.↗

Atomic Dynamics of Multi‐Interfacial Migration and Transformations

Redox-induced interconversions of metal oxidation states typically result in multiple phase boundaries that separate chemically and structurally distinct oxides and suboxides. Directly probing such multi-interfacial reactions is challenging because of the difficulty in simultaneously resolving the multiple reaction fronts at the atomic scale. Using the example of CuO reduction in H 2 gas, a reaction pathway of CuO → monoclinic m-Cu 4 O 3 → Cu 2 O is demonstrated and identifies interfacial reaction fronts at the atomic scale, where the Cu 2 O/m-Cu 4 O 3 interface shows a diffuse-type interfacial transformation; while the lateral flow of interfacial ledges appears to control the m-Cu 4 O 3 /CuO transformation. Together with atomistic modeling, it is shown that such a multi-interface transformation results from the surface-reaction-induced formation of oxygen vacancies that diffuse into deeper atomic layers, thereby resulting in the formation of the lower oxides of Cu 2 O and m-Cu 4 O 3 , and activate the interfacial transformations. In conclusion, these results demonstrate the lively dynamics at the reaction fronts of the multiple interfaces and have substantial implications for controlling the microstructure and interphase boundaries by coupling the interplay between the surface reaction dynamics and the resulting mass transport and phase evolution in the subsurface and bulk.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermal diffusivity recovery and defect annealing kinetics of self-ion implanted tungsten probed by insitu transient grating spectroscopy

Tungsten is a promising candidate material for plasma-facing armour components in future fusion reactors. A key concern is irradiation-induced degradation of its normally excellent thermal transport properties. In this comprehensive study, thermal diffusivity degradation in ion-implanted tungsten and its evolution from room temperature (RT) to 1073 K is considered. Five samples were exposed to 20 MeV self-ions at RT to achieve damage levels ranging from 3.2 x 10 -4 to 3.2 displacements per atom (dpa). Transient grating spectroscopy with in-situ heating was then used to study thermal diffusivity evolution as a function of temperature. Using a kinetic theory model, an equivalent point defect density is estimated from the measured thermal diffusivity. The results showed a prominent recovery of thermal diffusivity between 450 K and 650 K, which coincides with the onset of mono-vacancy mobility. After 1073 K annealing samples with initial damage of 3.2 x 10 -3 dpa or less recover close to the pristine value of thermal diffusivity. For doses of 3.2 x 10 -2 dpa or higher, on the other hand, a residual reduction in thermal diffusivity remains even after 1073 K annealing. Transmission electron microscopy reveals that this is associated with extended, irradiation-induced dislocation structures that are retained after annealing. A sensitivity analysis shows that thermal diffusivity provides an efficient tool for the assessing total defect content in tungsten up to 1000 K.

36 MATERIALS SCIENCE↗

Characterizing regional-scale temporal evolution of air dose rates after the Fukushima Daiichi Nuclear Power Plant accident

In this paper, we quantify the temporal changes of air dose rates in the regional scale around the Fukushima Dai-ichi Nuclear Power Plant in Japan, and predict the spatial distribution of air dose rates in the future. We first apply the Bayesian geostatistical method developed by Wainwright et al. (2017) to integrate multiscale datasets including ground-based walk and car surveys, and airborne surveys, all of which have different scales, resolutions, spatial coverage, and accuracy. This method is based on geostatistics to represent spatial heterogeneous structures, and also on Bayesian hierarchical models to integrate multiscale, multi-type datasets in a consistent manner. We apply this method to the datasets from three years: 2014 to 2016. The temporal changes among the three integrated maps enables us to characterize the spatiotemporal dynamics of radiation air dose rates. The data-driven ecological decay model is then coupled with the integrated map to predict future dose rates. Results show that the air dose rates are decreasing consistently across the region. While slower in the forested region, the decrease is particularly significant in the town area. The decontamination has contributed to significant reduction of air dose rates. By 2026, the air dose rates will continue to decrease, and the area above 3.8 μSv/h will be almost fully contained within the non-residential forested zone.

54 ENVIRONMENTAL SCIENCES↗