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DOE OSTI2016

Dynamical observation and detailed description of catalysts under strong metal–support interaction

Understanding the structures of catalysts under realistic conditions with atomic precision is crucial to design better materials for challenging transformations. Under reducing conditions, certain reducible supports migrate onto supported metallic particles and create strong metal–support states that drastically change the reactivity of the systems. The details of this process are still unclear and preclude its thorough exploitation. Here, we report an atomic description of a palladium/titania (Pd/TiO 2 ) system by combining state-of-the-art in situ transmission electron microscopy and density functional theory (DFT) calculations with structurally defined materials, in which we visualize the formation of the overlayers at the atomic scale under atmospheric pressure and high temperature. We show that an amorphous reduced titania layer is formed at low temperatures, and that crystallization of the layer into either mono- or bilayer structures is dictated by the reaction environment and predicted by theory. Moreover, it occurs in combination with a dramatic reshaping of the metallic surface facets.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Cyclic Background Noise Variations on Infrasound Microbarometers From Micrometeorology and Human Activity

Infrasound microbarometers deployed on the Earth's surface capture pressure fluctuations and acoustic signatures, revealing trends in surface wind speed and cycles in ambient sound. Previous studies investigated wind noise trends at quarter day resolution and urban acoustic background variations on hourly to weekly scales. Cyclic variations at sub-hourly resolution over local distances remain unaddressed. We show that topography-driven micrometeorology impacts diurnal background noise levels below 10 Hz. Anthropogenic noise occurs over daily and weekly cycles, with inputs from traffic, ventilation systems, and power lines. These noise patterns vary at stations spaced less than a kilometer apart. We observe these phenomena by using a circular spectrogram to visualize frequency trends over a periodic temporal scale. This study demonstrates that infrasound microbarometer deployments can highlight localized wind patterns and time scales of human activity. The results suggest that future microbarometer deployments may benefit from site noise surveys before selecting final sensor locations.

Malach, Amrit Kaur [Sandia National Lab. (SNL-CA),↗

DOE OSTI2022

AGNs in post-mergers from the ultraviolet near infrared optical northern survey

The kinematic disturbances associated with major galaxy mergers are known to produce gas inflows, which in turn may trigger accretion onto the supermassive black holes (SMBH) of the participant galaxies. While this effect has been studied in galaxy pairs, the frequency of active galactic nuclei (AGNs) in fully coalesced post-merger systems is poorly constrained due to the limited size or impurity of extant post-merger samples. Previously, we combined convolutional neural network (CNN) predictions with visual classifications to identify a highly pure sample of 699 post-mergers in deep r-band imaging. In the work presented here, we quantify the frequency of AGNs in this sample using three metrics: optical emission lines, mid-infrared (mid-IR) colour, and radio detection of low-excitation radio galaxies (LERGs). We also compare the frequency of AGNs in post-mergers to that in a sample of spectroscopically identified galaxy pairs. We find that AGNs identified by narrow-line optical emission and mid-IR colour have an increased incidence rate in post-mergers, with excesses of ~4 over mass- and redshift-matched controls. The optical and mid-IR AGN excesses in post-mergers exceed the values found for galaxy pairs, indicating that AGN activity in mergers peaks after coalescence. Conversely, we recover no significant excess of LERGs in post-mergers or pairs. Finally, we find that the [O III ] luminosity (a proxy for SMBH accretion rate) in post-mergers that host an optical AGN is ~0.3 dex higher on average than in non-interacting galaxies with an optical AGN, suggesting that mergers generate higher accretion rates than secular triggering mechanisms.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

In-Situ Characterization Tools for Evaluating Radiation Tolerance and Elemental Migration in Perovskites

This paper discusses the in-situ characterization tools designed to assess radiation tolerance and elemental migration in perovskite materials. With the increasing use of perovskites in various technological applications, understanding their response to radiation exposure is paramount. Ion Beam Induced Charge (IBIC) emerges as a powerful tool for investigating the radiation tolerance of perovskites at the microscale. By employing focused ion beams, IBIC allows for the spatial mapping of charge carriers, offering insights into the material's electronic response to radiation-induced defects. This technique enables researchers to pinpoint areas of enhanced or suppressed charge collection, providing valuable information on the perovskite's intrinsic properties under irradiation. Rutherford Backscattering Spectrometry (RBS) complements the study by offering a quantitative analysis of elemental migration in perovskite materials. Through the precise measurement of backscattered ions, RBS provides a detailed understanding of the elemental composition and distribution within the perovskite lattice after radiation exposure. The integration of IBIC and RBS techniques in in-situ experiments enhances the comprehensive characterization of radiation effects on perovskites.

ion beams↗

DOE OSTI2019

Scalable Contour Tree Computation by Data Parallel Peak Pruning

As data sets grow to exascale, automated data analysis and visualization are increasingly important, to intermediate human understanding and to reduce demands on disk storage via in situ analysis. Trends in architecture of high performance computing systems necessitate analysis algorithms to make effective use of combinations of massively multicore and distributed systems. One of the principal analytic tools is the contour tree, which analyses relationships between contours to identify features of more than local importance. Unfortunately, the predominant algorithms for computing the contour tree are explicitly serial, and founded on serial metaphors, which has limited the scalability of this form of analysis. While there is some work on distributed contour tree computation, and separately on hybrid GPU-CPU computation, there is no efficient algorithm with strong formal guarantees on performance allied with fast practical performance. Furthermore, we report the first shared SMP algorithm for fully parallel contour tree computation, with formal guarantees of O(lg V lg t) parallel steps and O(V lg V) work for data with V samples and t contour tree supernodes, and implementations with more than 30× parallel speed up on both CPU using TBB and GPU using Thrust and up 70× speed up compared to the serial sweep and merge algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Combining Agent Based Modeling and System Dynamics to Investigate the Circularity of Plastics

The United States currently produces about 1 million metric ton of ocean plastic pollution annually. One proposed solution to combat plastic waste is a circular economy (CE), which aims to transition from today's take-make-waste linear pattern of production and consumption to a system where the value of resources is maximized over time. Two key methods in industrial ecology are useful in assessing the viability of CE: (1) System Dynamics (SD) and (2) Agent Based Modeling (ABM). In prior work, the plastic life cycle was modeled with SD and ABM. The two models calculate recycling rates and costs in different ways, making it difficult to pinpoint necessary next steps. We integrate the ABM and SD models - linking the emergent patterns from micro-level human decisions to system level processes - which allows a more comprehensive understanding of feedbacks, costs, and environmental impacts. The integrated model is more accurate, and can be used to visualize recycling rates and human health and environmental impacts over time. The difference between the integrated and original SD model prompts a Sobol sensitivity analysis, which is used to understand which behavioral factors most affect plastic recycling patterns. We find that the habitual component is typically the most influential in promoting positive recycling behavior. Additionally, we utilize the combined model to understand and visualize how various behavioral intervention scenarios, like improved access to recycling programs and cart tagging, influence recycling patterns; these results can guide future policy-making.

agent-based modeling↗

DOE OSTI2021

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) [SWR-20-87]

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. The Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework allows stakeholders to quantify and visualize potential regional and sectoral transfers of impacts that could result from transitioning to a circular economy, with particular focus on energy materials. The framework uses system dynamics to model material flows for multiple circular economy pathways and decisions are based on learning-by-doing and are implemented via cost and strategic value of different circular economy pathways. It uses network theory to track the spatial and sectoral flow of functional units across a graph and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable to accommodate multiple energy materials and multiple energy technologies. The primary goal of CELAVI is to help answer questions about how material flows and environmental and economic impacts of energy systems might change if the circularity of energy systems increases.

Eberle, Annika↗

DOE OSTI2022

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) v.1.3.1 9/30/2022 [SWR-20-87]

Eberle, Annika↗

DOE OSTI2016

2016 CSSE L3 Milestone: Deliver In Situ to XTD End Users

This report summarizes the activities in FY16 toward satisfying the CSSE 2016 L3 milestone to deliver in situ to XTD end users of EAP codes. The Milestone was accomplished with ongoing work to ensure the capability is maintained and developed. Two XTD end users used the in situ capability in Rage. A production ParaView capability was created in the HPC and Desktop environment. Two new capabilities were added to ParaView in support of an EAP in situ workflow. We also worked with various support groups at the lab to deploy a production ParaView in the LANL environment for both desktop and HPC systems. . In addition, for this milestone, we moved two VTK based filters from research objects into the production ParaView code to support a variety of standard visualization pipelines for our EAP codes.

"In Situ" production↗

DOE OSTI2021

Multiscale Patterning from Competing Interactions and Length Scales

We live in an era of complexity marked by impressive new tools powering the scientific method to accelerate discovery, prediction, and control of increasingly complex systems. In common with many disciplines and societal challenges and opportunities, materials and condensed matter sciences are beneficiaries. The volume and fidelity of experimental, computational, and visualization data available, and tools to rapidly interpret them, are remarkable. Conceptual frameworks, including multiscale, multiphysics modeling of this complexity, are fueled by the data and, in turn, guide directions for future experimental and computational strategies. In this spirit, we discuss the importance of competing interactions, length scales, and constraints as pervasive sources of spatio-temporal complexity. We use representative examples drawn from materials and condensed matter, including the important role of elasticity in some technologically important quantum materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Satellite Enveloped with STITCHED Engineering Sensors for Detection of Approaching Objects

Today as well as tomorrows spaceborne assets impact almost all areas of national and nuclear security. Spaceborne assets can not only collect and disseminate valuable data, well beyond just the visual, but also track terrestrial-based mobile assets in real-time, and active spaceborne platforms potentially pose serious risk to vulnerable earth-based systems and infrastructures. The capability to defend national spaceborne assets from attack/interference is critical for security interests. This effort supports this mission through the cost-effective preeminent detection of approaching threats to our nation’s vital resources, in order to help secure and trust these high-value assets against the threats of tomorrow. This project develops novel fabrication techniques for conformal, low-profile and lightweight leakywave antenna (LWA) detection/imaging systems, which fuses technical embroidery (TE) and laser ablation (LA) processes with LWA design. Technical embroidery is an emerging field in additive textile manufacturing where flexible materials and functionalized fabrics are created for a wide variety of uses and purposes, while laser ablation is the process of removing material from a solid surface by irradiating it with a laser beam. Here, thin, conformal antenna designs are designed, modeled and fabricated using both TE and LA, to create lightweight, flexible and conformal object detection and imaging radars. This novel development ensures our nation’s ability to field advanced lightweight and conformal technologies to protect spaceborne assets.

42 ENGINEERING↗

DOE OSTI2022

Transforming Energy Through Computational Excellence: A Virtual Test-Drive of Energy Scenarios

Researchers at the National Renewable Energy Laboratory (NREL) are conducting groundbreaking research to decarbonize transportation systems and reduce emissions. As they plan for growing populations and related demands on aging infrastructure and energy systems, local transportation departments and city planners are facing significant, complex challenges. New approaches to planning and operations, as well as capitalizing on rapidly advancing technology, can address mobility and energy-centric challenges, including cost and energy efficiency, emissions reduction, decarbonization, and congestion.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

National Transmission Planning Study - Long-Term Modeling Results

The National Transmission Planning Study (NTP Study) analyzed the transformation needed to ensure the U.S. transmission system continues to reliably meet electricity demand as the power sector evolves. The study linked several long- and short-term power systems models to test numerous interregional and regional transmission buildout scenarios. The results included in this dataset are from the long-term capacity expansion modeling, completed with NREL's ReEDS model. This includes nearly 100 future transmission scenarios with a wide range of economic, reliability, and resilience conditions. The dataset includes all the results visualized in the Tableau Public site, as linked below.

Array↗

DOE OSTI2017

Geographic Information Systems as an Opportunity for Public Engagement in Environmental Data Analysis for Nuclear Waste Management - 17505

For half a century, scientists across government agencies, industry, academia and other research organizations have been using geographic information system (GIS) tools to display data collected for a wide variety of programs. Recent technology advances have made it possible for the public to also use GIS tools to display data. Meanwhile, around the world, volunteers are increasingly participating in citizen science activities that involve collecting environmental observations and measurements. Considering themes of broad interest to which citizen science and GIS tools could be applied, integrated nuclear waste management represents a potential opportunity for public engagement in environmental data analysis. In the United States, the Department of Energy's (DOE's) goal is to develop solutions for the long-term, sustainable management of the nation's spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from commercial electricity generation, as well as national defense activities. The DOE has been exploring options for an integrated waste management system to transport, store, and dispose of SNF and HLW. To support its efforts, DOE has been exploring ways to seek broad input from the public. Literature was reviewed to assess recent advances in GIS technology and citizen science that could contribute to public engagement in waste management planning. Results identified a variety of promising tools and applications that are readily accessible online, including QGIS and the U.S. Environmental Protection Agency's (EPA's) Real Time Geo-spatial Data Viewer (RETIGO). For example, interested members of the public could illustrate air quality, water quality, and other environmental data in GIS plots to visually represent local conditions over time. This paper highlights potential opportunities for those interested in citizen science and GIS tools as part of exploring options for public engagement in planning for an integrated waste management system. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Genome expansion by a CRISPR trimmer-integrase

CRISPR–Cas adaptive immune systems capture DNA fragments from invading mobile genetic elements and integrate them into the host genome to provide a template for RNA-guided immunity. CRISPR systems maintain genome integrity and avoid autoimmunity by distinguishing between self and non-self, a process for which the CRISPR/Cas1–Cas2 integrase is necessary but not sufficient. In some microorganisms, the Cas4 endonuclease assists CRISPR adaptation, but many CRISPR–Cas systems lack Cas4. Here we show here that an elegant alternative pathway in a type I-E system uses an internal DnaQ-like exonuclease (DEDDh) to select and process DNA for integration using the protospacer adjacent motif (PAM). The natural Cas1–Cas2/exonuclease fusion (trimmer-integrase) catalyses coordinated DNA capture, trimming and integration. Five cryo-electron microscopy structures of the CRISPR trimmer-integrase, visualized both before and during DNA integration, show how asymmetric processing generates size-defined, PAM-containing substrates. Before genome integration, the PAM sequence is released by Cas1 and cleaved by the exonuclease, marking inserted DNA as self and preventing aberrant CRISPR targeting of the host. Together, these data support a model in which CRISPR systems lacking Cas4 use fused or recruited exonucleases for faithful acquisition of new CRISPR immune sequences.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

CPU Volume Rendering of Adaptive Mesh Refinement Data

Adaptive Mesh Refinement (AMR) methods are widespread in scientific computing, and visualizing the resulting data with efficient and accurate rendering methods can be vital for enabling interactive data exploration. In this work, we detail a comprehensive solution for directly volume rendering block-structured (Berger-Colella) AMR data in the OSPRay interactive CPU ray tracing framework. In particular, we contribute a general method for representing and traversing AMR data using a kd-tree structure, and four different reconstruction options, one of which in particular (the basis function approach) is novel compared to existing methods. Here, we demonstrate our system on two types of block-structured AMR data and compressed scalar field data, and show how it can be easily used in existing production-ready applications through a prototypical integration in the widely used visualization program ParaView.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Performance Assessment of a Generic Nuclear Waste Repository in Shale - 18392

A performance assessment (PA) is an important component of a comprehensive safety analysis for a nuclear waste repository. In a PA, probabilistic simulations of the total repository system are performed, and results are evaluated against performance metrics. Uncertainty and sensitivity analyses help prioritize additional research and model development. The United States Department of Energy (DOE) has been developing a state of the art PA simulation software tool-kit, Geologic Disposal Safety Assessment (GDSA) Framework, that couples increasingly higher fidelity models of subsystem processes into total system PA simulations. Over the past several years, PAs of generic repositories in three geologic media (salt, shale, and crystalline rock) have demonstrated ongoing developments in capability. The current PA of a nuclear waste repository in a generic shale formation showcases GDSA Framework, including capabilities in domain discretization (Cubit), multi-physics simulations (PFLOTRAN), uncertainty and sensitivity analysis (Dakota), and visualization (Paraview). The generic shale reference case considers the disposal of 22,000 metric tons heavy metal of commercial spent nuclear fuel (SNF) in a generic shale formation. PA simulations account for the thermal load and radionuclide inventory of the waste form, components of the engineered barrier system including waste package and buffer, and components of the natural barrier system including the host rock shale and underlying and overlying stratigraphic units. Two repository layouts are considered, one for emplacement of waste packages containing 12 pressurized water reactor (PWR) assemblies, and one for 4-PWR waste package emplacement. Model domains are half-symmetry and contain between 7 and 22 million grid cells. Grid refinement captures the detail of individual waste packages, emplacement drifts, access drifts, and shafts. Simulations are run in a high-performance computing (HPC) environment on 512 or 2048 processes. The governing equations describing coupled heat and fluid flow and reactive transport are solved with PFLOTRAN, an open-source, massively parallel multiphase flow and reactive transport code. Additional simulated processes include waste package degradation; waste form dissolution; radioactive decay and ingrowth in aqueous, solid, and adsorbed phases; and a simple biosphere based on a pumping well. Simulations are run to 106 y; dose and radionuclide concentrations are observed within aquifers at a point approximately 5 km downgradient of the repository. Dakota is used to sample likely ranges of input parameters including waste form and waste package degradation rates and properties of engineered and natural materials to quantify uncertainty in predicted concentrations and sensitivity to input parameters. Given the assumptions of the reference case, results of 12-PWR and 4-PWR simulations are very similar. Dose at the pumping well 5-km downgradient of the repository does not exceed 10-9 Sv/y. I-129 is the largest contributor to dose. The dose due to Cl-36, the next largest contributor, is orders of magnitude smaller. At the pumping well, the concentration of I-129 5-km downgradient does not exceed 10-14 mol/L. Rank correlation coefficients indicate that the maximum concentration of I-129 within the aquifer is sensitive to shale (repository host rock) porosity and aquifer permeability. These results affirm that HPC-capable codes can be used to simulate important multi-physics couplings directly in a total system performance assessment of a geologic repository, and can be used in prioritization of future research and model development. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Used Nuclear Fuel-Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS)

This will be licensed via RSICC. A new, integrated data and analysis system has been designed to simplify and automate the performance of accurate and efficient evaluations for characterizing the input to the overall nuclear waste management system -UNF-Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS). A relational database within UNF-ST&DARDS provides a standard means by which UNF-ST&DARDS can succinctly store and retrieve modeling and simulation (M&S) parameters for specific spent nuclear fuel analysis. A library of various analysis model templates provides the ability to communicate the various set of M&S parameters to the most appropriate M&S application. Interactive visualization capabilities facilitate data analysis and results interpretation. UNF-ST&DARDS current analysis capabilities include (1) assembly-specific depletion and decay, (2) and spent nuclear fuel cask-specific criticality and shielding. Currently, UNF-ST&DARDS uses SCALE nuclear analysis code system for performing nuclear analysis.

Banerjee, Kaushik↗