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At least 379 records · Page 21

Critical steps in preventing future pandemics. Early lessons from the Covid-19 crisis for addressing natural and deliberate biological threats.

This report summarizes a virtual workshop on early lessons from the COVID-19 pandemic as they pertain to proactively addressing future biological threats. Co-hosted by Sandia National Laboratory (Sandia) and the Council on Strategic Risks (CSR) in August 2020, the discussion involved experts who at that time were leading innovative efforts in various U.S. government agencies, industry, and academia sharing observations from their ongoing pandemic response efforts. Based on the input by these expert participants, it is clear that even though the pandemic response is ongoing, the following recommendations will be important to consider for more successfully addressing biological threats in the future: Continue building on the cross-sector collaboration and agility shown in the COVID-19 response; Expand capabilities for detecting biological threats early; Prioritize ways to create and disseminate medical countermeasures even faster; Create the U.S. bio industrial base needed for rapid response to biological threats, and keep it healthy; and, Major government reorganization may not be needed if there is effective work to form coalitions, improve coordination, and expand steady-state and surge capacities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

AI-Based Upgrades to Observational Data Centers to Facilitate Data Interoperability

Focal Areas: (1) Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing). Focal areas 2 and 3 have critical dependencies to the modernization described. Key benefits to the focal areas: (1) Modernized observatory framework capable of agile adaptive observation, (2) Advanced instrument and data tagging supporting AI data acquisition for assimilation or validation, and (3) Widespread data interoperability bridging Earth system prediction scales

54 ENVIRONMENTAL SCIENCES↗

Collaborative Research: Explosive reconnection in relativistic magnetically-dominated plasmas (Final Report)

Magnetic fields can be the dominant component of astrophysical plasmas, so that the magnetic energy density might exceed even the rest-mass energy density of matter. In this extreme (and largely unexplored) regime the magnetic field controls the overall plasma evolution, dissipation, and acceleration of non-thermal particles. This plasma regime, applicable to a variety of astrophysical sources - magnetars, pulsars and pulsar wind nebulae (PWNe), jets of Active Galactic Nuclei (AGNs) and Gamma-Ray Bursters (GRBs) - is dramatically different from laboratory plasmas, the magnetospheres of planets, and the interplanetary plasma. Relativistic astrophysical sources then provide an unique opportunity to study the fundamental plasma physics of magnetically-dominated plasmas; a novel and fast-evolving field of theoretical research which, by investigating energy conversion and particle energization processes in plasmas, is of vital importance to the Fusion Energy Sciences DoE program. Data coming from astrophysical high-energy missions, especially the Crab Nebula flares recently observed by the Fermi and AGILE satellites, suggest that the acceleration of non-thermal particles to the highest energies occurs in magnetic reconnection events - a major change of paradigm in high-energy astrophysics. Most importantly, observations demand that particle acceleration should proceed extremely fast (with accelerating electric field of the order of the magnetic field) and on macroscopic scales (much larger, e.g., than the microscopic plasma skin depth). We are conducting studies of the microphysics of magnetically-dominated plasmas focussing in particular on the highly dynamic regime of explosive reconnection and associated particle acceleration in relativistic plasmas. We are studying the stability and explosive plasma dynamics, particle acceleration and radiation production in a number of idealized plasma configurations that approximate relevant astrophysical sources (like the magnetic ABC structures and interacting flux tubes, as well as generalizations of analytical models of X-point collapse to relativistic plasmas). The well-studied case of the Crab Nebula is taken as a prototypical example for the application of the model. We are combining analytical studies of explosive magnetic dynamics and dissipation in relativistic plasmas with particle-in-cell (PIC) simulations and fluid simulations. The theoretical model, fluid and particle-in-cell simulations are cross-checked for agreement and convergence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Characterization of Embedded Sensors in Stainless Steel Test Articles and Design/Planning for MAGNET Testing

The nuclear industry is pursuing microreactors that can be factory assembled and deployed to remote regions for reliable power generation. One class of microreactors uses a monolithic metal core block coupled to heat pipes for heat rejection, which results in significant thermal stresses in the monolithic structures. This work describes the initial characterization and test plan for evaluating stainless steel test articles fabricated with embedded sensors for measuring heat pipe performance limits, as well as spatially distributed temperatures and strains during electrically heated thermal testing. The electrically heated testing will be performed in the non-nuclear Microreactor Agile Non-Nuclear Testbed and Single Primary Heat Extraction and Removal Emulator facilities located at Idaho National Laboratory. The goals of these tests are to (1) accurately monitor temperature and strain distributions that result from differential thermal expansion in the test articles and (2) quantify heat rejection limits of heat pipes as a function of operating temperature and working fluid during steady-state and transient operations. More generally, the ability to monitor component and system health during microreactor operation is attractive for providing a high sensor density to inform a limited number of microreactor operators to ultimately reduce operation and maintenance costs and move toward semi-autonomous operation. This report discusses the characterization of embedded thermocouples and fiber optic sensors in relevant test articles, including cylindrical pipes and hexagonal monolithic test articles for heat pipe-based reactors. The sensors were embedded by placing them in machined channels and then building up additional material by using ultrasonic additive manufacturing (UAM). UAM is a solid-state welding process that uses downward pressure and a lateral scrubbing motion to bond thin metal foils to a base material layer by layer. The ultrasonic welding process relies on the plastic deformation of the metal—as opposed to typical melting and solidification—to break oxide scales and bond the metal layers. The characterization of these embedded sensors included evaluating fiber optic signal attenuation, observing residual strain in the fibers, investigating microstructural and mechanical aspects, and demonstrating the sensors under various thermal loads and acoustic vibrations. Post-embedding characterization showed a fine grain structure (<1 μm) near the interfaces of the bonded foils as a result of severe deformation from the welding process. A large increase in hardness was observed at the foil interfaces and the fiber/matrix interface compared with the bulk matrix. Even when compared with the SS304 interfaces, the higher hardness observed around the embedded fiber suggests a higher degree of deformation due to the soft metal coating around the silica fiber core. The distributed fiber-optic temperature sensors and embedded thermocouples reliably measured temperature distributions during steady-state and transient thermal testing. The embedded fiber-optic sensors reliably measured strain during both transient and steady-state testing and properly identified resonant frequencies during acoustic testing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Advanced Computing, Data Science, and Artificial Intelligence Research Opportunities for Energy-Focused Transportation Science

The Energy Efficient Mobility Systems (EEMS) technology landscape is complex and rapidly evolving, which provides both tremendous opportunities and formidable challenges. Significant alterations to the mobility landscape are underway due to the advent of vehicle and infrastructure connectivity, autonomous driving, and rapid passenger- and freight-vehicle electrification. Advanced computing will play an increasingly important role in enabling the EEMS program to understand and identify the most important levers to improve the energy productivity of future integrated mobility systems. It is also driving new approaches to mobility and the research to unlock an affordable, efficient, safe, and accessible transportation future. Driving much of this change is the collection, analysis, and strategic use of massive amounts of diverse, complex data from infrastructure and vehicles with on-board sensors and data storage and transmission capabilities. Diverse and representative data are key to implementing approaches to maximize mobility energy productivity. While high-fidelity modeling of integrated transportation networks has strengthened our understanding of dynamic movement and behavior patterns, existing tools must be expanded beyond their current focus. This work necessitates data infrastructure investments (e.g., secure-streaming data platforms driven by ubiquitous sensors and video analytics) as well as investments in critical capabilities for large-scale automated analysis and organization using modern machine learning, statistics, and artificial intelligence. Other chief needs include agile, large-scale storage that can be quickly searched and queried for relevant data to support validation and model development, data-sharing agreements, and formatting standards for key data types. The future of public transit must be explored in greater detail, research must inform design, and opportunities must be identified for improving the mobility productivity of public transit in both urban and rural America.

33 ADVANCED PROPULSION SYSTEMS↗

GDSA PFLOTRAN Development (FY2021)

The Spent Fuel & Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2021 advances of the PFLOTRAN Development group of the SFWST Campaign. The mission of this group is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of generic disposal concepts. In FY 2021, development proceeded along three main thrusts: software infrastructure, code performance, and process model advancement. Software infrastructure improvements included implementing an Agile software development framework and making improvements to the QA Test Suite. Code performance improvements included development of advanced linear and nonlinear solvers as well as design of flexible smoothing algorithms for capillary pressure functions. Process modeling advancements included the addition of flexible thermal conductivity function definitions and refinement of multi-continuum reactive transport to support Sandia’s participation in DECOVALEX

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Multi-fidelity thermal modeling of laser powder bed additive manufacturing

Laser powder bed fusion (LPBF) Additive manufacturing (AM) has attracted interest as an agile method of building production metal parts to reduce design-build-test cycle times for systems. However, predicting part performance is difficult due to inherent process variabilities. This makes qualification challenging. Computational process models have attempted to address some of these challenges, including mesoscale, full physics models and reduced fidelity conduction models. The goal of this work is credible multi-fidelity modeling of the LPBF process by investigating methods for estimating the error between models of two different fidelities. Two methods of error estimation are investigated, adjoint-based error estimation and Bayesian calibration. Adjoint-based error estimation is found to effectively bounding the error between the two models, but with very conservative bounds, making predictions highly uncertain. Bayesian parameter calibration applied to conduction model heat source parameters is found to effectively bound the observed error between the models for melt pool morphology quantities of interest. However, the calibrations do not effectively bound the error in heat distribution.

36 MATERIALS SCIENCE↗

DOE Microreactor Program: Summary of Experimental Capabilities Development and Activities

This document provides a summary of the experimental capabilities and activities developed and currently performed under the U.S. Department of Energy’s (DOE’s) Microreactor Program. These capabilities, along with other laboratory capabilities, are available to support developer and other stakeholder needs. Specific experimental capabilities described in this document include the single primary heat extraction and removal emulator (SPHERE), the microreactor agile non-nuclear experimental test bed (MAGNET), microreactor applications research validation and evaluation (MARVEL), yttrium hydride fabrication, the Hypatia critical experiment series, and a brief overview of the National Criticality Experiments Research Center (NCERC), which provides the platform to conduct experiments and training with critical assemblies and fissionable material.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Testbeds for test Readiness: Strategic Snapshot

Test bed engineering, monitoring for underground explosive and nuclear testing will be needed if the United States returns to a test posture of nuclear device testing. To maintain and rebuild the capability of test readiness, agile cost-effective test beds are needed and LANL as well as NNSS are the perfect locations to do this. Shallow and deep boreholes should be created to research containment science, diagnostic placement and optimization, coupling and emplacement science, tracer use for fracture and cratering research, and validation of test article performance.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Developing Multi-Gene CRISPRa/I Programs to Accelerate DBTL Cycles in ABF Hosts Engineered for Chemical Production (CRADA 468)

Bacterial metabolism is comprised of large and complex gene networks that can produce valuable chemical products. Sophisticated organism engineering efforts are required to optimize production of high-value compounds from these networks. In principle, synthetic multi-gene transcriptional programs could be constructed to reengineer these networks for efficient industrial chemical production. In practice, however, our incomplete ability to understand and model the underlying networks, combined with our limited ability to predictably control the expression of multiple genes makes achieving this goal difficult. To overcome these challenges, we will combine new CRISPR-Cas multi-gene expression programs with computational modeling, machine learning, and multi-omics data to enhance the efficacy of design-build-test-learn (DBTL) cycles. For industrially promising microorganisms in early stages of development, creating technologies for rapidly engineering complex multi-gene programs could be transformative for accelerating data- and model-driven strain design. New CRISPR-Cas tools allow programmable gene activation (CRISPRa) or repression (CRISPRi) at multiple genes simultaneously, using the catalytically inactive Cas9 protein (dCas9) with guide RNAs that recognize DNA targets through predictable Watson-Crick base pairing. To enable accelerated DBTL cycles, we will combine these technologies with advanced Agile BioFoundry (ABF) capabilities for multi-omics data collection and machine learning. We will demonstrate the immediate applicability of these tools by rapidly improving the production of an industrial aromatic in multiple ABF organisms. We recently identified and optimized new transcriptional activators that can be linked to programmable CRISPR-Cas DNA binding domains to activate gene expression in E. coli. We can now use these CRISPRa tools as generalizable trans-acting regulators for combinatorial multi-gene expression tuning that can be easily transferred to new pathways and networks without additional genome engineering. We anticipate these tools will also transfer to new hosts. We have recently found that CRISPRa systems developed in E. coli can be readily ported to Pseudomonas putida, suggesting that multi-gene CRISPRa/i programs for diverse ABF organisms may be within reach.

59 BASIC BIOLOGICAL SCIENCES↗

Application of Machine Learning to Improve Biobased Glucaric Acid Production (CRADA 504)

The Agile Biofoundry (ABF) is a multi-national lab consortium funded by the DOE Bioenergy Technologies Office that has developed a biofoundry that enables the rapid deployment of bioproducts into the market. Working with four ABF laboratory members (National Renewable Energy Laboratory (NREL), Pacific Northwest National Laboratory (PNNL), Lawrence Berkeley National Laboratory (LBNL), and Argonne National Laboratory (ANL)), Kalion will use advanced high throughput techniques, advanced analytics, and machine learning to optimize the production environment for glucaric acid. Low-cost, high-purity glucaric acid enables products in a wide range of fields to improve the chemical properties of products and applications ranging from water treatment, polymers & textiles, coatings, detergents, and pharmaceuticals. With its broad range of applications, glucaric acid has the potential to demonstrate how such bio-based materials offer great benefit to the US economy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sandia / IBM Discussion on Machine Learning for Materials Applications [Slides]

This report includes a compilation of several slide presentations: 1) Interatomic Potentials for Materials Science and Beyond–Advances in Machine Learned Spectral Neighborhood Analysis Potentials (Wood); 2) Agile Materials Science and Advanced Manufacturing through AI/ML (de Oca Zapiain); 3) Machine Learning for DFT Calculations (Rajamanickam); 4) Structure-preserving ML discovery of a quantum-to-continuum codesign stack (Trask); and 5) IBM Overview of Accelerated Discovery Technology (Pitera)

36 MATERIALS SCIENCE↗

COVID-19 Data Curation Effort: An Initial Analysis of the Data

During the COVID-19 pandemic of 2020, major case reporting outlets quickly coalesced around two or three primary vendors. Johns Hopkins University and The New York Times were among the more prominent, and all were of great value to the nation, particularly during the uncertain early stages of the pandemic. They primarily focused on three major attributes: number of new cases, deaths, and recovery. Recognizing that many states were reporting very detailed data sets (e.g., hospital beds) at a county level or finer, the ORNL Pandemic Modeling team embarked on a major data curation effort from March to June 2020 for the purpose of capturing this wealth of detailed data. The challenge of curating this data was daunting. The number of attributes reported by the states grew on almost on a weekly basis. States were routinely shifting their web tool strategies away from easily parsable HTML-based formatting to new Tableau and ArcGIS content. This growth in the sheer number of attributes, combined with the unpredictable shifts in data format, meant an aggressive and agile combination of automated scripting and manual scraping was required to capture new daily streams. Further, the team had to scale up staff and widen its approach for capture and storage. As a result, the team collected more than 11 million data points. Following the close of this data collection effort on June 30 th , 2020, the team embarked on a major effort to appraise what had been collected, including an inventory list, spatial completeness, temporal completeness, scale and geographic characteristics, and a determination. A report on this matter was submitted on September 15 th , 2020, titled “DOE COVID-19 Data Curation Effort: Overview of Data Collection Coverage”. Over 2000 unique attributes had been netted over a wide range of spatial scales, including state, county, zip codes, health regions, and census blocks. Over 11 million individual data points were collected across these attributes, and spatial coverage (in total) included all 50 states and multiple territories. What became apparent in the process is that in the absence of any data standards, many states reported a wide variety of unique attributes that were not always compatible with attributes reported in other states. As time continued, states began adding new attributes and offering finer grain detail in some older attributes. This meant that not all data streams existed for the entire time period; in fact, the number tended to increase dramatically towards the end. Often, states would begin an attribute series and then stop altogether. These highly variable and uncertain conditions illuminated the need for harmonization approaches that would reconcile and conflate changing attribute names and detail over time. For example, grouping racial data reported as either Black or African American, depending on the state, into a single harmonized attribute. These choices would make a within-state analysis possible during the time period and lead to potential between-state analytics later on. This was almost entirely a manual decision process, requiring some subjective decision-making at times, to prevent a fragmented, short-lived collection of time series fragments that would offer few insights into trends, patterns, and correlates. This report imports harmonized data for state and county into the World Spatio-Temporal Analytics and Mapping Project (WSTAMP). WSTAMP is a major space-time analysis and visualization tool developed at ORNL for the National Geospatial-Intelligence Agency specifically for this kind of exploratory analysis. WSTAMP offers a rich analytical and graphical environment consisting of a wide range of analytics. These include time series plots, statistical summaries, data mining techniques, trend and pattern detection, and hypothesis generation.

59 BASIC BIOLOGICAL SCIENCES↗

Position Papers for the ASCR Workshop on Cybersecurity and Privacy for Scientific Computing Ecosystems

At the request of the Department of Energy's (DOE) Office of Advanced Scientific Computing Research (ASCR), this program committee has been tasked with organizing a workshop to identify basic research needs in cybersecurity and privacy to better support DOE's science and energy mission. As part of the process, the program committee is soliciting community input in the form of position papers to help identify significant use cases, facility issues, and other barriers to enabling verifiably trustworthy computational science while preserving data confidentiality as appropriate for scientific workflows of interest to DOE. The program committee will review these position papers and based on the fit of their area of expertise and interest, selected contributors will have the opportunity to participate in the workshop currently planned as a virtual event November 3-5th, 2021. The thrust areas that will be explored by this workshop are the following: (1) Algorithms for secure, scalable, privacy-enhancing technologies and frameworks, including: Federated AI/ML, Differential privacy, Randomized algorithms, Adversarial modeling & simulation, Graph algorithms, and Formal methods; (2) Platforms to support the entire scientific-computing ecosystem, including edge computing for large-scale experiments, focusing on heterogeneous systems and distributed systems, including: Heterogeneous computing systems, Distributed computing systems, and Secure data architectures; and (3) Data workflows to allow agile use of data while preserving integrity and privacy, making the important properties verifiable either at runtime or post-computation, including: Integrity and provenance and Data management infrastructure. Topics that are out-of-scope for the workshop include discussing specific proposed solutions or areas that are clearly out of DOE's fundamental and applied-sciences mission scope, e.g., cryptography, enterprise security, and general-operations technology.

97 MATHEMATICS AND COMPUTING↗

Emerging Trends and Systemic Issues Influencing Today’s U.S. Electric Grid

With increasing shifts from vertically integrated to horizontally structured operations and from centralized to distributed electric power delivery, today’s electric power grid (the “grid”) operators and designers face the challenge of creating an architecture that accommodates a host of diverse requirements. The grid’s modes of operation must address concerns of reliability and stability, new deployments of renewable energy sources, threats from cyber-attacks and natural disasters, and increasingly distributed system operations. Grid modernization calls for a reliable, affordable, sustainable, agile, secure, and resilient grid. However, the modernization of the U.S. power grid is hampered by mounting complexity and diverging objectives from owners and operators and is consequently risky and fraught with potential missteps. Flawed architecture, design, and implementation will lead to stranded investments and lost opportunities. A principled approach to minimize risk and develop a robust grid of the future is to begin with a sound architecture for the grid to inform the design process. Architecture development starts with the context of influencing factors that provide constraints as well as driving goals. This report provides the context of emerging trends and cross-cutting systemic issues in the U.S. electric power grid and serves as a vital input for grid architecture development.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Multi-Process Tooling

Decisions made early in the automotive design process influence material selection, which in turn dictates process selection and tool design. Because of tool build time and cost of tooling, the original path is not easily altered, even if there is compelling evidence that another material or process would be beneficial. This project focused on tool design that is agile enough to allow its use in multiple processes—injection, injection compression, and extrusion-compression. This tool design allows for the manufacture of components with the most efficient process or materials, without building multiple, single-process tools. The primary purpose of the Multi-Process Tool project was to physically demonstrate that a single, well-designed tool could be used to manufacture parts with a variety of materials that require different processes. A multi-process tool would be beneficial to providing data for any changes to the process since materials and processes can be interchanged without incurring additional tool cost(s). Battery tray parts, (representative of a multi-process tool, were successfully manufactured using various types of materials, such as fiber reinforced (carbon fiber and/or glass fibers, recycled carbon fibers), amorphous (PP, TPU), semi-crystalline (PA6, PA66), and crystalline (thermoset epoxy resin) polymers. Processing of the parts was achieved by injection molding, compression molding, compression overmolding, and injection overmolding. Specimens extracted from various locations on the battery tray parts were evaluated for mechanical properties (flexure and interlaminar shear strength properties). The results show that the tool can be used to produce parts from a wide range of materials and processes with no degradation of the physical or cosmetic properties.

42 ENGINEERING↗

Q-18: Advanced System Development Fact Sheet

Q-18 provides Systems and Design Engineering for Future Weapons Systems and Technology up to Phase 3 or 6.3 with emphasis on improved performance, safety, produceability and agility of the future stockpile. The group regulars engages and partners with DoD customers, NNSA as well as other divisions across the LANL campus including to complete its mission. The group is forward leaning and provides Future System and System Agnostic Design and System Engineering support to a wide range of experiments from internally fielded technology tests to hydrodynamic and subcritical experiments including fabrication for small component level to full scale prototypes and test articles, test article assembly, and mechanical and electrical design.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗