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U.S. Department of Energy: National Virtual Biotechnology Laboratory (Technical Report)

With funding from the CARES Act, the U.S Department of Energy (DOE) established the National Virtual Biotechnology Laboratory (NVBL) in March 2020 to address key challenges associated with the COVID-19 crisis. The NVBL brought together the broad scientific and technical expertise and resources of DOE’s 17 national laboratories to help tackle medical supply shortages, discover potential drugs to fight the virus, develop and validate COVID-19 testing methods, model disease spread and impact across the nation, and understand virus transport in buildings and the environment. National laboratory resources leveraged for this effort include a suite of world-leading user facilities broadly available to the research community, such as light and neutron sources, nanoscale science research centers, sequencing and biocharacterization facilities, and high-performance computing facilities. As part of the NVBL framework, DOE rapidly assembled five project teams to (1) identify new targets for medical therapeutics; (2) develop innovations in testing capabilities; (3) provide epidemiological and logistical support; (4) understand viral fate and transport in the environment; and (5) address supply chain bottlenecks by harnessing extensive additive manufacturing capabilities. Each research team was charged with defining high-impact projects that could be completed in a 6-month sprint while coordinating their developments with academia, other government agencies, and the private sector. Within months, NVBL teams used DOE’s high-performance computers and light and neutron sources to identify promising candidates for antibodies and antivirals that universities and drug companies are now evaluating. NVBL researchers also developed new diagnostic targets and sample collection approaches, and supported efforts by the U.S. Food and Drug Administration, Centers for Disease Control and Prevention, and U.S. Department of Defense to establish national guidelines used in administering millions of tests. Researchers used artificial intelligence and high-performance computing to produce near-real-time data analysis to forecast disease transmission, stress on public health infrastructure, and economic impact, which supported decision-makers at the local, state, and national levels. To minimize virus uptake and protect human health, NVBL teams studied how to control indoor virus movement. Researchers also produced innovations in materials and advanced manufacturing that mitigated shortages in test kits and personal protective equipment, creating nearly 1,000 new jobs. Through its NVBL framework, DOE has contributed significantly to the nation’s COVID response, demonstrating in only a few months the critical impact of its national laboratories. NVBL’s accomplishments demonstrate not only the powerful resource represented by DOE’s national laboratories working together to meet national needs, but also the effectiveness of the integrated NVBL framework for rapidly responding to emergencies with research and development solutions. Going forward, the NVBL is poised to apply the unique capabilities and expertise of the national laboratory complex to future national and international emergencies, both natural and engineered. Through this framework, DOE will continue to be an integral component of agency-wide efforts to prepare for and respond to biorisks and other crises. This technical report describes the goals, progress, and results of NVBL’s five project teams—Molecular Design for COVID-19 Therapeutics, COVID-19 Testing, Epidemiological Modeling, Viral Fate and Transport, and Materials and Manufacturing of Critical Supplies—and lists each team’s publications and research output.

42 ENGINEERING↗

Irradiation of MiniFuel Targets Bearing TRISO Fuel Compacts (Status Report)

Irradiation testing of MiniFuel compacts bearing tristructural isotropic (TRISO) fuel particles was performed at Oak Ridge National Laboratory (ORNL) to support the development of Kairos Power’s (KP’s) fluoride salt–cooled high-temperature reactor concept. The fuel compacts were fabricated with TRISO fuel particles of different types—including low-enriched uranium oxide, uranium carbide (LEUCO), natural uranium oxide, uranium carbide (NUCO), and low-enriched uranium dioxide (LEUO 2 )—and inserted into MiniFuel irradiation targets. Five targets were assembled and inserted in the High Flux Isotope Reactor (HFIR) for four cycles. The data collected post-irradiation will provide experimental input to validate TRISO fuel performance models for high particle power operations. This report summarizes the completion of the HFIR irradiation, the as-irradiated numerical analysis, and the post-irradiation work performed to date. This work was performed under the Nuclear Science User Facility program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

ARIES Network Requirements Review

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all of its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. On May 1, 2021, ESnet and the DOE Office of Energy Efficiency and Renewable Energy (EERE), organized an ESnet requirements review of the ARIES (Advanced Research on Integrated Energy Systems) platform. Preparation for this event included identification of key stakeholders to the process: program and facility management, research groups, technology providers, and a number of external observers. These individuals were asked to prepare formal case study documents in order to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

ECP Software Technology Capability Assessment Report V3.0

The Exascale Computing Project (ECP) Software Technology (ST) focus area is responsible for (1) developing critical software capabilities that will enable the successful execution of ECP applications and (2) providing key components of a productive and sustainable exascale computing ecosystem that will position the US Department of Energy (DOE) and the broader high-performance computing (HPC) community with a firm foundation for future extreme-scale computing capabilities. This ECP ST Capability Assessment Report (CAR) provides an overview and assessment of current ECP ST capabilities and activities, giving stakeholders and the broader HPC community information that can be used to assess ECP ST progress and plan their own efforts accordingly. ECP ST leaders commit to updating this document on regular basis (every 6–12 months). Highlights from this version of the report are presented here. This version of the CAR contains the following updates relative to the previous revision: (1) This report highlights the progress with the Extreme-scale Scientific Software Stack (E4S) efforts. In particular, this report discusses how E4S continues to gain traction as a first-class entity in the HPC ecosystem, enabling new conversations with users, facilities, vendors, other US agencies, and international partners. (2) The several-page summaries of each ECP Level 4 project were updated to reflect recent progress and next steps (Section 4). Of particular note are the experiences of our teams on early-access systems for Frontier. (3) The E4S is described further. E4S is now updated via quarterly releases. E4S is the primary integration and delivery vehicle for ECP ST capabilities (Section 2.1.1). (4) The ECP ST software development kit (SDK) effort further refined its groupings (Section 2.1.2). The ECP ST focus area represents the key bridge between exascale systems and the scientists developing applications that will run on those platforms. ECP ST efforts contribute to approximately 70 software products (Section 2.1.3) in six technical areas (Table 1). Since publishing the previous revision of the CAR, the team has continued to evolve the product dictionary of official product names, which enables more rigorous mapping of ECP ST deliverables to stakeholders (Section 2.1.4).

97 MATHEMATICS AND COMPUTING↗

2021 Annual Site Environmental Report

This report provides the U.S. Department of Energy (DOE) and the public with information on the level of radioactive and non-radioactive pollutants (if any) that are added to the environment as a result of Princeton Plasma Physics Laboratory’s (PPPL) operations. The results of PPPL’s 2021 environmental surveillance and monitoring program are presented and discussed. The report also summarizes environmental initiatives, assessments, and community involvement programs that were undertaken in 2021. PPPL’s on-site operations were significantly curtailed in 2021 due to the global coronavirus pandemic. PPPL has engaged in fusion energy research since 1951. The Laboratory’s mission is to develop the scientific knowledge and advanced engineering to enable fusion to power the U.S. and the world, and to developing the understanding of plasmas from the nano- to the astrophysical scale. PPPL’s primary experiment, the National Spherical Torus Experiment-Upgrade (NSTX-U) is a collaboration among national laboratories, universities, and national and international research institutions and is a major element in the US Fusion Energy Sciences Program. Its design tests the physics principles of spherical torus (ST) plasmas, playing an important role in the development of smaller, more economical fusion reactors. Due to previous operational issues, NSTX-U did not operate in 2021. PPPL is engaged in a project to replace key NSTX-U components and systems to enable operation of this international fusion user facility. In 2021, PPPL’s radiological environmental monitoring program measured tritium in the air at the NSTX-U Stack and at onsite sampling stations. Using highly sensitive air monitors, PPPL is capable of detecting small changes in the ambient levels of tritium. The operation of an in-stack monitor located on D-site is used to demonstrate compliance with the National Emission Standard for Hazardous Air Pollutants (NESHAPs) regulations. Also included in PPPL’s radiological environmental monitoring program, are water monitoring – ground, surface, and waste waters. PPPL’s radiological monitoring program characterized the background levels of tritium in the environment and those data are presented in this report. Ground water monitoring continued under New Jersey Department of Environmental Protection’s (NJDEP) Site Remediation Program regulations. PPPL monitored for non-radiological contaminants, mainly volatile organic compounds (components of common degreasing solvents). In 2021, PPPL complied with permit limits for surface and sanitary discharges. PPPL was honored with awards for EPEAT-certified electronics purchasing and use of peracetic acid as an alternative water treatment chemical in its non-potable process water systems an NJDEP recycling award.

54 ENVIRONMENTAL SCIENCES↗

Status of the Optical Dilatometer Method of Evaluating the Peak Irradiation Temperatures of SiC Passive Monitors

The main objective of this project was to conduct a comparative assessment between the optical dilatometer method and resistivity method, using all 10 SiC temperature monitors provided by two Nuclear Science User Facility experiments: BSU-8242 and General Electric Hitachi. Unfortunately, due to multiple delays in acquiring, shipping, and cleaning the SiC temperature monitors, the project was only able to process one (1) SiC temperature monitor during this period. SiC temperature monitor KGT-3357 was evaluated via the optical dilatometer method to determine its peak irradiation temperature. The KGT-3357 sample was from the BSU-8242 experiment and designed for a temperature of 300°C and an exposure of 1 dpa. The optical dilatometer measurements indicated that the KGT-3357 SiC temperature monitor’s peak irradiation temperature range was 240–267°C, with sensitivity of approximately ±20°C. Additionally, this temperature range falls within the evaluated melt wire temperature range of 238.6–271.5 °C. The remaining six (6) SiC temperature monitors from the BSU-8242 experiment and three (3) from the General Electric Hitachi experiment will be used in the future work to further validate the optical dilatometer method for measuring SiC peak irradiation temperatures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Radiosonde Intercomparison and Validation (RIVAL) Field Campaign Report

Radiosondes provide the primary source of high-vertical-resolution temperature, humidity, and pressure data from the surface through to the lower stratosphere, and are a key component of the sustained measurement program at U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility observatories. At the end of 2017 the radiosonde manufacturer Vaisala ceased sales and production of the RS92 radiosondes, which were in use at the ARM field sites since 2005, and transitioned to the RS41 model. The Radiosonde Intercomparison and Validation (RIVAL) field campaign was proposed in order to undertake a sustained intercomparison and validation campaign at the Eastern North Atlantic (ENA), North Slope of Alaska (NSA) at Barrow, and Southern Great Plains (SGP) observatories in order to fully quantify the RS92-RS41 sonde differences and their dependence on all relevant influencing variables, and to understand the effects of the sonde model transition.

54 ENVIRONMENTAL SCIENCES↗

Corrected Moments in Antenna Coordinates (CMAC) X-SAPR Technical Report

In 2010 the Atmospheric Radiation Measurement user facility procured 3- and 5-cm wavelength radars for documenting the macrophysical, microphysical, and dynamical structure of precipitating systems. In order to maximize the scientific impact, the program supported the development of an application chain to correct for various phenomena in order to retrieve the “point” values of moments of the radar spectrum and polarimetric measurements. This report details the motivation, science, and progress to date as well as charting a path forward.

54 ENVIRONMENTAL SCIENCES↗

Basic Energy Sciences Network Requirements Review (Final Report)

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all of its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. Between March and September 2022, ESnet and the Office of Basic Energy Sciences (BES) of the DOE SC organized an ESnet requirements review of BES-supported activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about its relationship to the BES program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task, along with guidance on how the review would proceed in a virtual fashion.

97 MATHEMATICS AND COMPUTING↗

High Energy Physics Network Requirements Review: One-Year Update

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education (R&E) networking community. In April 2022, ESnet and the Office of High Energy Physics (HEP) of the DOE SC organized an ESnet requirements review of HEP-supported activities. Preparation for the review included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about the group’s relationship to the HEP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task, along with guidance on how the review would proceed in a virtual fashion.

97 MATHEMATICS AND COMPUTING↗

Cloud And Precipitation Experiment at Kennaook

The remote Southern Ocean is an area of great interest to atmospheric scientists because of its influence on global atmospheric and oceanic circulation. With less influence from aerosols produced by human activities than most areas on Earth, the region provides a view into preindustrial conditions. Climate projections for the entire Earth are sensitive to the aerosol-cloud-precipitation interactions in the Southern Ocean atmosphere. This is particularly true of the ubiquitous low-level clouds that control the amount of sunlight absorbed at the ocean surface. Satellite data suggest that cloud properties co-vary with the seasonal cycle of aerosols in the region. Seasonal variations in Southern Ocean aerosol properties are strong and well documented, but detailed vertically resolved measurements of clouds and precipitation in the marine boundary layer are lacking. To help fill this gap, the Atmospheric Radiation Measurement (ARM) user facility will deploy a set of instruments for the Cloud And Precipitation Experiment at Kennaook (CAPE-K) from April 2024 to September 2025 in northwestern Tasmania.

54 ENVIRONMENTAL SCIENCES↗

Air classification of forest residue for tissue and ash separation efficiency

The goal of this Case Study was to evaluate the performance of air classification of logging residues toward meeting conversion CMAs for carbon and ash contents, as compared to the static status quo Base Case system in which the residues are first dried and then ground in a hammer mill with a 6 mm screen and fines < 1.18 mm are removed. Also considered were moisture and ash impacts on throughput and Overall Operating Effectiveness (OOE), as well as delivered feedstock cost and minimum fuel selling price (MFSP). Laboratory data on the impacts of fan speed and moisture content on the separation efficiency of soil ash, needles and bark from white wood were received from FCIC Subtask 5.2. Average throughput and energy consumption data were obtained from the Bioenergy Feedstock National User Facility (BFNUF) for the same air classifier. These data were utilized to develop the necessary response surface equations to perform throughput analysis using discrete event simulation. Because the Base Case status quo system utilizes drying prior to grinding, we modeled the Case Study with drying prior to air classification and subsequent grinding of the separated white wood to isolate the individual quality and cost impacts of air classification relative to the Base Case system. Key takeaways from this Case Study are that air classification improves the quality of the final material, but increases the production cost, especially when lights are disposed; this becomes a tradeoff between increased conversion yield and the extra cost. Removing material should be done as early in the process as possible. Each operation that occurs prior to removing the material increases the cost of the disposed material and leads to wasted energy expenditures. As processes are included or modified, the impact on monetary and energy cost should be included in the decision process. Identifying alternative uses and the associated value for material that is separated from the feedstock stream will have a significant impact on the delivered cost of the material. Although there was an increase in production cost by adding air classification, there was a resulting benefit to the MFSP when meeting or exceeding all of the conversion CMAs; this was an important finding that should be explored further with FCIC Subtask 8.3 and potentially FCIC Task 6.

09 BIOMASS FUELS↗

Tethered Balloon System Merged Data (TBSMERGED) Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Tethered Balloon System Merged Data (TBSMERGED) Value-Added Product (VAP) integrates data from instruments flown on ARM’s tethered balloon system missions that collect in situ measurements of temperature, humidity, wind speed, wind direction, and aerosol properties with estimates of cloud base and boundary-layer height from a surface-based ceilometer to improve the ease of use of tethered balloon system (TBS) data sets. The TBSMERGEDINCLOUD VAP, a variation of TBSMERGED, includes supercooled liquid water content (tbsslwc) measurements collected within the cloud.

54 ENVIRONMENTAL SCIENCES↗

TRACER-MAP Field Campaign Report

During July-August 2022, the U.S. Department of Energy (DOE) Atmospheric System Research (ASR)-funded Tracking Aerosol Convection Interactions Experiment (TRACER)-MAP campaign completed an Atmospheric Radiation Measurement (ARM) user facility field study to measure and map aerosol, volatile organic compounds (VOC), trace gas, and select meteorological observations across Houston, Texas. That ASR project and ARM field campaign, TRACER-MAP, was designed to complement measurements made at the first ARM Mobile Facility (AMF1) by the Aerosol Observing System (AOS) during the TRACER campaign. In this manner, TRACER-MAP effectively extended aerosol measurements from the TRACER AMF deployment, increasing the spatial coverage across the Houston metropolitan area, characterizing a greater diversity of source mixtures (e.g., industrial, traffic, residential, and biogenic) and capturing air masses with differential aging of urban source emissions (e.g., downtown versus downwind). That rich data set now offers many possibilities for in-depth analysis that align with the ASR mission to “research aerosol processes that affect Earth’s radiative balance and hydrological cycle.”

54 ENVIRONMENTAL SCIENCES↗

2023 UAS Flights over the Blackwell-Tonkawa Area

This spring and summer, a series of uncrewed aerial system (UAS) flights will be made from the Blackwell Tonkawa Municipal Airport to the Southern Great Plains (SGP) atmospheric observatory. The SGP is operated by the U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) user facility.

54 ENVIRONMENTAL SCIENCES↗

Vertical Aerosol Profiling during SAIL (VAPS) Field Campaign Report

To more fully address the science goals of the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s Surface Atmosphere Integrated Field Laboratory (SAIL) campaign, particularly the key science question of “How strongly do aerosols affect the surface energy and water balance by altering clouds, precipitation, and surface albedo, and how do these impacts vary seasonally?”, our campaign added instrumentation to planned tethered balloon system (TBS) flights in May and July of 2022. A key aspect of aerosol-cloud interactions is understanding cloud condensation nuclei (CCN) and ice nucleating particle (INP) populations, and how they vary seasonally and spatially. Because the interactions between aerosols and clouds is the target of this work, vertical distributions are particularly important to evaluate. Measurements of aerosol at ground level, below-cloud, and in-cloud will allow a better understanding of the airmasses that are feeding cloud-active particles into low- and mid-level clouds. Measurements of INP and aerosol populations often differ between the ground and aloft, with relationships that likely depend on regional and seasonal. Because of this, collocated measurements of aerosol, CCN, and INP, across different seasons, are crucial to reducing uncertainties in relationships between ground-level and cloud-base aerosol populations. Our campaign added online measurements of CCN using a compact CCN counter and offline filter collections for measurement of INP populations to the SAIL campaign TBS flights in May and July of 2022. The CCN instrument, the CloudPuck, flew and successfully collected data for a total of eight flights across both campaign periods. The IcePuck flew for most flights during the same period. Both instruments have continued to be used for other campaign requests in the SAIL domain. Analysis of this data was proposed through a concurrent DOE Atmospheric System Research (ASR) project submission, which was not funded in 2022. A similar proposal, which would involve analysis of the samples and data collected from this campaign, has been resubmitted in 2023 but a funding decision has not yet been made. If the proposal is again declined, we will seek other resources to ensure that this data can be analyzed.

54 ENVIRONMENTAL SCIENCES↗

Real-Time, Simultaneous Soil Water Content and Meteorological Data Measurement to Support TRACER over Harris County, Texas (Field Campaign Report: Part I)

The main purpose of this project was to provide ground-truth and satellite-based soil water content data in the Houston, Texas, area to support the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s 2022 field campaign, the Tracking Aerosol Convection Interactions ExpeRiment (TRACER). This involved installing four soil monitoring stations at different locations in the Houston area, two of which were part of the ARM facility and two were ancillary. The two stations associated directly with ARM were installed alongside other facilities managed and maintained by the TRACER research team during the intensive operational period (IOP), one located at the La Porte, Texas airport and the other near Guy, Texas. Data from these stations were assimilated with similar data collected by the Harris County Flood Control District (HCFCD) to improve the spatial coverage of the real-time monitoring network. The ground-truth data were compared to the satellite-based (National Aeronautics and Space Administration [NASA]’s Soil Moisture Active Passive [SMAP] mission) data in the TRACER area of interest, and analyzed further to nowcast gridded data over the Houston area. The nowcasted, gridded data product was made available to TRACER researchers for use in climate and land-atmosphere interaction modeling that can help understand formation and persistence of convective storms in dense urban areas, and predict possible environmental events such as floods.

54 ENVIRONMENTAL SCIENCES↗

TRACER Lightning Mapping Array Field Campaign Report

Our observational contribution to the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Tracking Aerosol Convection Interactions Experiment (TRACER) was the deployment of additional Lightning Mapping Array sensors to provide enhanced capability to the Houston Lightning Mapping Array (HLMA) during the TRACER intensive operational period. To that end, the Texas Tech University personnel (Professor Bruning and Dr. Brunner, and graduate students Jessica Souza, David Singewald, Stephanie Weiss, and Matthew Miller) deployed two portable LMA antennae at locations G and B shown in the map below. The map also shows the predicted lightning flash detection efficiency in black contours, as well as color-shaded very-high-frequency (VHF) source detection efficiency, which roughly corresponds to the sensitivity to lightning channel detail. Feeds from these sensors were integrated in the HLMA processing in real-time and in post-processing, partially leveraging National Science Foundation support through the TRACER campaign that supported the core HLMA, operated by Timothy Logan.

54 ENVIRONMENTAL SCIENCES↗