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At least 343 records · Page 19

Cofactor maturase NifEN: A prototype ancient nitrogenase?

Nitrogenase plays a key role in the global nitrogen cycle; yet, the evolutionary history of nitrogenase and, particularly, the sequence of appearance between the homologous, yet distinct NifDK (the catalytic component) and NifEN (the cofactor maturase) of the extant molybdenum nitrogenase, remains elusive. Here, we report the ability of NifEN to reduce N 2 at its surface-exposed L-cluster ([Fe 8 S 9 C]), a structural/functional homolog of the M-cluster (or cofactor; [(R-homocitrate)MoFe 7 S 9 C]) of NifDK. Furthermore, we demonstrate the ability of the L-cluster–bound NifDK to mimic its NifEN counterpart and enable N 2 reduction. These observations, coupled with phylogenetic, ecological, and mechanistic considerations, lead to the proposal of a NifEN-like, L-cluster–carrying protein as an ancient nitrogenase, the exploration of which could shed crucial light on the evolutionary origin of nitrogenase and related enzymes.

59 BASIC BIOLOGICAL SCIENCES↗

Designing and prototyping extensions to the Message Passing Interface in MPICH

As HPC system architectures and the applications running on them continue to evolve, the MPI standard itself must evolve. The trend in current and future HPC systems toward powerful nodes with multiple CPU cores and multiple GPU accelerators makes efficient support for hybrid programming critical for applications to achieve high performance. However, the support for hybrid programming in the MPI standard has not kept up with recent trends. The MPICH implementation of MPI provides a platform for implementing and experimenting with new proposals and extensions to fill this gap and to gain valuable experience and feedback before the MPI Forum can consider them for standardization. Here, in this work, we detail six extensions implemented in MPICH to increase MPI interoperability with other runtimes, with a specific focus on heterogeneous architectures. First, the extension to MPI generalized requests lets applications integrate asynchronous tasks into MPI’s progress engine. Second, the iovec extension to datatypes lets applications use MPI datatypes as a general-purpose data layout API beyond just MPI communications. Third, a new MPI object, MPIX_Stream, can be used by applications to identify execution contexts beyond MPI processes, including threads and GPU streams. MPIX stream communicators can be created to make existing MPI functions thread-aware and GPU-aware, thus providing applications with explicit ways to achieve higher performance. Fourth, MPIX Streams are extended to support the enqueue semantics for offloading MPI communications onto a GPU stream context. Fifth, thread communicators allow MPI communicators to be constructed with individual threads, thus providing a new level of interoperability between MPI and on-node runtimes such as OpenMP. Lastly, we present an extension to invoke MPI progress, which lets users spawn progress threads with fine-grained control to adapt the communication performance to their application designs. We describe the design and implementation of these extensions, provide usage examples, and highlight their expected benefits with performance results.

97 MATHEMATICS AND COMPUTING↗

Beam optics design of a prototype 20 kW conduction-cooled SRF accelerator for medical sterilization

Superconducting technology has significantly advanced the capabilities of particle accelerators, facilitating higher beam-power operations for fundamental research at a comparatively lower cost. However, the conventional implementation of superconducting technology introduces complexities in the form of cryogenic plants, cryogenic distribution systems and substantial construction and operational cost. In response to these challenges, recent research efforts at Fermilab have been dedicated to the development of a cryogen-free, conduction-cooled Nb3Sn-based superconducting technology. This paper outlines the beam optics design of a 20-kW conduction-cooled compact superconducting accelerator for medical sterilization. The paper reviews both the physics and practical constraints associated with high beam-power operation within the context of industrial applications. The focus is on providing insights into the potential of this innovative technology to overcome existing challenges and pave the way for more accessible and efficient industrial particle accelerators.

Saini, A. [Fermilab]↗

Prototyping FLAG Monitoring in Splunk

Outline: Background; Motivation; Toolbox; Workflow; Results: Tracking & Reporting in Splunk; Wrap Up/Future Work/Questions

97 MATHEMATICS AND COMPUTING↗

Sequim Bay Underwater UXO (SBU2) Prototype Demonstration Site: Field Operations Summary, 2019

The U.S. Department of Defense (DoD) has identified more than 400 underwater sites that are potentially contaminated with munitions. Many of these sites are in shallow water (0–35 m deep) where the munitions pose a threat to human health and the environmental. To address this challenge, the Strategic Environmental Research and Development Program (SERDP) and Environmental Security Technology Certification Program (ESTCP) held a workshop in 2018 to establish the requirements and framework for developing a series of underwater unexploded ordnance (UXO) Standardized Demonstration sites (“test beds”) to support the evaluation of sensors, equipment, and technologies to detect UXO. Sequim Bay in Washington State was evaluated as a potential test bed and was determined to meet initial qualifying criteria with respect to environmental setting, and operational, logistical, and facilities support provided by the Pacific Northwest National Laboratory (PNNL).

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Development of National New Construction Weighting Factors for the Commercial Building Prototype Analyses (2003-2018)

The U.S. Department of Energy (DOE), Office of Building Technologies tasked Pacific Northwest National Laboratory to develop construction weights for various commercial building categories for the purpose of estimating weighted national energy savings from the development of ANSI/ASHRAE/IESNA Standard 90.1-2019 compared to ANSI/ASHRAE/IESNA Standard 90.1-2016. Disaggregate construction volume data was acquired from the McGraw Hill Construction Database for the years 2003-2018 and analyzed to develop detailed construction weights by climate zones, subzones and by states. These weights are provided in this report and will be subsequently used in developing a weighted national energy savings estimate for the impact of the 2019 standard. For the current update, PNNL reviewed the same data source with the latest construction data for the years 2003-2018.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

RSVP - Flu Like Illness and Respiratory Syndromes COVID-19 Syndromic Reporting Tool Prototype

Individuals infected with SARS-CoV-2, the virus that causes COVID-19, may be infectious between 1-3 days prior to symptom onset. People may delay seeking medical care after symptom development due to multiple determinants of health seeking behavior like availability of testing, accessibility of providers, and ability to pay. Therefore, understanding symptoms in the general public is important to better predict and inform resource management plans and engage in reopening. As the influenza season looms, the ability to differentiate between clinical presentation of COVID-19 and seasonal influenza will also be important to health providers and public health response efforts. This project has developed an algorithm that when used with captured syndromic trends can help provide both differentiation to various influenza-like illnesses (ILI) as well as provide public health decision makers a better understanding regarding spatial and temporal trends. This effort has also developed a web-based tool to allow for the capturing of generalized syndromic trends and provide both spatial and temporal outputs on these trends. This page left blank

59 BASIC BIOLOGICAL SCIENCES↗

Prototype Demonstration of an Integration of a Gibbs Energy Minimizer with TRANSFORM for Molten Salt Reactor Mass Accountancy Studies

Mass accountancy in a molten salt reactor (MSR) system is the ability to track and quantify the radioactive species throughout all portions of the reactor, not just the core. This is critical for the design, analysis, and regulation of these novel reactors. This report discusses a chemistry-based approach for understanding the chemical state, physical characteristics, and time-dependent location of a species throughout an MSR system. This report does not represent a completed capability; rather, it indicates that specific activities are needed (i.e., chemistry coupling and benchmark creation) and require sustained support to enable MSR development and deployment.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗