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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Recent Advancements in Catalytic Fast Pyrolysis for the Production of Fuels and Chemicals from Biomass

Catalytic fast pyrolysis (CFP) is a promising biorefinery technology platform for generating both fuel blendstocks and chemical co-products. The versatility of this platform is afforded by (1) the coupling of a thermochemical deconstruction step to a catalytic step that enables tuning of the product slate and (2) the diversity of accessible products across gaseous, liquid, and solid streams. However, there are a number of challenges impeding commercial viability for this CFP platform, including high process costs caused by low carbon efficiency to bio-oil due to coking and light gas formation, the quality and properties of the bio-oil dictate processability for downstream operations, and the heterogeneity of the bio-oil limits quality of resulting fuel blendstocks. This presentation will discuss our efforts to address these challenges through a combined experimental-computational approach to catalyst design and process development, with a specific focus on (1) modifying product composition through catalyst design and (2) generating olefinic and oxygenated chemical co-products.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Crucible Melter Simulation in Nek5000

Nuclear tank waste at the Hanford site is slated for vitrification in large scale refractory-lined melters to transform it into a stable borosilicate waste form suitable for long-term storage or disposal. Molten glass corrodes the refractory lining over time at a rate correlated to the velocity of molten glass against the refractory-lined wall. To properly design a melter and plan for maintenance, it is necessary to accurately model the glass flow and find the correlation between flow velocity and corrosion rate. This modeling was started in STAR-CCM+ CFD software and is being continued in Nek5000 for its fast-running and quick turnaround code. This poster explains the basic process of reconstructing the geometry, fluid properties, and heating of test melters in Nek5000. The geometry is imported from a mesh file and boundary conditions assigned based on surface IDs. The fluid properties are set in the .par and .usr case files. The heating of the actual crucibles in joule heating with electrodes but simulated in Nek5000 with a volumetric heat source term. This volumetric heat source is fit to the actual heating profile with piecewise polynomials and exponentials. Basic results and verification methods are explained in the poster, as well as further work that must be done to complete modeling.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Lignin-First Biorefinery Development

Cost-effective biomass fractionation is an enabling, grand challenge for biorefining, especially when both carbohydrates and lignin are targeted for valorization. The advent of Reductive Catalytic Fractionation (RCF) - an active stabilization approach that solubilizes lignin from biomass and catalytically depolymerizes it into a narrow slate of monomers and oligomers - represents a potential step forward for this important goal. In the Lignin-First Biorefinery Development project, we are employing techno-economic analysis (TEA) and life cycle assessment (LCA) to guide bench-scale R&D efforts towards cost-effective RCF-based biorefining. This project is critical to lignin valorization efforts and could enable the use of woody feedstocks in a traditional biochemical conversion context. To date, we have conducted the first rigorous TEA and LCA study of the RCF process, developed a flow-through system to separate biomass and the chemical catalyst in RCF chemistry, developed models for solvolysis chemistry and transport phenomena for poplar, and co-led an international, authoritative perspective on guidelines for the research community on how to best practice lignin-first biorefining. The primary challenges for the lignin-first RCF process going forward are catalyst stability, the need to utilize, recover, and recycle high boiling point solvents to lower RCF reactor pressure, and the challenge of operating RCF continuously - all of which are being directly tackled by this project.

biomass↗
DOE OSTI2023

Simulation and Optimization of Volatile Fatty Acid Upgrading Strategies for Sustainable Transportation Fuel Production

The multicomponent nature of and variability of biomass makes chemical upgrading via a single process stream to a single end use infeasible for most feedstocks. A more promising approach is to identify upgrading strategies (encompassing bioprocessing, catalysis, and separations) which valorize varied biomass fractions to distinct products to which each is best suited. A robust procedure to carry out this goal should incorporate comparison of various upgrading procedures as well as suitability of products to a slate of identified end uses. We applied this strategy to one biomass-derived feedstock, volatile fatty acids (VFAs) derived from wet waste arrested anaerobic digestion, by developing a computer program, VFA Upgrading to Liquid Transportation fUels Refinery Estimation (VULTURE) which evaluates VFA catalytic upgrading to liquid transportation fuels. VULTURE considers multiple separations, catalysis (ketonization, hydrogenation), and fuel application options, generating hundreds of candidate scenarios for a given VFA stream, then selects several promising strategies that optimize bio-content of products with properties best suited for target fuel types. We find that VFAs are upgraded most efficiently when separate light alcohol (C3-6) and heavy hydrocarbon or alcohol (C7-13) fractions are targeted to create gasoline and heavy-duty (diesel or jet) fuels or fuel blends. Surrogate property testing of VULTURE-recommended fuels reveals that most predictive models employed are robust, while rigorous process simulation shows that the simple unit operation assumptions used in VULTURE are largely accurate, especially for heavy-duty fuel synthesis. Techno-economic and life-cycle analyses show that VFA-derived fuels are profitable and have dramatically (=57%) lower carbon intensities than fossil analogs.

BIOMASS FUELS↗
DOE OSTI2023

2.3.2.100 - Biological Lignin Valorization (BLV)

The Biological Lignin Valorization (BLV) project develops microbial strains and associated bioprocesses to convert lignin-derived aromatic compounds into value-added bioproducts. Our main objective in the BLV project is to achieve industrially relevant bioproduction metrics that can directly contribute to the economic viability and improved sustainability of the integrated lignocellulosic biorefinery, in collaboration with complementary BETO-funded lignin valorization projects. Specifically, the BLV project works closely with the BETO-funded Lignin Utilization project, which provides bio-available aromatic compounds from chemo-catalytic lignin depolymerization. We use the robust soil bacterium, Pseudomonas putida, as our primary microbial host for the conversion of lignin-derived compounds to bioproducts. To date, we have focused on atom-efficient bioproducts that can be used as either direct replacement chemicals or performance-advantaged bioproducts, including cis,cis-muconic acid, beta-ketoadipic acid, and 2-pyrone-4,6-dicarboxylic acid. From model aromatic substrates, we have achieved titers of each of these compounds approaching 40 g/L and productivity values ranging from 0.5 to over 1 g/L/hr, all at 90% molar yield or higher. From real lignin streams, we have thus far achieved 24 g/L, 0.66 g/L/hr, and theoretical yield of beta-ketoadipic acid. A major pursuit now is to reach industrially relevant performance metrics on an expanded slate of lignin-derived streams.

BIOMASS FUELS↗
DOE OSTI2023

2.3.4.104 - Lignin Conversion to Sustainable Aviation Fuel Blendstocks

The Lignin Conversion to Sustainable Aviation Fuel Blendstocks (LigSAF) project focuses on the conversion of lignin-rich streams to deoxygenated aromatic and cycloalkane blendstocks in the jet fuel range. This work is done in close collaboration with the BETO-funded Lignin-First Biorefinery Development project and industrial scale-up partners, and the work is closely guided by analysis to develop cost-effective and sustainable routes to produce lignin-based SAF blendstocks. To date, we have demonstrated the continuous catalytic conversion of a lignin oil from poplar to deoxygenated aromatic products at -85% C-mol yield. This hydrodeoxygenation process uses a stable, earth-abundant catalyst and requires no solvent. We have also established a baseline process model and associated techno-economic analysis and life cycle assessment that together demonstrate the potential to achieve cost parity with fossil carbon-based jet fuel at -70% reduction in greenhouse gas emissions. Current work is focused on expanding the slate of feedstocks for hydrodeoxygenation to include lignin oils from softwoods, agricultural residues, and grasses as well as from hydrolysis lignin substrates from biochemical conversion and pulp-and-paper processes. We are also undertaking catalyst development efforts to tune the reaction selectivity from aromatic compounds to cycloalkanes. Lastly, we are investigating reaction engineering strategies to slurry solids for hydrodeoxygenation reactions.

aromatics↗
DOE OSTI2023

Using Life Cycle Assessment to Inform CBI Research Priorities

Life cycle assessment (LCA) is used within the Center for Bioenergy Innovation (CBI) to provide information about how feedstock agricultural practices, supply chain logistics, biorefinery operating parameters, and the slate of biofuels and products contribute to environmental impacts, and how CBI's research priorities can result in less impactful biofuel supply chains. This poster provides an overview of the LCA methodology used within CBI and focuses on data needs in general and from other CBI teams. Assumptions and simplifications within biofuel LCA studies are reviewed, including options for modeling multi-functional processes. Calculation details for life cycle environmental impacts used within CBI - global warming potential, cumulative energy demand, and the Available Water Remaining indicator - are presented, along with a discussion of carbon intensity as an alternative metric for evaluating sustainable aviation fuel and other biofuels. The process of interpreting impact results to guide research priorities is discussed, with examples drawn from CBI's upcoming manuscript on switchgrass yield and cell wall composition.

bioenergy↗
DOE OSTI2023

Detector R&D needs for the next generation $e^+e^-$ collider

The 2021 Snowmass Energy Frontier panel wrote in its final report "The realization of a Higgs factory will require an immediate, vigorous and targeted detector R&D program". Both linear and circular $e^+e^-$ collider efforts have developed a conceptual design for their detectors and are aggressively pursuing a path to formalize these detector concepts. The U.S. has world-class expertise in particle detectors, and is eager to play a leading role in the next generation $e^+e^-$ collider, currently slated to become operational in the 2040s. It is urgent that the U.S. organize its efforts to provide leadership and make significant contributions in detector R&D. These investments are necessary to build and retain the U.S. expertise in detector R&D and future projects, enable significant contributions during the construction phase and maintain its leadership in the Energy Frontier regardless of the choice of the collider project. In this document, we discuss areas where the U.S. can and must play a leading role in the conceptual design and R&D for detectors for $e^+e^-$ colliders.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Special Considerations for the Removal and Disposal of Micro-Reactor Experiments

Idaho National Laboratory (INL) is preparing to host several microreactor experiments through 2030 and beyond. Two new test beds currently under development will operate as microreactor or nuclear system experiment user facilities. Test bed experiments will be performed in series, with each nuclear experiment installed, operated, and removed before installation of the subsequent experiment. The necessarily brief transition period between experiments introduces unique equipment removal and radioactive waste disposal challenges. This paper evaluates equipment removal and radioactive waste management topics associated with tight sequencing of nuclear experiments and presents some of the solutions and approaches currently planned to meet these special considerations for one such experiment, the Molten Chloride Reactor Experiment (MCRE), slated for operation at INL’s Laboratory for Operation and Testing in the United States (LOTUS). The MCRE project is a collaboration between Southern Company Services, TerraPower, and INL, among others, to provide integral nuclear data that will advance molten salt fast reactor technology. MCRE will be the first critical fast-spectrum circulating fuel system ever operated and the first experiment operated in the LOTUS test bed. The experiment will nominally operate at zero power with planned low power excursions as part of operational planning for MCRE has been to minimize at-power operations to limit fission product formation while still achieving experimental objectives. After the experiment is complete, MCRE will be allowed to radioactively decay for a short period (nominally 90 days) prior to system defueling, flushing, removal, and disposal of all MCRE equipment, readying the test bed for the next nuclear experiment. Equipment removal and radioactive waste disposal have been integral to MCRE project planning since the Cooperative Research and Development Agreement was formalized in 2021. Due to requirements for future use of the test bed, the MCRE system, of necessity, must be removed in a much shorter time frame than typical for historic reactor decommissioning projects at INL. This results in minimal time for radioactive decay, resulting in not only elevated radiation dose rates but also the presence of short-to-medium-lived isotopes not typically encountered in the reactor decommissioning and radioactive waste management space. Additional unique constraints placed on the project include lack of intrinsic remote-operations capabilities in the test bed, space constraints in the test bed once MCRE has been installed, and contamination minimization requirements to return the test bed to as-found conditions to enable future use. This paper discusses planned solutions to these challenges. Approaches for implementing remote or semi-remote technologies in a non-hot cell environment with limited space availability are discussed. The paper also summarizes the systems engineering approach for concept development and design of equipment removal systems, which are being implemented concurrent with the MCRE design phase, providing feedback to system designers to incorporate features enabling efficient and safe equipment removal approaches. The timing of this paper at a relatively early phase of the project is meant to highlight the importance of early planning for nuclear system decommissioning while reactor design is ongoing to allow design feedback on componentry driven from decommissioning system needs. As new, innovative nuclear reactor technologies enter the nuclear market sector, reactor experiments are crucial for providing new integral nuclear data that establish safe operational margins for technology advancement. Microreactor experiments at INL will require safe, effective, and timely decommissioning approaches, which in turn require nuclear systems designed to expedite decommissioning. In addition to the advancement of nuclear reactor technologies, these nuclear experiments provide an opportunity to demonstrate, deploy, and test new removal and disposal capabilities to support the next generation of nuclear reactor technology.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Refining Absorber Shroud Geometry to Maximize Power Output and Reduce Power Peaking in ATF Test Train

In the wake of the Fukushima Daiichi nuclear power plant accident in 2011, the accident tolerant fuels (ATF) program was initiated to enhance the safety of light-water reactor fuels, placing significant emphasis on cladding. A crucial step for the broad implementation of ATF in commercial reactors involves irradiation testing of the fuel designs. ATF-2D, the latest experiment in the ATF series, is slated to undergo irradiation in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). ATF-2D is a joint effort of the INL with industry partners General Electric Global Research; Framatome; General Atomics; the Japan Atomic Energy Agency; Hitachi-GE Nuclear Energy, Ltd; Global Nuclear Fuel-Japan Co., Ltd; Nippon Nuclear Fuel Development Co., Ltd; and Mitsubishi Heavy Industries, Ltd. The ATF-2D test train design consists of four tiers, each housing six rodlets. The device will be inserted in Loop 2A within the central flux trap of the ATR, and is anticipated to undergo irradiation throughout three 60-day cycles. Typical pressurized water reactor conditions will be emulated during the irradiation. The objective of the work presented here is to dimension neutron-absorbing hafnium (Hf) components surrounding the fuel rodlets, such that the axial power profile is flattened, while simultaneously ensuring that the total fission power output of the entire test train remains below 200 kW.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Refining Absorber Shroud Geometry to Maximize Power Output and Reduce Power Peaking in ATF Test Train

In the wake of the Fukushima Daiichi nuclear power plant accident in 2011, the accident tolerant fuels (ATF) program was initiated to enhance the safety of light-water reactor fuels, placing significant emphasis on cladding. A crucial step for the broad implementation of ATF in commercial reactors involves irradiation testing of the fuel designs. ATF-2D, the latest experiment in the ATF series, is slated to undergo irradiation in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). ATF-2D is a joint effort of the INL with industry partners General Electric Global Research; Framatome; General Atomics; the Japan Atomic Energy Agency; Hitachi-GE Nuclear Energy, Ltd; Global Nuclear Fuel-Japan Co., Ltd; Nippon Nuclear Fuel Development Co., Ltd; and Mitsubishi Heavy Industries, Ltd. The ATF-2D test train design consists of four tiers, each housing six rodlets. The device will be inserted in Loop 2A within the central flux trap of the ATR, and is anticipated to undergo irradiation throughout three 60-day cycles. Typical pressurized water reactor conditions will be emulated during the irradiation. The objective of the work presented here is to dimension neutron-absorbing hafnium (Hf) components surrounding the fuel rodlets, such that the axial power profile is flattened, while simultaneously ensuring that the total fission power output of the entire test train remains below 200 kW.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Warm Unit Stand Assembly and Testing for Proton Improvement Plan - II

The Proton Improvement Project II (PIP II), situated at Fermilab, signifies a critical advancement in the realm of high-energy physics. PIP II, a linear accelerator renovation endeavor, aspires to double the output of the existing proton beam, reinforcing Fermilab’ s position as a vanguard in this field. The proton beam's creation involves a series of high-frequency cryomodules, necessitating environmental temperature arrays of magnets and vacuum pumps henceforth described as ‘Warm Units.’ The Warm Units include design features of : 1. insertion between the cryomodules, 2. multi-stage adjustments in six degrees of freedom to ensure precise beam alignment; 3. Natural frequency modes that avoid specified ranges. In adherence to Fermilab’ s stringent safety standards, comprehensive testing procedures are slated to validate the Warm Units' capacity to simultaneously achieve local alignment adjustments while averting low-frequency oscillation less than 15 Hertz. The testing regimen will scrutinize the Warm Units' alignment adjustment capabilities and their resilience against low-frequency oscillations, with an overarching objective of satisfying the Final Design Review criteria specific to the PIP II initiative. This project works to furnish technicians responsible for the assembly of Warm Units with a comprehensive guide for successful installation, concurrently documenting any requisite design modifications essential for achieving a real-world configuration.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Summary Report of the FY24 DOE Contributions to the GIF VHTR CMVB

The Generation-IV Forum (GIF) Very-High-Temperature Reactor-Computational Methods Validation and Benchmark (VHTR-CMVB) initiative, involving organizations from Korea Atomic Energy Research Institute (KAERI) (South Korea), Institute of Nuclear and New Energy Technology of Tsinghua University (INET) (China), U.S. Department of Energy (DOE) (U.S.), Joint Research Centre (JRC) (Europe), and Japan Atomic Energy Agency (JAEA) (Japan), is dedicated to the verification and validation of tools for High-Temperature Gas-Cooled Reactors (HTGRs) analysis, using data shared by Computational Methods Validation and Benchmark (CMVB) signatories. For FY24, the US DOE CMVB has committed to several critical activities. Under WP1, led by the US, the integration of the High Temperature Gas Cooled Reactor - Pebble-Bed Module (HTR-PM) Phenomena Identification and Ranking Table (PIRT) into the comparative PIRT is progressing, with a new draft of the comparison tables issued earlier this year and currently being utilized by INET for their contribution. Neutronic validation efforts under WP3 include the preparation of the burnup analysis benchmark, preliminary calculations, and the development of reference models and results. In WP2, a validation exercise for hot gas mixing in the lower plenum of HTR-PM is in progress, using experimental data from INET (China) to validate modeling approaches. A model of the experimental facility has been developed using StarCCM+, with initial calculations slated for presentation at the GIF CMVB meeting this fall. Another WP2 activity focuses on validating numerical models for air-cooled Reactor Cavity Cooling System (RCCS) with experimental data from the Wisconsin Madison RCCS facility. A high-fidelity model, developed using NEK-RS, is currently being validated with available data from a low power forced convection test. These efforts are aimed at enhancing and confirming the accuracy of HTGR analysis tools, ensuring their alignment with experimental data and regulatory requirements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Searches for New Physics With Muon Conversion at Fermilab and Triboson Production at the LHC

We report on several efforts to search for physics beyond the standard model of particle physics at broad energy scales. The Mu2e experiment at Fermilab will search for charged lepton flavor violation via the muon to electron conversion process, which is suppressed in the Standard Model. Mu2e will be operated at a low energy, yet can probe New Physics at very high mass scales (O(1e3 - 1e4 ) TeV). At high energies, the CMS experiment at the CERN LHC continues to deliver an impressive suite of Standard Model measurements and limits on a variety of New Physics signatures. Mu2e is under construction and slated to collect its first physics data in the coming years. This thesis describes work done during the construction phase of Mu2e and focuses on two critical areas: magnetic field modeling and statistical analysis. We describe a novel method for field modeling which we validate using a simulated dataset representing the expected magnetic field in the Detector Solenoid. This method blends a standard least-squares fitting technique that utilizes physically motivated analytical model functions with a novel physics informed network that is constructed to obey Maxwell’s equations. We show the technique can model the field with an accuracy of 10−7 despite the presence of injected noise in the pseudo-measurements at the 10−5 level. We then present preliminary results of the calibration of 3D Hall probes at the sub-10−4 level. These probes will be used to directly measure the Mu2e Detector Solenoid magnetic field on a sparse grid; these measurements serve as the input to the field model fitting. Finally, we describe the first implementation of both an unbinned shape analysis and a Bayesian interpretation applied to Mu2e pseudo-data. Up to 20% tighter limits can be set by the shape analysis compared to a standard cut & count analysis. The AlCap experiment collected data at PSI in 2015 to measure several important quantities related to nuclear muon capture on an aluminum target, which is a significant background process for Mu2e. The neutron emission from muon capture can introduce background hits in the Mu2e detectors and can increase radiation damage in various elements of the apparatus. We present measurements of the neutron group fluence and mean neutron multiplicity for muon capture on aluminum nuclei. Finally, we discuss an analysis of triboson production at CMS using an Effective Field Theory framework. Standard Model triboson production, which was first observed at CMS in 2020, has a relatively small cross section and provides direct access to both anomalous triple gauge couplings and quartic gauge couplings. These couplings, interpreted in the Standard Model Effective Field Theory, are studied in the present work. We target the boosted regime where the background rate is low and yields are enhanced when dimension-6 and dimension-8 Wilson coefficients are non-zero. We do not observe an excess in the data and therefore set bounds on the Wilson coefficients. For dimension-6 coefficients the tightest observed (expected) bounds are set on cW /Λ2 where Λ is the mass scale of new physics; the bounds are [−0.13, 0.12] TeV−2 ([−0.12, 0.12] TeV−2 ) at 95% CL. The tightest bounds in dimension-8 are set on fT,0 / Λ4 ; the observed (expected) bounds at 95% CL are [−0.63, 0.69] TeV−4 ([−0.54, 0.62] TeV−4 ). Additional results are presented which include scenarios where multiple Wilson coefficients are non-zero, the application of signal model clipping to address unitarity violation in Effective Field Theories, and a novel template fit developed for easier reinterpretation of our results.

Kampa, Cole Erik [Northwestern U. (main)] (ORCID:0↗
DOE OSTI2026

CAPTAN+X Data Converter Integration

Fermi National Accelerator Laboratory's CAPTAN (Compact And Programmable daTa Acquisition Node) series provides a flexible hardware platform for data acquisition across a range of experiments and facilities. The latest iteration, CAPTAN+X, is built around a Kintex-7 FPGA supporting four FPGA Mezzanine Card (FMC) connections. As part of a broader laboratory effort to bring facility systems under a Model-Based Systems Engineering (MBSE) framework, CAPTAN+X is one of several systems slated to be incorporated into this modeling environment in the near term. A necessary step toward that goal is incorporating the platform's core functionality, which centers on integration with the LXD31K4 FMC, a data converter module combining dual AD9652 analog-to-digital converters and dual AD9142A digital-to-analog converters. Achieving compatibility required resolving pin-mapping conflicts between the LXD31K4's High Pin Count connector and the CAPTAN+X's available pin types, adapting a Board Support Project originally written for an UltraScale-class evaluation board to the Kintex-7 architecture, replacing incompatible primitives, restructuring clock distribution, and manually configuring chip initialization in place of an unsupported soft-processor-based approach. Functional verification of the ADC and DAC channels, followed by closed-loop testing combining both converters with real-time filtering, confirmed correct operation of the integrated system. These results establish a working hardware and firmware baseline for the CAPTAN+X platform, positioning it for future inclusion in the laboratory's growing MBSE modeling effort.

Espinoza, David [Illinois U., Urbana (main)]↗
DOE OSTI2021

OpenMP application experiences: Porting to accelerated nodes

As recent enhancements to the OpenMP specification become available in its implementations, there is a need to share the results of experimentation in order to better understand the OpenMP implementation’s behavior in practice, to identify pitfalls, and to learn how the implementations can be effectively deployed in scientific codes. We report on experiences gained and practices adopted when using OpenMP to port a variety of ECP applications, mini-apps and libraries based on different computational motifs to accelerator-based leadership-class high-performance supercomputer systems at the United States Department of Energy. Additionally, we identify important challenges and open problems related to the deployment of OpenMP. Through our report of experiences, we find that OpenMP implementations are successful on current supercomputing platforms and that OpenMP is a promising programming model to use for applications to be run on emerging and future platforms with accelerated nodes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Molecular basis of β-lactam antibiotic resistance of ESKAPE bacterium E. faecium Penicillin Binding Protein PBP5

Abstract Penicillin-binding proteins (PBPs) are essential for the formation of the bacterial cell wall. They are also the targets of β-lactam antibiotics. In Enterococcus faecium , high levels of resistance to β-lactams are associated with the expression of PBP5, with higher levels of resistance associated with distinct PBP5 variants. To define the molecular mechanism of PBP5-mediated resistance we leveraged biomolecular NMR spectroscopy of PBP5 – due to its size (>70 kDa) a challenging NMR target. Our data show that resistant PBP5 variants show significantly increased dynamics either alone or upon formation of the acyl-enzyme inhibitor complex. Furthermore, these variants also exhibit increased acyl-enzyme hydrolysis. Thus, reducing sidechain bulkiness and expanding surface loops results in increased dynamics that facilitates acyl-enzyme hydrolysis and, via increased β-lactam antibiotic turnover, facilitates β-lactam resistance. Together, these data provide the molecular basis of resistance of clinical E. faecium PBP5 variants, results that are likely applicable to the PBP family.

59 BASIC BIOLOGICAL SCIENCES↗