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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Nb$_{3}$Sn Accelerator Magnets. Designs, Technologies and Performance

The goal of this book is to summarize and review the vast experience with Nb 3 Sn accelerator dipole magnets accumulated in the United States, Europe, and Asia since the discovery and production of Nb 3 Sn composite conductors. Interest in Nb 3 Sn accelerator magnets is soaring, and their further development is rapidly gaining momentum worldwide, thanks to the growing maturity of this technology and its great potential for particle accelerators used in high-energy physics. This book is intended to contribute to the transfer of the accumulated experience with the design, technology, and performance of such magnets in view of the challenging requirements set by the needs for ever-higher collision energies in future colliders. Engineers and physicists working in the field of particle accelerators, as well as students studying courses in particle accelerator physics and technologies, may find it an indispensable source of information on Nb 3 Sn accelerator magnets. Readers with a general interest in the history of science and technology may also find useful information that was obtained over a long period of time, from the late 1960s to the present day.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Formation of a Secondary Phase in Thermally Evaporated MAPbI 3 and Its Effects on Solar Cell Performance

Thermal evaporation is a promising deposition technique to scale up perovskite solar cells (PSCs) to large areas, but the lack of understanding of the mechanisms that lead to high-quality evaporated methylammonium lead triiodide (MAPbI 3 ) films gives rise to devices with efficiencies lower than those obtained by spin coating. Here this work investigates the crystalline properties of MAPbI 3 deposited by the thermal coevaporation of PbI 2 and MAI, where the MAI evaporation rate is controlled by setting different temperatures for the MAI source and the PbI 2 deposition rate is controlled with a quartz crystal microbalance (QCM). Using grazing incident wide-angle X-ray scattering (GIWAXS) and X-ray diffraction (XRD), we identify the formation of a secondary orthorhombic phase (with a Pnma space group) that appears at MAI source temperatures below 155 °C. With synchrotron-based X-ray fluorescence (XRF) microscopy, we show that the changes in crystalline phases are not necessarily due to changes in stoichiometry. The films show a stochiometric composition when the MAI source is heated between 140 to 155 °C, and the samples become slightly MAI rich at 165 °C. Increasing the MAI temperature beyond 165 °C introduces an excess of MAI in the film, which promotes the formation of films with low crystallinity that contain low-dimensional perovskites. When they are incorporated in solar cells, the films deposited at 165 °C result in the champion power conversion efficiency, although the presence of a small amount of low-dimensional perovskite may lead to a lower open-circuit voltage. We hypothesize that the formation of secondary phases in evaporated films limits the performance of PSCs and that their formation can be suppressed by controlling the MAI source temperature, bringing the film toward a phase-pure tetragonal structure. Control of the phases during perovskite evaporation is therefore crucial to obtain high-performance solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

Confident identification of unknown chemicals in high resolution mass spectrometry (HRMS) screening studies requires cohesive workflows and complementary data, tools, and software. Chemistry databases, screening libraries, and chemical metadata have become fixtures in identification workflows. To increase confidence in compound identifications, the use of structural fragmentation data collected via tandem mass spectrometry (MS/MS or MS2) is vital. However, the availability of empirically collected MS/MS data for identification of unknowns is limited. Researchers have therefore turned to in silico generation of MS/MS data for use in HRMS-based screening studies. This paper describes the generation en masse of predicted MS/MS spectra for the entirety of the US EPA’s DSSTox database using competitive fragmentation modelling and a freely available open source tool, CFM-ID. The generated dataset comprises predicted MS/MS spectra for ~700,000 structures, and mappings between predicted spectra, structures, associated substances, and chemical metadata. Together, these resources facilitate improved compound identifications in HRMS screening studies. These data are accessible via an SQL database, a comma-separated export file (.csv), and EPA’s CompTox Chemicals Dashboard.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Full-wave modeling of RF waves in fusion plasmas with finite element method: Progress in past decades and its future role

This paper reviews the progress in computing radio frequency (RF) wave fields in fusion plasmas, specifically focusing on simulations utilizing the finite element method (FEM) over the past few decades. Computing RF wave fields in fusion plasmas presents unique challenges due to large simulation domains, complex antenna structures, non-local dielectric properties, and wide ranges of spatial scales. It highlights key developments and outlines future directions, primarily addressing waves in the ion cyclotron (IC) to lower hybrid (LH) frequency range. We begin with briefly revisiting earlier developments before the widespread availability of modern computer-aided engineering (CAE) software based on FEM. This historical perspective illuminates early progress and the physics difficulties that motivated ongoing work within the community. Modern wave simulations for RF antennas based on FEM are characterized by the use of detailed 3D antenna model geometry generated from engineering CAD software and localized wave dielectric model. Significant advancements have also been made in improving physics models to include phenomena such as RF sheath rectification and wave scattering. FEM-based RF simulations have also been applied to compute wave propagation in the core region, where the inclusion of non-local dielectric response is crucial. This is a challenging goal, and several promising approaches have been proposed in this area. Additionally, RF simulation development initiatives based on open-source libraries have gained popularity, demonstrating scalability and flexibility in extending physics models. This paper will discuss the advantages and disadvantages of using such a publicly available FEM library.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

IRAD

IRAD (Ion Irradiation and Radiation Damage) is an open-source GUI for SRIM-like vacancy production and implanted ion profile calculations. Using updated databases, IRAD is accessible at https://code.ornl.gov/liny/irad for Windows systems. It performs energy-corrected Iradina calculations, automatically determining dpa and implanted ion concentration, considering total ion fluence. Additional results like ion trajectories, final positions, stopping power distribution, etc., are available. Advanced settings permit customization of parameters such as stopping power database, incident ion angle, and 3D target simulations.

Lin, Yan-Ru [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2022

High-Resolution 3D Acoustic Borehole Integrity Monitoring (Final Report)

Real-time, in-situ, high spatial resolution (sub-cm) imaging of the near-borehole environment would revolutionize wellbore diagnostics and integrity assessment by direct observation of defects. It is becoming increasingly apparent, that better understanding of the near-wellbore environment is required to meet the safety and operational needs in challenging environments such as those present in subsurface energy extraction (geothermal) and storage (CO2 sequestration) applications. Therefore, it is important to have a more robust ability to image the near-borehole and reliably detect defects. It was proposed to further develop and improve our advanced 3D imaging system to evaluate casing defects (e.g. corrosion) and cement quality in either open- or cased-borehole with the ultimate goal to develop a commercially deployable technology. The system consists of a unique acoustic source (LANL) and advanced inversion techniques for image processing (LANL, ORNL). This system will provide comprehensive borehole integrity monitoring with improved resolution over existing techniques. As an application of this imaging system, we will characterize the effectiveness of next-generation wellbore completion technology (NETL, SNL), and will demonstrate that, unlike current technology, the proposed approach can successfully characterize foamed cements.

42 ENGINEERING↗
DOE OSTI2021

Constraining Mornings and Evenings on Distant Worlds: A new Semianalytical Approach and Prospects with Transmission Spectroscopy

The technique of transmission spectroscopy—the variation of a planetary radius with wavelength due to opacity sources in the planet’s terminator region—has been one of the most successful in the characterization of exoplanet atmospheres to date, providing key insights into the composition and structure of these distant worlds. A common assumption made when using this technique, however, is that the variations are the same in the entire terminator region. In reality, the morning and evening terminators might have distinct temperature, pressure, and thus compositional profiles due to the inherent 3D nature of the planet, which would, in turn, give rise to different spectra on each side of it. Constraining those might be fundamental for our understanding of not only the weather patterns in these distant worlds but also the planetary formation signatures that might only be possible to extract once these features are well understood. Motivated by this physical picture, in this work, we perform a detailed study of the observational prospects of detecting this effect. We present an open-source semianalytical framework with which this information can be extracted directly from transit light curves and perform a detailed study of the prospects of detecting the effect with current missions, such as TESS, and upcoming ones, such as JWST. Our results show that these missions show great promise for the detection of this effect. Transmission spectroscopy studies with JWST, in particular, could provide spectra of each of the limbs, allowing us to convey 3D information previously accessible only via phase curves.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) Science Implementation Plan

Boreal regions have experienced warming faster than the rest of the Earth, and the arctic ice cover has declined at a rate faster than predicted by most climate models. Uncertainties in climate projections for this region are large, in part due to the lack of observational guidance to constrain the treatment of aerosol-cloud-precipitation linkages in climate models. To remedy this shortfall, field campaigns have been conducted to collect integrated, comprehensive measurements under specific atmospheric regimes. While considerable efforts have been devoted to subtropical marine boundary-layer clouds, as well as to clouds in the stable arctic environment, very few targeted observations exist of convective boundary-layer clouds that form over open water when cold airmasses are advected off ice-covered regions or boreal continents. There is an urgent need to shed light on the dynamics and microphysical properties of clouds and precipitation in the high-latitude marine boundary layer during cold-air outbreaks. Despite the common occurrence of linear and cellular cloud patterns that typify cold-air outbreaks, little is known about the properties of these clouds; how they vary with surface, environmental, and aerosol conditions; the role of cold-air outbreaks in the global atmospheric and ocean circulation; and the accuracy of the treatment of this atmospheric regime in climate models. Thus, we proposed to conduct the Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE), to focus on marine boundary-layer clouds during cold-air outbreaks. COMBLE will deploy the first ARM Mobile Facility (AMF1) and an AMF “satellite” station in the far North Atlantic in January–May 2020. COMBLE will take advantage of the synergy with several coincident campaigns, notably MOSAIC, which will characterize the source airmasses of cold-air outbreaks over the arctic ice, and (AC) 3 , which will operate several aircraft between northern Scandinavia and the MOSAIC deployment to document evolution of these airmasses. COMBLE and its sister campaigns will compose a four-member array of supersites between northern Scandinavia and the Arctic, each with profiling and in situ cloud, precipitation, radiation, and aerosol measurements. COMBLE will be guided by six science themes. The first five deal with boundary-layer convection in cold-air outbreaks: (1) the fetch-dependent mesoscale organization of clouds and precipitation, including linear and cellular convection; (2) surface heat and momentum fluxes and vertical profiles of temperature, humidity, wind, and turbulence; (3) vertical structure of clouds and precipitation; (4) the sources and sinks of aerosol, including ice-nucleating particles, and the role of cloud-active aerosol on cloud processes and radiative fluxes; and (5) the influence of these four themes on polar cyclogenesis and polar low vertical structure. The overarching sixth theme is that COMBLE will provide integrated data sets of dynamical, thermodynamic, and cloud microphysical characteristics of marine boundary-layer convection in cold-air outbreaks, including cloud and aerosol properties, that will enable constraining high-resolution numerical simulations, developing process-level understanding, and, subsequently, evaluating and improving representations of shallow convection in weather and climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Bootstrap inversion technique for atmospheric trace gas source detection and quantification using long open-path laser measurements

Advances in natural gas extraction technology have led to increased activity in the production and transport sectors in the United States and, as a consequence, an increased need for reliable monitoring of methane leaks to the atmosphere. We present a statistical methodology in combination with an observing system for the detection and attribution of fugitive emissions of methane from distributed potential source location landscapes such as natural gas production sites. We measure long (> 500 m), integrated open-path concentrations of atmospheric methane using a dual frequency comb spectrometer and combine measurements with an atmospheric transport model to infer leak locations and strengths using a novel statistical method, the non-zero minimum bootstrap (NZMB). The new statistical method allows us to determine whether the empirical distribution of possible source strengths for a given location excludes zero. Using this information, we identify leaking source locations (i.e., natural gas wells) through rejection of the null hypothesis that the source is not leaking. The method is tested with a series of synthetic data inversions with varying measurement density and varying levels of model–data mismatch. It is also tested with field observations of (1) a non-leaking source location and (2) a source location where a controlled emission of 3.1 × 10 -5 kg s -1 of methane gas is released over a period of several hours. This series of synthetic data tests and outdoor field observations using a controlled methane release demonstrates the viability of the approach for the detection and sizing of very small leaks of methane across large distances (4 + km 2 in synthetic tests). The field tests demonstrate the ability to attribute small atmospheric enhancements of 17 ppb to the emitting source location against a background of combined atmospheric (e.g., background methane variability) and measurement uncertainty of 5 ppb (1 σ ), when measurements are averaged over 2 min. The results of the synthetic and field data testing show that the new observing system and statistical approach greatly decreases the incidence of false alarms (that is, wrongly identifying a well site to be leaking) compared with the same tests that do not use the NZMB approach and therefore offers increased leak detection and sizing capabilities.

03 NATURAL GAS↗
DOE OSTI2023

A Self-Sustained CPS Design for Reliable Wildfire Monitoring

Continuous monitoring of areas nearby the electric grid is critical for preventing and early detection of devastating wildfires. Existing wildfire monitoring systems are intermittent and oblivious to local ambient risk factors, resulting in poor wildfire awareness. Ambient sensor suites deployed near the gridlines can increase the monitoring granularity and detection accuracy. However, these sensors must address two challenging and competing objectives at the same time. First, they must remain powered for years without manual maintenance due to their remote locations. Second, they must provide and transmit reliable information if and when a wildfire starts. The first objective requires aggressive energy savings and ambient energy harvesting, while the second requires continuous operation of a range of sensors. To the best of our knowledge, this paper presents the first self-sustained cyber-physical system that dynamically co-optimizes the wildfire detection accuracy and active time of sensors. The proposed approach employs reinforcement learning to train a policy that controls the sensor operations as a function of the environment (i.e., current sensor readings), harvested energy, and battery level. Here, the proposed cyber-physical system is evaluated extensively using real-life temperature, wind, and solar energy harvesting datasets and an open-source wildfire simulator. In long-term (5 years) evaluations, the proposed framework achieves 89% uptime, which is 46% higher than a carefully tuned heuristic approach. At the same time, it averages a 2-minute initial response time, which is at least 2.5× faster than the same heuristic approach. Furthermore, the policy network consumes 0.6 mJ per day on the TI CC2652R microcontroller using TensorFlow Lite for Micro, which is negligible compared to the daily sensor suite energy consumption.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evaluating China's Road to Cyber Super Power

This report examines open source, non-classified qualitative analysis to evaluate China’s current cyber maturity. Evidence for this document draws on materials from academia, private cybersecurity companies, and national security research institutions. Private sector threat intelligence firms produce high quality analysis on Chinese APTs tactics, techniques, and procedures (TTPs), and investigation from companies such as FireEye illuminate China’s ability to wield cyber means for its security ends. None of the materials cited in this assessment originate from classified United States or foreign government sources. Any references to United States government sources are sourced entirely to unclassified information.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Low-latency NuMI Trigger for the CHIPS-5 Neutrino Detector

The CHIPS R&D project aims to develop affordable water Cherenkov detectors for large-scale underwater installations. In 2019, a 5kt prototype detector CHIPS-5 was deployed in northern Minnesota to study neutrinos generated by the nearby NuMI beam. This contribution presents a dedicated low-latency time distribution system for CHIPS-5 that delivers timing signals from the Fermilab accelerator to the detector with sub-nanosecond precision. Exploiting existing NOvA infrastructure, the time distribution system achieves this only with open-source software and conventional network elements. In a time-of-flight study, the presented system has reliably offered a time budget of $610 \pm 330\text{ ms}$ for on-site triggering. This permits advanced analysis in real-time as well as a novel hardware-assisted active triggering mode, which reduces DAQ computing load and network bandwidth outside triggered time windows.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Verification and Validation of Open-Source Computational Fluid Dynamics Capabilities in MOOSE

The Multiphysics Object Oriented Simulation Environment (MOOSE) advances predictive modeling in nuclear research by simplifying the application design process and making modeling more efficient and accessible to researchers and the broader community. Because of MOOSE’s critical role in the scientific computation field, verification and validation are important to evaluate the reliability and credibility of MOOSE’s code, simulations, and models. To assess MOOSE’s Navier Stokes module and turbulence models, the following verification and validation University of Manchester ERCOFTAC cases were simulated in MOOSE, and the results were compared: Case 032 Turbulent Flow in a 2D Channel Case 079 Natural Convection in an Enclosed Cavity

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2018

Seasonal variability of oxygen and hydrogen isotopes in a wetland system of the Yunnan-Guizhou Plateau, southwest China: a quantitative assessment of groundwater inflow fluxes

The Caohai Wetland serves as an important ecosystem on the Yunnan–Guizhou Plateau and as a nationally important nature reserve for migratory birds in China. In this study, surface water, groundwater and wetland water were collected for the measurement of environmental isotopes to reveal the seasonal variability of oxygen and hydrogen isotopes (δ{sup 18}O, δD), sources of water, and groundwater inflow fluxes. Results showed that surface water and groundwater are of meteoric origin. The isotopes in samples of wetland water were well mixed vertically in seasons of both high-flow (September) and low-flow (April); however, marked seasonal and spatial variations were observed. During the high-flow season, the isotopic composition in surface wetland water varied from −97.13 to −41.73‰ for δD and from −13.17 to −4.70‰ for δ{sup 18}O. The composition of stable isotopes in the eastern region of this wetland was lower than in the western region. These may have been influenced by uneven evaporation caused by the distribution of aquatic vegetation. During the low-flow season, δD and δ{sup 18}O in the more open water with dead aquatic vegetation ranged from −37.11 to −11.77‰, and from −4.25 to −0.08‰, respectively. This may result from high evaporation rates in this season with the lowest atmospheric humidity. Groundwater fluxes were calculated by mass transfer and isotope mass balance approaches, suggesting that the water sources of the Caohai Wetland were mainly from groundwater in the high-flow season, while the groundwater has a smaller contribution to wetland water during the low-flow season.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Research Needs for Uranium-Zirconium- Based Metallic Fuels

The purpose of this report is to summarize the needs and present recommendations related to the future direction for U-Zr-based metallic fuel research (including binary U-Zr and ternary U-Pu-Zr alloys). These needs and recommendations were determined by subject matter experts from various institutions during a two-day workshop held at the University of Florida in November, 2019. During open-floor discussions, the highest priority gaps in our understanding of U-Zr-based fuels were down-selected, and near- and long-term needs that directly impact the implementation of these metallic fuels were identified. The identified near-term needs include investigation of the following phenomena: i) swelling and fission gas release, ii) fuel-cladding chemical interaction, iii) phase evolution/constituent redistribution, and iv) thermal properties of the fuels. The long-term needs are: i) investigation of fuel creep and plasticity and ii) fission product (lanthanide) transport. In addition, there was general agreement that all institutions and subject matter experts would benefit from an open-source metallic fuels database with thermophysical property and microstructural data, along with fuel operation/irradiation history, which should be regularly updated with vetted information from new experimental and computational investigations and used to advance metallic fuels research and development. Finally, we recommend that metallic fuel research should be ongoing and that fuel qualification and fuel optimization should be equally prioritized; research combining experiments with modeling and simulation has the largest potential impact.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Multiparametric optical label-free imaging to analyze plant cell wall assembly and metabolism. (Final Report)

Plant tissues are often considered not ideal for fluorescence imaging because of the pervasive intrinsic fluorescence of many plant metabolites and the intricate interactions with light of the many semi-crystalline polymers at the cell wall. Our project aims to take advantage of this observed shortcoming by developing a label-free, optical microscopy platform for characterizing multiple fingerprints of important cell wall components and stress-related, at subcellular scale resolution. The new imaging system can collect fingerprints from both emitted and scattered light that can inform on the chemical nature, subcellular distribution, anisotropy, and molecular environment of multiple cell wall components in intact plant tissues. We are combining these imaging capabilities with computational tools that enable correlated registration, integration, and analysis. This fully integrated, multiparametric optical system will be used to address biological problems connected to cell wall assembly in grasses. This includes a focus on developmental and environmental variation of cell wall impregnation with silica, lignin, suberin, and cutin in different tissues and cell types. Our research plan comprises three main goals: (1) To develop an accessible imaging platform and associated open-source software able to extract and integrate fingerprints from fluorescence-associated (multispectral emission, lifetime, and polarization), wide-field polarimetry, second harmonic generation (SHG), and stimulated Raman scattering signals (SRS); (2) To determine unique combination of fingerprints for various cell wall components and selected metabolites; (3) To analyze the process of cell wall silicification in grasses and determine how silicification affects cell wall properties and lignin, cutin, and suberin deposition in other cell types under differ stress conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Marine and terrestrial influences on ice nucleating particles during continuous springtime measurements in an Arctic oilfield location

Abstract. Aerosols that serve as ice nucleating particles (INPs) have the potential to modulate cloud microphysical properties and can therefore impact cloud radiative forcing (CRF) and precipitation formation processes. In remote regions such as the Arctic, aerosol–cloud interactions are severely understudied yet may have significant implications for the surface energy budget and its impact on sea ice and snow surfaces. Further, uncertainties in model representations of heterogeneous ice nucleation are a significant hindrance to simulating Arctic mixed-phase cloud processes. We present results from a campaign called INPOP (Ice Nucleating Particles at Oliktok Point), which took place at a US Department of Energy Atmospheric Radiation Measurement (DOE ARM) facility in the northern Alaskan Arctic. Three time- and size-resolved aerosol impactors were deployed from 1 March to 31 May 2017 for offline ice nucleation and chemical analyses and were co-located with routine measurements of aerosol number and size. The largest particles (i.e., ≥ 3 µ m or “coarse mode”) were the most efficient INPs by inducing freezing at the warmest temperatures. During periods with snow- and ice-covered surfaces, coarse mode INP concentrations were very low (maximum of 6 × 10 -4 L -1 at - 15 ° C), but higher concentrations of warm-temperature INPs were observed during late May (maximum of 2 × 10 -2 L -1 at - 15 ° C). These higher concentrations were attributed to air masses originating from over open Arctic Ocean water and tundra surfaces. To our knowledge, these results represent the first INP characterization measurements in an Arctic oilfield location and demonstrate strong influences from mineral and marine sources despite the relatively high springtime pollution levels. Ultimately, these results can be used to evaluate the anthropogenic and natural influences on aerosol composition and Arctic cloud properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

In vitro characterization of the antivirulence target of Gram-positive pathogens, peptidoglycan O-acetyltransferase A (OatA)

The O-acetylation of the essential cell wall polymer peptidoglycan occurs in most Gram-positive bacterial pathogens, including species of Staphylococcus, Streptococcus and Enterococcus. This modification to peptidoglycan protects these pathogens from the lytic action of the lysozymes of innate immunity systems and, as such, is recognized as a virulence factor. The key enzyme involved, peptidoglycan O-acetyltransferase A (OatA) represents a particular challenge to biochemical study since it is a membrane associated protein whose substrate is the insoluble peptidoglycan cell wall polymer. OatA is predicted to be bimodular, being comprised of an N-terminal integral membrane domain linked to a C-terminal extracytoplasmic domain. We present herein the first biochemical and kinetic characterization of the C-terminal catalytic domain of OatA from two important human pathogens, Staphylococcus aureus and Streptococcus pneumoniae. Using both pseudosubstrates and novel biosynthetically-prepared peptidoglycan polymers, we characterized distinct substrate specificities for the two enzymes. In addition, the high resolution crystal structure of the C-terminal domain reveals an SGNH/GDSL-like hydrolase fold with a catalytic triad of amino acids but with a non-canonical oxyanion hole structure. Site-specific replacements confirmed the identity of the catalytic and oxyanion hole residues. A model is presented for the O-acetylation of peptidoglycan whereby the translocation of acetyl groups from a cytoplasmic source across the cytoplasmic membrane is catalyzed by the N-terminal domain of OatA for their transfer to peptidoglycan by its C-terminal domain. This study on the structure-function relationship of OatA provides a molecular and mechanistic understanding of this bacterial resistance mechanism opening the prospect for novel chemotherapeutic exploration to enhance innate immunity protection against Gram-positive pathogens.

36 MATERIALS SCIENCE↗