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NASA NTRS2001

Turbulence Modeling Workshop

Advances in turbulence modeling are needed in order to calculate high Reynolds number flows near the onset of separation and beyond. To this end, the participants in this workshop made the following recommendations. (1) A national/international database and standards for turbulence modeling assessment should be established. Existing experimental data sets should be reviewed and categorized. Advantage should be taken of other efforts already under-way, such as that of the European Research Community on Flow, Turbulence, and Combustion (ERCOFTAC) consortium. Carefully selected "unit" experiments will be needed, as well as advances in instrumentation, to fill the gaps in existing datasets. A high priority should be given to document existing turbulence model capabilities in a standard form, including numerical implementation issues such as grid quality and resolution. (2) NASA should support long-term research on Algebraic Stress Models and Reynolds Stress Models. The emphasis should be placed on improving the length-scale equation, since it is the least understood and is a key component of two-equation and higher models. Second priority should be given to the development of improved near-wall models. Direct Numerical Simulations (DNS) and Large Eddy Simulations (LES) would provide valuable guidance in developing and validating new Reynolds-averaged Navier-Stokes (RANS) models. Although not the focus of this workshop, DNS, LES, and hybrid methods currently represent viable approaches for analysis on a limited basis. Therefore, although computer limitations require the use of RANS methods for realistic configurations at high Reynolds number in the foreseeable future, a balanced effort in turbulence modeling development, validation, and implementation should include these approaches as well.

Rubinstein, R.↗

NASA NTRS2004

OVOC (Oxygenated Volatile Organic Chemicals) in the Global Atmosphere: Atmospheric Budgets, Oceanic Concentrations, and Uncertainties

Airborne measurements of oxygenated volatile organic chemicals (OVOC), OH free radicals, and tracers of pollution were performed over the Pacific during Winter/Spring of 2001. Large concentrations of OVOC are present in the global troposphere and are expected to play an important role in atmospheric chemistry. Their total abundance (SIGMAOVOC) was nearly twice that of non-methane hydrocarbons (SIGMAC2-C8 NMHC). Throughout the troposphere, the OH reactivity of OVOC is comparable to that of methane and far exceeds that of NHMC. A comparison of these data with western Pacific observations collected some seven years earlier (Feb.-March, 1994) did not reveal significant differences. Analysis of the relative enhancement of selected OVOC with respect to CH3Cl and CO in twelve plumes originating from fires and sampled in the free troposphere (3-11 km) is used to assess their primary and secondary emissions from biomass combustion. The composition of these plumes also indicates a large shift of reactive nitrogen into the PAN reservoir thereby limiting ozone formation. These data are combined with other observations and interpreted with the help of a global 3-D model to assess OVOC global sources and sinks. We further interpret atmospheric observations with the help of an air-sea exchange model io show that oceans can be both net so~rces and sinks. An extremely large oceanic reservoir of OVOC, that exceeds the atmospheric reservoir by more than an order of magnitude, can be inferred to be present. We conclude that OVOC sources are extremely large (150-500 TgC y-1) but remain poorly quantified. In many cases, measured concentrations are uncertain and incompatible with our present knowledge of atmospheric chemistry. Results based on observations from several field studies and critical gaps will be discussed.

Singh, Hanwant B.↗

DOE OSTI2025

Streaming Data in HPC Workflows Using ADIOS

The “IO Wall” problem, in which the gap between computation rate and data access rate grows continuously, poses significant problems to scientific workflows which have traditionally relied upon using the filesystem for intermediate storage between workflow stages. One way to avoid this problem in scientific workflows is to stream data directly from producers to consumers and avoiding storage entirely. However, the manner in which this is accomplished is key to both performance and usability. This paper presents the Sustainable Staging Transport, an approach which allows direct streaming between traditional file writers and readers with few application changes. SST is an ADIOS “engine”, accessible via standard ADIOS APIs, and because ADIOS allows engines to be chosen at run-time, many existing file-oriented ADIOS workflows can utilize SST for direct application-to-application communication without any source code changes. This paper describes the design of SST and presents performance results from various applications that use SST, for feeding model training with simulation data with substantially higher bandwidth than the theoretical limits of Frontier’s file system, for strong coupling of separately developed applications for multiphysics multiscale simulation, or for in situ analysis and visualization of data to complete all data processing shortly after the simulation finishes.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗

NASA NTRS2024

Tracking Community Building in Open Science

Open Science is enabled by a vibrant community of researchers who regularly engage with the data, from its production to its organization, curation, archiving, dissemination, analysis, and publication. This presentation will examine community building in open science. The NASA Open Science Data Repository (OSDR) makes data available to the public following the FAIR (Findability, Accessibility, Interoperability, and Reusability) principles. OSDR takes open science further with the OS Analysis Working Groups (AWGs) that facilitate community development and promotion. The primary activity of each AWG is to establish and validate analytical processes to generate higher-order data from data housed in OSDR. There are a number of these groups on various topics, including the Animal AWG, Plant AWG, Microbial AWG, Multi-Omics AWG, AI/ML AWG, and the Ames Life Sciences Data Archive (ALSDA) AWG. The international volunteers participating in these AWGs come from academia, citizen science initiatives, industry, and government. They include researchers, principal investigators, professors, trained hobbyists, and students from various domains and disciplines. Anyone may request to join the AWGs, and membership requests are vetted monthly by the group organizers before granting admission. Core to membership is demonstrated expertise through records of training, integrity, work in the professed domain(s), and good community standing. Regular virtual meetings are held for each AWG, with a varying cadence depending on the group's needs and goals. AWG communities share their expertise in research including cutting edge tools, software, frameworks, data formats, and libraries accelerating research collectively. This collaborative approach helps community members cross technology gaps and identify emerging challenges. These diverse communities encompass a wide range of individuals hailing from various sectors within the Science Mission Directorate and beyond. They serve as a means to promote and enhance transparency, accessibility, and inclusion. An annual AWG Symposium brings contributors together in person. Participation in AWGs can be synchronous or asynchronous, with some groups performing most of their work in off hours. Participants gain valuable skills and connections that allow them to add value to their communities and new organizations that they join, resulting in an expanded return on investment for the space life science community. Open science is increasingly a federal mandate and initiatives like NASA's Transform to Open Science and instruments like the Decadal Survey of Biological and Physical Sciences in Space demonstrate the need to carefully consider best practices in this domain. Here, we present greater detail about the makeup and participation metrics of the various AWGs affiliated with OSDR and details of successful peer-reviewed publication campaigns.

Christina M Johnson↗

NASA NTRSDate not supplied

Tracking Community Building in Open Science

Christina M Johnson↗

DOE OSTI2020

Simulation-aided occupant-centric building design: A critical review of tools, methods, and applications

Occupants are active participants in their built environment, affecting its performance while simultaneously being affected by its design and indoor environmental conditions. With recent advances in computer modeling, simulation tools, and analysis techniques, topics such as human-building interactions and occupant behavior have gained significant interest in the literature given their premise of improving building design processes and operating strategies. In practice, the focus of occupant-centric literature has been mostly geared towards the latter (i.e., operation), leaving the implications on building design practices underexplored. This paper fills the gap by providing a critical review of existing studies applying computer-based modeling and simulation to guide occupant-centric building design. The reviewed papers are organized along four main themes, namely occupant-centric: (i) metrics of building performance, (ii) modeling and simulation approaches, (iii) design methods and applications, and (iv) supporting practices and mechanisms. Important barriers are identified for a more effective application of occupant-centric building design practices, including the limited consideration of metrics beyond energy efficiency (e.g., occupant well-being and space planning), the limited implementation and validation of the proposed methods, and the lack of integration of occupant behavior modeling in existing building performance simulation tools. Finally, future research directions are discussed, covering large-scale international data collection efforts to move from generic assumptions about occupant behavior to specific/localized knowledge, improved metrics of measuring building performance, and improved industry practices, such as building codes, to promote an occupant-in-the-loop approach to the building design process.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Sensitivity Analysis of Tunable Equation of State Material Model In Pulsed Mercury Target Simulation

A pulsed neutron spallation target is subjected to very short but intense loads from repeated proton pulses. Approximately 60% of the energy from each proton pulse is deposited into the mercury target material and the stainless-steel target structure, leading to a high-pressure region in both the stationary target structure and the flowing mercury. The high-pressure region propagates and leads to fluid-structure interaction. The resultant loading on the target structure containing liquid mercury is difficult to predict, although various simulation approaches and material models for the mercury have been tried. To date, the best match of simulation to experimental data is obtained by using an equation of state (EOS) material model with a specified tensile cutoff pressure, which simulates the cavitation threshold. The inclusion of a threshold to represent cavitation is key to the successful predictions of stress waves triggered by the high-energy pulse striking the mercury and vessel. However, recent measurements of target structure strain show that significant discrepancies remain between the measured and simulated strain values in the EOS mercury model. These differences grow when noncondensable helium gas is intentionally injected into the flowing mercury to reduce the loading on the structure. An EOS-based proportional–integral–derivative (PID) mercury model has been proposed to reduce the gap between the measured and simulated vessel strain responses for targets with gas injection. The conceptual and numerical description and initial investigation of the PID model are presented in previous work. Further studies of this PID model — including the sensitivity of the structure’s strain response to model parameters (the tensile cutoff, PID parameters Kp, Ki, and Kd) — are reported in this article. Results show the strain response is more sensitive to changes in the tensile cutoff value than to changes in the model parameters Kp, Ki, and Kd. These results will aid in future work where the model parameters will be optimized to match simulation data to strain measurements.

Lin, Lianshan↗

DOE OSTI2021

Roadmap for Advanced Power System Measurements

Conditions in the electric power grid are changing rapidly. Changes are driven, in particular, by the increased penetration of renewable resources in the generation mix. Part of the solution to dealing with the changing conditions is the better use of measurement systems, taking advantage of the better understanding of measurements that was heralded by digital technology. Another part of the solution is the communication of samples of the directly observable voltages and currents by means of continuous point-on-wave values. The increased bandwidth capability of such a system allows more complicated measurement models to be built at the point of use. Additional measurements and analyses can then be performed. This Roadmap hinges on these two aspects of measuring: improved measurements supported by high-bandwidth (raw data) communications. Following an introduction to the overall subject, the report explores the impact of what can be thought of as the digital revolution in measurement. In essence, that revolution has served to clarify ideas about measurement and is continuing to lead to improved processes. An extensive survey of the relevant literature was performed . Webinars were held to learn from the wider community of practitioners. Based on this information, a number of gaps were identified whose continued existence would hamper the solution of the challenges now facing measurement and communication in the power grid. The underlying value propositions are interoperability (presently not very satisfactory in many measurements); greater (and less challenging) adoption of distributed energy resources; and improved international competitiveness. Underlying all that, of course, is progress toward a more reliable and resilient power system. The identified gaps were addressed in four major thrusts: technology deployment and demonstration, education, instrumentation testing and standards, and analytical methods. For each of the thrusts, multiple goals are defined to guide the implementation. The thrusts were designed to close gaps and unlock high-value use cases. After discussing the literature review, gap analysis, high-value use cases, and research thrusts in chapters 2-5, the report culminates in chapter 6 with a roadmap that links each aspect together to form a unified plan. Developing a research portfolio aligned with this plan will ensure that advanced measurement systems are in place to support reliable operation of the power system as it modernizes.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Understanding Soil Microbial Sources of Nitrous Acid and their Effect on Carbon-Nitrogen Cycle Interactions

Descriptions of soil emissions of reactive nitrogen (NO y ) in climate models are underdeveloped or non-existent, due to the fact that details of the mechanisms leading to nitrous acid (HONO) and nitrogen di-oxide (NO 2 ) formation in soil are lacking. This represents a major gap in our understanding of a significant land-atmosphere interaction that prevents us from scaling these processes from the laboratory scale to the ecosystem and global scales. There is a critical need to include these mechanisms into climate models since NO y controls the oxidative capacity of the atmosphere and the lifetime of greenhouse gases and the rate of secondary aerosol formation that directly and indirectly affect climate. The first objective of this proposal is to conduct laboratory and field measurements of NO y fluxes from diverse soil types and determine the mechanism of biogenic NO y formation. The working hypothesis based on preliminary data is that soil HONO and NO 2 is ultimately derived from ammonia-oxidizing archaea (AOA) and bacteria (AOB) that are widespread, but whose abundance varies across ecosystems. In the case of NO 2 , reactive oxygen species derived from iron-containing minerals and heterotrophic bacteria drive NO-to-NO 2 conversion. The approach is to link soil fluxes of HONO and NO 2 to AOA, AOB, and other heterotrophs using a combination of laboratory and field experiments, isotopic analysis, and molecular techniques to address how variability in land surfaces and edaphic properties impact emissions. In addition, we will determine the effect of HONO and NO 2 on nitrogen immobilization and the photo-oxidative capacity of soil. The working hypothesis is that HONO uptake in soil will be a source of nitrosonium and hydroxyl radical that will lead to thermal- and photodegradation of soil organic matter to CO 2 and CO, and the incorporation of N in soil organic matter. We will use surface-sensitive mass spectrometry techniques and gas phase detection to study N-immobilization in soil and subsequent enhancements in reactivity that lead to decomposition of organic matter. The results will be used to reduce the uncertainty in projections from the Community Earth System Model (CESM) stemming from inaccurate representations of soil NO y emissions. The proposed research is significant because, in addition to demonstrating new mechanisms of NO y formation and loss, it will be a crucial first step towards modeling the land-atmosphere exchange of HONO and NO 2 in the CESM. Improved model treatment of land-air exchange of NO y is key for understanding feedbacks between human activity and climate, and addressing societal concerns about the fate of N and C emitted to the atmosphere.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2004

Lunar and Planetary Science XXXV: Terrestrial Planets: Building Blocks and Differentiation

The session "Terrestrial Planets: Building Blocks and Differentiation: included the following topics:Magnesium Isotopes in the Earth, Moon, Mars, and Pallasite Parent Body: High-Precision Analysis of Olivine by Laser-Ablation Multi-Collector ICPMS; Meteoritic Constraints on Collision Rates in the Primordial Asteroid Belt and Its Origin; New Constraints on the Origin of the Highly Siderophile Elements in the Earth's Upper Mantle; Further Lu-Hf and Sm-Nd Isotopic Data on Planetary Materials and Consequences for Planetary Differentiation; A Deep Lunar Magma Ocean Based on Neodymium, Strontium and Hafnium Isotope Mass Balance Partial Resetting on Hf-W System by Giant Impacts; On the Problem of Metal-Silicate Equilibration During Planet Formation: Significance for Hf-W Chronometry ; Solid Metal-Liquid Metal Partitioning of Pt, Re, and Os: The Effect of Carbon; Siderophile Element Abundances in Fe-S-Ni-O Melts Segregated from Partially Molten Ordinary Chondrite Under Dynamic Conditions; Activity Coefficients of Silicon in Iron-Nickel Alloys: Experimental Determination and Relevance for Planetary Differentiation; Reinvestigation of the Ni and Co Metal-Silicate Partitioning; Metal/Silicate Paritioning of P, Ga, and W at High Pressures and Temperatures: Dependence on Silicate Melt Composition; and Closure of the Fe-S-Si Liquid Miscibility Gap at High Pressure and Its Implications for Planetary Core Formation.

Source record↗

NASA NTRS2017

The Pathway to a Safe and Effective Medication Formulary for Exploration Spaceflight

PURPOSE: Exploration space missions pose several challenges to providing a comprehensive medication formulary designed to accommodate the size and space limitations of the spacecraft; while addressing the individual medications needs and preferences of the Crew; the negative outcome of a degrading inventory over time, the inability to resupply before expiration dates; and the need to properly forecast the best possible medication candidates to treat conditions that will occur in the future. METHODS: The Pharmacotherapeutics Discipline has partnered with the Exploration Medical Capabilities (ExMC) Element to develop and propose a research pathway that is comprehensively focused on evidence-based models and theories, as well as on new diagnostic tools and treatments or preventive measures aimed at closure of the Med02 “Pharmacy” Gap; defined in the Human Research Program’s (HRP) risk-based research strategy. The Med02 Gap promotes the challenge to identify a strategy to ensure that medications used to treat medical conditions during exploration space missions are available, safe, and effective. It is abundantly clear that pharmaceutical intervention is an essential component of risk management planning for astronaut healthcare during exploration space. However, the quandary still remains of how to assemble a formulary that is comprehensive enough to prevent or treat anticipated medical events; and is also chemically stable, safe, and robust enough to have sufficient potency to last for the duration of an exploration space mission. In cases where that is not possible, addressing this Gap requires exploration of novel drug development techniques, dosage forms, and dosage delivery platforms that enhance chemical stability as well as therapeutic effectiveness. RESULTS: The proposed research pathway outlines the steps, processes, procedures, and a research portfolio aimed at identifying a capability that will provide a safe and effective pharmacy for any specific exploration Design Reference Mission (DRM). The proposed approach to building this research portfolio is to seek research projects that concentrate on four major focus areas; (1) Formulary selection, (2) Formulary potency and shelf life, (3) Formulary safety and toxicity, and (4) Novel technology and innovation such as portable real-time chemical analysis innovative drug therapies and dosage and delivery platforms. CONCLUSION: The research pathway has been completed and presented to the HRP. In spring 2017, it is scheduled to be reviewed by a panel of pharmaceutical and clinical experts that will evaluate the scientific merit and operational feasibility of the research pathway, as well as make suggestions for any warranted additions or improvements. Once finalized, the ExMC Element will proceed with the execution of this research pathway with the goal of gathering as much data, and learning as much as possible, to provide a safe and effective pharmaceutical formulary for use during exploration missions.

Daniels, V. R.↗

NASA NTRS2017

Interpretable Categorization of Heterogeneous Time Series Data

We analyze data from simulated aircraft encounters to validate and inform the development of a prototype aircraft collision avoidance system. The high-dimensional and heterogeneous time series dataset is analyzed to discover properties of near mid-air collisions (NMACs) and categorize the NMAC encounters. Domain experts use these properties to better organize and understand NMAC occurrences. Existing solutions either are not capable of handling high-dimensional and heterogeneous time series datasets or do not provide explanations that are interpretable by a domain expert. The latter is critical to the acceptance and deployment of safety-critical systems. To address this gap, we propose grammar-based decision trees along with a learning algorithm. Our approach extends decision trees with a grammar framework for classifying heterogeneous time series data. A context-free grammar is used to derive decision expressions that are interpretable, application-specific, and support heterogeneous data types. In addition to classification, we show how grammar-based decision trees can also be used for categorization, which is a combination of clustering and generating interpretable explanations for each cluster. We apply grammar-based decision trees to a simulated aircraft encounter dataset and evaluate the performance of four variants of our learning algorithm. The best algorithm is used to analyze and categorize near mid-air collisions in the aircraft encounter dataset. We describe each discovered category in detail and discuss its relevance to aircraft collision avoidance.

Drones↗

DOE OSTI2026

Er Al :Al 2 ⁢O 3 for telecom-band photonics: Electronic structure and optical properties

Er-doped Al 2 ⁢O 3 is a promising host for telecom-band integrated photonics. Here, in this study, we combine ab initio calculations with a symmetry-resolved analysis to elucidate substitutional Er on the Al site (Er Al ) in 𝛼−Al 2 ⁢O 3 . First-principles relaxations confirm the structural stability of Er Al . We then use the local trigonal crystal-field symmetry to classify the Er-derived impurity levels by irreducible representations and to derive polarization-resolved electric-dipole selection rules, explicitly identifying the symmetry-allowed 𝑓−𝑑 hybridization channels. Kubo-Greenwood absorption spectra computed from Kohn-Sham states quantitatively corroborate these symmetry predictions. Furthermore, we connect the calculated intra-4⁢𝑓 line strengths to Judd-Ofelt theory, clarifying the role of 4⁢𝑓−5⁢𝑑 admixture in enabling optical activity. Notably, we predict a characteristic absorption near 1.47 µ⁢m (telecom band), relevant for on-chip amplification and emission. To our knowledge, a symmetry-resolved first-principles treatment of Er:Al 2 ⁢O 3 with an explicit Judd-Ofelt interpretation has not been reported, providing a transferable framework for tailoring rare-earth dopants in wide-band-gap oxides for integrated photonics. Our results for the optical spectra are in good agreement with experimental data. The resulting symmetry-based selection rules translate directly to polarization-dependent coupling in Al 2 ⁢O 3 integrated photonic waveguides and resonators, enabling device-level design of TE/TM-mode interaction with Er emitters in the 1.5-µ⁢m telecom band.

Er-doped Al2O3↗

NASA NTRS2016

Thermal Management and Thermal Protection Systems

During my internship in the Thermal Design Branch (ES3), I contributed to two main projects: i) novel passive thermal management system for future human exploration, ii) AVCOAT undercut thermal analysis. i) As NASA prepares to further expand human and robotic presence in space, it is well known that spacecraft architectures will be challenged with unprecedented thermal environments. Future exploration activities will have the need of thermal management systems that can provide higher reliability, mass and power reduction and increased performance. In an effort to start addressing the current technical gaps the NASA Johnson Space Center Passive Thermal Discipline has engaged in technology development activities. One of these activities was done through an in-house Passive Thermal Management System (PTMS) design for a lunar lander. The proposed PTMS, functional in both microgravity and gravity environments, consists of three main components: a heat spreader, a novel hybrid wick Variable Conductance Heat Pipe (VCHP), and a radiator. The aim of this PTMS is to keep electronics on a vehicle within their temperature limits (0 and 50 C for the current design) during all mission phases including multiple lunar day/night cycles. The VCHP was tested to verify its thermal performance. I created a thermal math model using Thermal Desktop (TD) and analyzed it to predict the PTMS performance. After testing, the test data provided a means to correlate the thermal math model. This correlation took into account conduction and convection heat transfer, representing the actual benchtop test. Since this PTMS is proposed for space missions, a vacuum test will be taking place to provide confidence that the system is functional in space environments. Therefore, the model was modified to include a vacuum chamber with a liquid nitrogen shroud while taking into account conduction and radiation heat transfer. Infrared Lamps were modelled and introduced into the model to simulate the sun's rays directly impinging on the system. Heating rate of the lamps were calculated by knowing fraction of emitted energy in a wavelength interval and the filament temperature. This version of the model can be used to predict performance of the system under vacuum with extreme cold or hot conditions. Initial testing of the PTMS showed promise, and the thermal math model predicts even better performance in thermal vacuum testing. ii) Thermal Protection Systems (TPS) are required for vehicles which enter earth's atmosphere to protect from aerodynamic heating caused by the friction between the vehicle and atmospheric gases. Orion's heat shield design has two aspects which needed to be analyzed thermally: i) a small excess of adhesive used to bond the outer AVCOAT layer to the inner composite structure tends to seep from under the AVCOAT and form a small bead in between two bricks of AVCOAT, ii) a silicone rubber with different thermophysical properties than AVCOAT fills the gap between two bricks of AVCOAT. I created a thermal model using TD to determine temperature differences that are caused by these two features. To prevent false results, all TD models must be verified against something known. In this case, the TD model was correlated to CHAR, an ablation modelling software used to analyze TPS. Analyzing a node far from the concerning features, we saw that the TD model data match CHAR data, verifying the TD model. Next, the temperature of the silicone rubber as well as the bead of adhesive were analyzed to determine if they exceeded allowable temperatures. It was determined that these two features do not have a significant effect on the max temperature of the heat shield. This model can be modified to check temperatures at various locations of the heat shield where the composite thickness varies.

Hasnain, Aqib↗

DOE OSTI2020

Quantitative Performance Assessment of Proxy Apps and Parents (ECP Proxy App Project Milestone ADCD-504-9)

This report presents highlights of these efforts. Section 2 describes work that has been done to compare the performance of proxy applications on AMD MI60 vs. Nvidia V100 GPUs. So far only a small set of ECP proxies are running on AMD GPUs, but we will continue to expand this analysis as additional proxies become available. We find that although the MI60 and V100 have nearly the same measured memory bandwidth, memory bound proxy app kernels perform 20-30% worse on the MI60. Further work is needed to refine these comparisons to determine whether the root cause is due to differences in the hardware, software stack, platform specific optimization, or some combination of the three. Section 3 describes our continuing effort to find methods to accurately assess the similarity of proxies and parents. We have recently seen very encouraging results using a cosine similarity metric. This technique uses the angle between two vectors of hardware performance counters to characterize the similarity (or difference) between two applications or proxies. We show not only that several widely used proxies are highly similar to their parents, but also that they differ from non-related codes. We also show that cosine similarity can be used to identify gaps and redundancies in suites and even to gain insight into the effects of architectural differences between platforms. Our work on assessing the Exascale toolchain is ongoing. Our successes with performance measurement tools are evident from the data provided in this report. However, our assessments across the broader tool chain are still too incomplete to provide a meaningful report at this time. We will continue to assess tools and work with vendors and third party developers as issues are identified.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Synthesis and Structure–Activity Characterization of a Single-Site MoO 2 Catalytic Center Anchored on Reduced Graphene Oxide

Molecularly derived single-site heterogeneous catalysts can bridge the understanding and performance gaps between conventional homogeneous and heterogeneous catalysis, guiding the rational design of next-generation catalysts. While impressive advances have been made with well-defined oxide supports, the structural complexity of other supports and the nature of the grafted surface species present an intriguing challenge. In this study, single-site Mo(=O) 2 species grafted onto reduced graphene oxide (rGO/MoO 2 ) are characterized by XPS, DRIFTS, powder XRD, N 2 physisorption, NH 3 -TPD, aqueous contact angle, active site poisoning assay, Mo EXAFS, model compound single-crystal XRD, DFT, and catalytic performance. NH 3 -TPD reveals that the anchored MoO 2 moiety is not strongly acidic, while Mo 3d 5/2 XPS assigns the oxidation state as Mo(VI), and XRD shows little rGO periodicity change on MoO 2 grafting. Contact angle analysis shows that MoO 2 grafting consumes rGO surface polar groups, yielding a more hydrophobic surface. The rGO/MoO 2 DRIFTS assigns features at 959 and 927 cm –1 to the symmetric and antisymmetric Mo=O stretching modes, respectively, of an isolated cis-(O=Mo=O) moiety, in agreement with DFT computation. Moreover, the Mo EXAFS rGO/MoO 2 structural data are consistent with isolated (C–O) 2– Mo(=O) 2 species having two Mo=O bonds and two Mo–O bonds at distances of 1.69(3) and 1.90(3) Å, respectively. rGO/MoO 2 is also more active than the previously reported AC/MoO 2 catalyst, with reductive carbonyl coupling TOFs approaching 1.81 × 10 3 h –1 . rGO/MoO 2 is environmentally robust and multiply recyclable with 69 ± 2% of the Mo sites catalytically significant. Altogether, rGO/MoO 2 is a structurally well-defined and versatile single-site Mo(VI) dioxo heterogeneous catalytic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

One Health Approach to Tackle Microbial Contamination on Poultries—A Systematic Review

This study reports the search of available data published regarding microbial occupational exposure assessment in poultries, following the PRISMA methodology. Air collection through filtration was the most frequently used. The most commonly used passive sampling method was material collection such as dust, cages, soils, sediment, and wastewater. Regarding assays applied, the majority of studies comprised culture-based methods, but molecular tools were also frequently used. Screening for antimicrobial susceptibility was performed only for bacteria; cytotoxicity, virological and serological assays were also performed. Most of the selected studies focused on bacteria, although fungi, endotoxins, and β-glucans were also assessed. The only study concerning fungi and mycotoxins reported the carcinogenic mycotoxin AFB1. This study gives a comprehensive overview of microbial contamination in the poultry industry, emphasizing this setting as a potential reservoir of microbial pathogens threatening human, animal, and environmental health. Additionally, this research helps to provide a sampling and analysis protocol proposal to evaluate the microbiological contamination in these facilities. Few articles were found reporting fungal contamination in poultry farms worldwide. In addition, information concerning fungal resistance profile and mycotoxin contamination remain scarce. Overall, a One Health approach should be incorporated in exposure assessments and the knowledge gaps identified in this paper should be addressed in further research.

Gomes, Bianca (ORCID:0000000262646072)↗

DOE OSTI2026

Database-Agnostic Log Analysis and Monitoring Framework

Prior to my internship, I was informed that a previous intern had built a tool to analyse MongoDB logs and look for invalid access attempts, which served as a great reference point for my project. I was initially tasked with expanding on her prototype and filling in the gaps such as integrating it with the main monitoring tool the lab uses. Eventually, the scope grew, expanding to support other databases and a growing collection of tools. I organized the framework around an observer pattern, meaning one point in the program sending updates to the rest of the framework. Every time a log was read and parsed, it was sent to be processed by the tools, using the type of event as a means to determine which tools should get a chance to act on the log. This decouples the tools from the log reader, making future updates and additions much easier. The framework processes MongoDB logs at ~135,000 entries per second and PostgreSQL logs at ~170,500 entries per second, accurately detecting anomalies such as slow queries and connections from unknown addresses. This framework serves to fill gaps in database monitoring tools currently implemented at the lab, such as tracking failed authentication for PostgreSQL and MongoDB which had very minimal or none before this framework. National labs such as Fermilab hold sensitive data and valuable computing resources, making them attractive targets. Monitoring intrusion attempts on databases is made much easier by this comprehensive monitoring suite.

Clark, Dylan [Unlisted, US, IL; Fermilab]↗