Virtual Infrastructure Twin for Computing-Instrument Ecosystems: Software and Measurements
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47 OTHER INSTRUMENTATION↗
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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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Comparing Model Representations of Physiological Limits on Transpiration at a Semi-arid Ponderosa Pine Site
Mechanistic representations of biogeochemical processes in ecosystem models are rapidly advancing, requiring advancements in model evaluation approaches. Here we quantify multiple aspects of model functional performance to evaluate improved process representations in ecosystem models. We compare semi-empirical stomatal models with hydraulic constraints against more mechanistic representations of stomatal and hydraulic functioning at a semi-arid pine site using a suite of metrics and analytical tools. We find that models generally perform similarly under unstressed conditions, but performance diverges under atmospheric and soil drought. The more empirical models better capture synergistic information flows between soil water potential and vapor pressure deficit to transpiration, while the more mechanistic models are overly deterministic. Although models can be parameterized to yield similar functional performance, alternate parameterizations could not overcome structural model constraints that underestimate the unique information contained in soil water potential about transpiration. Additionally, both multilayer canopy and big-leaf models were unable to capture the magnitude of canopy temperature divergence from air temperature, and we demonstrate that errors in leaf temperature can propagate to considerable error in simulated transpiration. This study demonstrates the value of merging underutilized observational data streams with emerging analytical tools to characterize ecosystem function and discriminate among model process representations.
54 ENVIRONMENTAL SCIENCES↗
PACE Propulsion Subsystem Surge Analysis and Testing
Propulsion subsystem surge analysis and testing was performed at NASA Goddard Space Flight Center (GSFC) in order to analytically and experimentally determine the potential for damaging dynamic pressure events in the Plankton Aerosol Cloud and ocean Ecosystem (PACE) propulsion subsystem. Surge pressures occur when propellant flow is initiated following the actuation of an isolation valve separating an upstream high pressure fluid from a downstream low pressure manifold. By design, the PACE propulsion subsystem mitigates surge pressures using an orifice, or a cavitating venturi, placed upstream of each thruster bank isolation latch valve. Venturi sizing is a balancing act due to the competing performance goals of staying within the margins of an acceptable pressure loss and maintaining surge pressures below the proof pressure rating of the subsystem components. Subsystem pressure loss is dependent upon the venturi throat diameter and is higher for smaller venturi sizes. A venturi with a smaller throat diameter incurs an increased pressure loss through the orifice resulting in a reduced thruster inlet pressure and diminished thruster performance. The PACE propulsion subsystem surge analysis and testing supports system optimization, i.e. pressure drop minimization, while still meeting the surge pressure requirements to maximize overall system performance. In this paper a new approach to surge pressure analytical gauging is discussed, as well as its accuracy when compared to traditional surge testing campaign.
Space↗
PV Operations Software Transparency: A PVMAC Industry Snapshot
The rapid growth of photovoltaic (PV) deployment has increased reliance on software platforms for monitoring, workflow automation, diagnostics, and performance analytics. As these tools play a central role in asset management and operations and maintenance (O&M), greater transparency in methodologies, data handling, and validation practices benefits the broader PV ecosystem. To better understand current practices and identify opportunities for improved clarity and interoperability, 24 software providers contributed detailed responses through the PV O&M Analytics Collaborative (PVMAC) initiative, the first structured questionnaire of its kind in the industry, covering onboarding, interoperability, data quality, diagnostics, AI/ML, and other operational categories. These providers represent over 1.1 TW of solar assets under management. The analysis shows broad adoption of digital twins, AI/ML, and API integrations, but also highlights challenges in onboarding processes, inconsistent definitions and methodologies, variability in key performance indicator (KPI) calculations, and limited independent validation. Greater standardization, clearer documentation, and stronger validation frameworks could improve transparency, comparability, and trust across PV operations software platforms.
14 SOLAR ENERGY↗
CyclusJS: A Distributed Web-based Fuel Cycle Visual Analytics. Research Performance (Final Report)
The overall aim of the CyclusJS project has been to design novel approaches that support fuel cycle simulations and empower decision-makers and researchers with better tools to compare and contrast results from multiple simulations to understand the landscape of potential outcomes better. In particular, nuclear fuel cycle simulations focus on modeling the nuclear industry and ecosystem at a macroscopic level, and the analysis tools connect such simulations with decision support systems. As a demonstration of the novelty and effectiveness of the proposed approach, we study scenarios for transitioning from one technology, Light Water Reactors (LWR), to a newer Sodium-cooled Fast breeder Reactor (SFR) technology.
60 APPLIED LIFE SCIENCES↗
Improving Additive Manufactured Component Performance through Multi-Scale Microstructure Simulation and Process Optimization
The purpose of this project was to utilize computational tools to understand the relationships between processing, microstructure, and properties for additively manufactured (AM) aluminum alloys for automotive applications, and to provide an engineering solution for helping to optimize process conditions. The project leverages ORNL developments in computational modeling, including AM process modeling, phase-field based microstructure evolution predictions, and data analytics techniques for mapping process conditions to material outcomes. The project utilized an Al-Cu-Mn-Zr alloy as a model material for studying formation of defects and microstructural features in response to variations in process conditions. Based on both pre-existing experimental data and simulation results, statistical process maps were constructed to identify regions of process space with minimal defect formation and advantageous microstructures and properties. The software tools used for this purpose were successful disseminated to GM, who were able to successful compile the relevant HPC codes within their own computing ecosystem and perform initial calculations to reproduce ORNL results.
36 MATERIALS SCIENCE↗
Hazard Detection Detector Cards
This report presents a comprehensive summary of five advanced anomaly detection tools developed and deployed by Oak Ridge National Laboratory in support of the VA’s Health Information Technology modernization. These detectors—Order Path Tracker, Trend Watcher, Pain Pointer, Performance Monitor, and Patient Record Flag Detector—leverage statistical and machine learning methods to monitor workflow disruptions, detect anomalies in care sequences and volumes, identify bottlenecks, and track system-level performance metrics across VistA and Millennium systems. All detectors have been integrated into the Health Data Analytics Platform (HDAP), with most having completed deployment and testing using live data from targeted stations in cardiology and oncology domains. This work enhances VA’s capacity for proactive system surveillance, promotes patient safety, and informs data-driven operational improvements across the EHR ecosystem.
97 MATHEMATICS AND COMPUTING↗
PowerAnalytics.jl: User-Centric Power Systems Analysis in Julia
The National Laboratory of the Rockies recently released version 1 of PowerAnalytics.jl, an analysis module for the outputs of its popular open-source electrical power systems modeling platform Sienna. It features an extensible framework - based on the flexible selecting of components, the execution of arbitrary metrics on them, and a familiar DataFrames-based output interface with embedded metadata - to process results in the Sienna style while keeping the interface as simple as possible for non-Julia experts. Here, I describe the package and where it fits into the Sienna ecosystem, how I harnessed user-centered design and Julia features to achieve beginner friendliness without sacrificing performance and expressibility, and what lessons might be drawn from the package's design and implementation.
97 MATHEMATICS AND COMPUTING↗
A standardized quantitative analysis strategy for stable isotope probing metagenomics
ABSTRACT Stable isotope probing (SIP) facilitates culture-independent identification of active microbial populations within complex ecosystems through isotopic enrichment of nucleic acids. Many DNA-SIP studies rely on 16S rRNA gene sequences to identify active taxa, but connecting these sequences to specific bacterial genomes is often challenging. Here, we describe a standardized laboratory and analysis framework to quantify isotopic enrichment on a per-genome basis using shotgun metagenomics instead of 16S rRNA gene sequencing. To develop this framework, we explored various sample processing and analysis approaches using a designed microbiome where the identity of labeled genomes and their level of isotopic enrichment were experimentally controlled. With this ground truth dataset, we empirically assessed the accuracy of different analytical models for identifying active taxa and examined how sequencing depth impacts the detection of isotopically labeled genomes. We also demonstrate that using synthetic DNA internal standards to measure absolute genome abundances in SIP density fractions improves estimates of isotopic enrichment. In addition, our study illustrates the utility of internal standards to reveal anomalies in sample handling that could negatively impact SIP metagenomic analyses if left undetected. Finally, we present SIPmg , an R package to facilitate the estimation of absolute abundances and perform statistical analyses for identifying labeled genomes within SIP metagenomic data. This experimentally validated analysis framework strengthens the foundation of DNA-SIP metagenomics as a tool for accurately measuring the in situ activity of environmental microbial populations and assessing their genomic potential. IMPORTANCE Answering the questions, “who is eating what?” and “who is active?” within complex microbial communities is paramount for our ability to model, predict, and modulate microbiomes for improved human and planetary health. These questions can be pursued using stable isotope probing to track the incorporation of labeled compounds into cellular DNA during microbial growth. However, with traditional stable isotope methods, it is challenging to establish links between an active microorganism’s taxonomic identity and genome composition while providing quantitative estimates of the microorganism’s isotope incorporation rate. Here, we report an experimental and analytical workflow that lays the foundation for improved detection of metabolically active microorganisms and better quantitative estimates of genome-resolved isotope incorporation, which can be used to further refine ecosystem-scale models for carbon and nutrient fluxes within microbiomes.
54 ENVIRONMENTAL SCIENCES↗
Los Alamos National Laboratory 2022 Annual Site Environmental Report (Rev. 2)
Los Alamos National Laboratory (Laboratory) annual site environmental reports are prepared each year by the Laboratory’s environmental organizations as required by U.S. Department of Energy Order 231.1B, Administrative Change 1, Environment, Safety, and Health Reporting, and Order 458.1, Administrative Change 4, Radiation Protection of the Public and the Environment. The chapters in this report discuss our compliance with environmental laws, regulations, and orders (Chapter 2, Compliance Summary); how we manage the Laboratory’s environmental performance and assure the quality of data from analysis of environmental samples (Chapter 3, Environmental Programs and Analytical Data Quality); how we monitor for air emissions of radioactive materials and for weather conditions (Chapter 4, Air Quality); how we monitor for effects of Laboratory operations on groundwater quality (Chapter 5, Groundwater Protection); how we monitor the levels of chemicals and radionuclides in storm water runoff and sediment (Chapter 6, Watershed Quality); how we monitor for the levels and effects of chemicals and radionuclides in plants, animals, soil, and vegetation (Chapter 7, Ecosystem Health); and finally, what radioactive dose or risk from chemical exposure that members of the public could experience as a result of Laboratory operations (Chapter 8, Public Dose and Risk Assessment).
54 ENVIRONMENTAL SCIENCES↗
Machine learning models inaccurately predict current and future high-latitude C balances
The high-latitude carbon (C) cycle is a key feedback to the global climate system, yet because of system complexity and data limitations, there is currently disagreement over whether the region is a source or sink of C. Recent advances in big data analytics and computing power have popularized the use of machine learning (ML) algorithms to upscale site measurements of ecosystem processes, and in some cases forecast the response of these processes to climate change. Due to data limitations, however, ML model predictions of these processes are almost never validated with independent datasets. To better understand and characterize the limitations of these methods, we develop an approach to independently evaluate ML upscaling and forecasting. We mimic data-driven upscaling and forecasting efforts by applying ML algorithms to different subsets of regional process-model simulation gridcells, and then test ML performance using the remaining gridcells. In this study, we simulate C fluxes and environmental data across Alaska using ecosys, a process-rich terrestrial ecosystem model, and then apply boosted regression tree ML algorithms to training data configurations that mirror and expand upon existing AmeriFLUX eddy-covariance data availability. We first show that a ML model trained using ecosys outputs from currently-available Alaska AmeriFLUX sites incorrectly predicts that Alaska is presently a modeled net C source. Increased spatial coverage of the training dataset improves ML predictions, halving the bias when 240 modeled sites are used instead of 15. However, even this more accurate ML model incorrectly predicts Alaska C fluxes under 21st century climate change because of changes in atmospheric CO 2 , litter inputs, and vegetation composition that have impacts on C fluxes which cannot be inferred from the training data. Our results provide key insights to future C flux upscaling efforts and expose the potential for inaccurate ML upscaling and forecasting of high-latitude C cycle dynamics.
54 ENVIRONMENTAL SCIENCES↗
Getting a Cohesive Answer from a Common Start: Scalable Multidisciplinary Analysis through Transformation of a System Model
One of the challenges of systems engineering is in working multidisciplinary problems in a cohesive manner. When planning analysis of these problems, system engineers must tradeoff time and cost for analysis quality and quantity. The quality is associated with the fidelity of the multidisciplinary models and the quantity is associated with the design space that can be analyzed. The tradeoff is due to the resource intensive process of creating a cohesive multidisciplinary system model and analysis. Furthermore, reuse or extension of the models used in one stage of a product life cycle for another is a major challenge. Recent developments have enabled a much less resource-intensive and more rigorous approach than handwritten translation scripts or codes of multidisciplinary models and their analyses. The key is to work from a core system model defined in a MOF-based language such as SysML and in leveraging the emerging tool ecosystem, such as Query-View- Transform (QVT), from the OMG community. SysML was designed to model multidisciplinary systems and analyses. The QVT standard was designed to transform SysML models. The Europa Hability Mission (EHM) team has begun to exploit these capabilities. In one case, a Matlab/Simulink model is generated on the fly from a system description for power analysis written in SysML. In a more general case, a symbolic mathematical framework (supported by Wolfram Mathematica) is coordinated by data objects transformed from the system model, enabling extremely flexible and powerful tradespace exploration and analytical investigations of expected system performance.
Cole, Bjorn↗
Getting a Cohesive Answer from a Common Start: Scalable Multidisciplinary Analysis through Transformation of a Systems Model
One of the challenges of systems engineering is in working multidisciplinary problems in a cohesive manner. When planning analysis of these problems, system engineers must trade between time and cost for analysis quality and quantity. The quality often correlates with greater run time in multidisciplinary models and the quantity is associated with the number of alternatives that can be analyzed. The trade-off is due to the resource intensive process of creating a cohesive multidisciplinary systems model and analysis. Furthermore, reuse or extension of the models used in one stage of a product life cycle for another is a major challenge. Recent developments have enabled a much less resource-intensive and more rigorous approach than hand-written translation scripts between multi-disciplinary models and their analyses. The key is to work from a core systems model defined in a MOF-based language such as SysML and in leveraging the emerging tool ecosystem, such as Query/View/Transformation (QVT), from the OMG community. SysML was designed to model multidisciplinary systems. The QVT standard was designed to transform SysML models into other models, including those leveraged by engineering analyses. The Europa Habitability Mission (EHM) team has begun to exploit these capabilities. In one case, a Matlab/Simulink model is generated on the fly from a system description for power analysis written in SysML. In a more general case, symbolic analysis (supported by Wolfram Mathematica) is coordinated by data objects transformed from the systems model, enabling extremely flexible and powerful design exploration and analytical investigations of expected system performance.
Operational QVT↗
Estimating the concentration of total suspended solids in inland and coastal waters from Sentinel-2 MSI: A semi-analytical approach
Inland and coastal waters provide key ecosystem services and are closely linked to human well-being. In this study, we propose a semi-analytical method, which can be applied to Sentinel-2 MultiSpectral Instrument (MSI) images to retrieve high spatial-resolution total suspended solids (TSS) concentration in a broad spectrum of aquatic ecosystems ranging from clear to extremely turbid waters. The presented approach has four main steps. First, the remote sensing reflectance ( R rs ) at a band lacking in MSI (620 nm) is estimated through an empirical relationship from R rs at 665 nm. Second, waters are classified into four types (clear, moderately turbid, highly turbid, and extremely turbid). Third, semi-analytical algorithms are used to estimate the particulate backscattering coefficient ( b bp ) at a reference band depending on the water types. Last, TSS is estimated from bbp at the reference band. Validation and comparison of the proposed method with three existing methods are performed using a simulated dataset ( N = 1000), an in situ dataset collected from global inland and coastal waters ( N = 1265) and satellite matchups ( N = 40). Results indicate that the proposed method can improve TSS estimation and provide accurate retrievals of TSS from all three datasets, with a median absolute percentage error (MAPE) of 14.88 %, 31.50 % and 41.69 % respectively. We also present comparisons of TSS mapping between the Sentinel-3 Ocean and Land Colour Instrument (OLCI) and MSI in Lake Kasumigaura, Japan and the Tagus Estuary, Portugal. Results clearly demonstrate the advantages of using MSI for TSS monitoring in small water bodies such as rivers, river mouths and other nearshore waters. MSI can provide more detailed and realistic TSS estimates than OLCI in these water bodies. The proposed TSS estimation method was applied to MSI images to produce TSS time-series in Lake Kasumigaura, which showed good agreements with in situ and OLCI-derived TSS time-series.
Sentinel-2↗
A coupled ground heat flux–surface energy balance model of evaporation using thermal remote sensing observations
Abstract. One of the major undetermined problems in evaporation (ET) retrieval using thermal infrared remote sensing is the lack of a physically based ground heat flux (G) model and its integration within the surface energy balance (SEB) equation. Here, we present a novel approach based on coupling a thermal inertia (TI)-based mechanistic G model with an analytical surface energy balance model, Surface Temperature Initiated Closure (STIC, version STIC1.2). The coupled model is named STIC-TI. The model is driven by noon–night (13:30 and 01:30 local time) land surface temperature, surface albedo, and a vegetation index from MODIS Aqua in conjunction with a clear-sky net radiation sub-model and ancillary meteorological information. SEB flux estimates from STIC-TI were evaluated with respect to the in situ fluxes from eddy covariance measurements in diverse ecosystems of contrasting aridity in both the Northern Hemisphere and Southern Hemisphere. Sensitivity analysis revealed substantial sensitivity of STIC-TI-derived fluxes due to the land surface temperature uncertainty. An evaluation of noontime G (Gi) estimates showed 12 %–21 % error across six flux tower sites, and a comparison between STIC-TI versus empirical G models also revealed the substantially better performance of the former. While the instantaneous noontime net radiation (RNi) and latent heat flux (LEi) were overestimated (15 % and 25 %), sensible heat flux (Hi) was underestimated (22 %). Overestimation (underestimation) of LEi (Hi) was associated with the overestimation of net available energy (RNi−Gi) and use of unclosed surface energy balance flux measurements in LEi (Hi) validation. The mean percent deviations in Gi and Hi estimates were found to be strongly correlated with satellite day–night view angle difference in parabolic and linear pattern, and a relatively weak correlation was found between day–night view angle difference versus LEi deviation. Findings from this parameter-sparse coupled G–ET model can make a valuable contribution to mapping and monitoring the spatiotemporal variability of ecosystem water stress and evaporation using noon–night thermal infrared observations from future Earth observation satellite missions such as TRISHNA, LSTM, and SBG.
Bhattacharya, Bimal K.↗
MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data
Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.
54 ENVIRONMENTAL SCIENCES↗
Toward applied behavior analysis of life aloft
This article deals with systems at multiple levels, at least from cell to organization. It also deals with learning, decision making, and other behavior at multiple levels. Technological development of a human behavioral ecosystem appropriate to space environments requires an analytic and synthetic orientation, explicitly experimental in nature, dictated by scientific and pragmatic considerations, and closely approximating procedures of established effectiveness in other areas of natural science. The conceptual basis of such an approach has its roots in environmentalism which has two main features: (1) knowledge comes from experience rather than from innate ideas, divine revelation, or other obscure sources; and (2) action is governed by consequences rather than by instinct, reason, will, beliefs, attitudes or even the currently fashionable cognitions. Without an experimentally derived data base founded upon such a functional analysis of human behavior, the overgenerality of "ecological systems" approaches render them incapable of ensuring the successful establishment of enduring space habitats. Without an experimentally derived function account of individual behavioral variability, a natural science of behavior cannot exist. And without a natural science of behavior, the social sciences will necessarily remain in their current status as disciplines of less than optimal precision or utility. Such a functional analysis of human performance should provide an operational account of behavior change in a manner similar to the way in which Darwin's approach to natural selection accounted for the evolution of phylogenetic lines (i.e., in descriptive, nonteleological terms). Similarly, as Darwin's account has subsequently been shown to be consonant with information obtained at the cellular level, so too should behavior principles ultimately prove to be in accord with an account of ontogenetic adaptation at a biochemical level. It would thus seem obvious that the most productive conceptual and methodological approaches to long-term research investments focused upon human behavior in space environments will require multidisciplinary inputs from such wide-ranging fields as molecular biology, environmental physiology, behavioral biology, architecture, sociology, and political science, among others.
Review↗
The role of quantum computing in advancing scientific high-performance computing: A perspective from the ADAC institute
Quantum computing (QC) has gained significant attention over the past two decades due to its potential for speeding up classically demanding tasks. This transition from an academic focus to a thriving commercial sector is reflected in substantial global investments. While advancements in qubit counts and functionalities continue at a rapid pace, current quantum systems still lack the scalability for practical applications, facing challenges such as too high error rates and limited coherence times. Here, this perspective paper examines the relationship between QC and high-performance computing (HPC), highlighting their complementary roles in enhancing computational efficiency. It is widely acknowledged that even fully error-corrected QC will not be suited for all computational tasks. Rather, future compute infrastructures are anticipated to employ quantum acceleration within hybrid systems that integrate HPC and QC. While QC can enhance classical computing, traditional HPC remains essential for maximizing quantum acceleration. This integration is a priority for supercomputing centers and companies, sparking innovation to address the challenges of merging these technologies. The novelty of this work lies in its unique perspective, reflecting the collective insights of the Accelerated Data Analytics and Computing (ADAC) Institute, a global consortium of over 20 leading HPC centers. Recognizing the growing importance of QC, ADAC established a Quantum Computing Working Group in 2023 to foster collaboration and knowledge-sharing among its members. This paper synthesizes insights from the group’s collaborative efforts and incorporates findings from a member survey that captures shared experiences, ongoing projects, and strategic directions. By outlining the current landscape and challenges of QC integration into HPC ecosystems, this work offers HPC specialists practical and forward-looking guidance on the opportunities and implications of QC in computationally intensive endeavors.
Accelerated Data Analytics and↗