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DOE OSTI2021

Statistical Uncertainty in Paleoclimate Proxy Reconstructions

A quantitative analysis of any environment older than the instrumental record relies on proxies. Uncertainties associated with proxy reconstructions are often underestimated, which can lead to artificial conflict between different proxies, and between data and models. In this paper, using ordinary least squares linear regression as a common example, we describe a simple, robust and generalizable method for quantifying uncertainty in proxy reconstructions. We highlight the primary controls on the magnitude of uncertainty, and compare this simple estimate to equivalent estimates from Bayesian, nonparametric and fiducial statistical frameworks. We discuss when it may be possible to reduce uncertainties, and conclude that the unexplained variance in the calibration must always feature in the uncertainty in the reconstruction. This directs future research toward explaining as much of the variance in the calibration data as possible. We also advocate for a “data-forward” approach, that clearly decouples the presentation of proxy data from plausible environmental inferences.

58 GEOSCIENCES↗

DOE OSTI2020

A data-driven perspective on the colours of metal–organic frameworks

Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a material based on its structure is challenging. In this work, we leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale. In the process of developing the model, we also uncover inadequacies in current reporting mechanisms. For example, we show that the majority of colour assignments are subject to perceptive spread that would not comply with common printing standards. To remedy this, we suggest and implement an alternative way of reporting colour—and chemical data in general. All data is captured in an objective, and standardised, form in an electronic lab notebook and subsequently automatically exported to a repository in open formats, from where it can be interactively explored by other researchers. We envision this to be key for a data-driven approach to chemical research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Definitions, methods, and applications in interpretable machine learning

Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the predictive, descriptive, relevant (PDR) framework for discussing interpretations. The PDR framework provides 3 overarching desiderata for evaluation: predictive accuracy, descriptive accuracy, and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post hoc categories, with subgroups including sparsity, modularity, and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often underappreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Estimating UV-B, UV-Erithemic, and UV-A Irradiances From Global Horizontal Irradiance and MERRA-2 Ozone Column Information

The ground ultraviolet (UV) solar radiation is relevant due to its impacts on plastics degradation (mainly UVA) and on human health (UVB and erithemic UV (UVE)). UV ground measurements are not as ubiquitous as the relatively common global horizontal irradiance (GHI) measurements. Three simple models that estimate the UVA, UVB, and UVE components of solar irradiance from GHI and ozone column information are locally adjusted and validated. Five one-minute datasets from three sites in southeastern South America and two in the United States are used for simultaneous solar irradiance and UV data. All sites correspond to temperate mid-latitude regions. Simultaneous atmospheric total ozone column information is obtained from the reanalysis modern-era retrospective analysis for research and applications (MERRA-2) database for each site. Aside from locally adjusted models, average models with a single set of coefficients are also evaluated. For instance, the best average model is able to estimate UVE with a typical uncertainty below 12% and mean biases between +-3%, relative to the average of the measurements. Similar results are reported for the UVB and UVA components. These results, which can be useful in regions with similar climate and geography, provide a simple way to estimate UV irradiance under all-sky conditions with known uncertainty. This is an alternative to global satellite-based UV estimates, which can have high uncertainties at specific locations. Because MERRA-2 information has a global coverage, when coupled with good satellite-based estimates for GHI, UV irradiances can be estimated by this method over a large territory.

environmental UV radiation↗

DOE OSTI2021

Biophysical characterization and a roadmap towards the NMR solution structure of G0S2, a key enzyme in non-alcoholic fatty liver disease

In the United States non-alcoholic fatty liver disease (NAFLD) is the most common form of chronic liver disease, affecting an estimated 80 to 100 million people. It occurs in every age group, but predominantly in people with risk factors such as obesity and type 2 diabetes. NAFLD is marked by fat accumulation in the liver leading to liver inflammation, which may lead to scarring and irreversible damage progressing to cirrhosis and liver failure. In animal models, genetic ablation of the protein G0S2 leads to alleviation of liver damage and insulin resistance in high fat diets. The research presented in this paper aims to aid in rational based drug design for the treatment of NAFLD by providing a pathway for a solution state NMR structure of G0S2. Here we describe the expression of G0S2 in an E. coli system from two different constructs, both of which are confirmed to be functionally active based on the ability to inhibit the activity of Adipose Triglyceride Lipase. In one of the constructs, preliminary NMR spectroscopy measurements show dominant alpha-helical characteristics as well as resonance assignments on the N-terminus of G0S2, allowing for further NMR work with this protein. Additionally, the characterization of G0S2 oligomers are outlined for both constructs, suggesting that G0S2 may defensively exist in a multimeric state to protect and potentially stabilize the small 104 amino acid protein within the cell. This information presented on the structure of G0S2 will further guide future development in the therapy for NAFLD.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Influence of Lake Ice Biases in Reanalysis Data on Downscaled Climate Simulations over the Great Lakes Region

This data package contains observation-based and model-simulated datasets (all provided in NetCDF format) for evaluating how wintertime lake-ice representation affects regional weather and climate over the Laurentian Great Lakes (freshwater lake ecosystem) during the high–ice-cover winter of 2009. The observational component includes: (1) Stage IV gridded precipitation at 4 km, hourly resolution for January–February 2009 over the Great Lakes region (radar–gauge multisensor precipitation analyses); (2) Great Lakes Surface Environmental Analysis (GLSEA) satellite-derived lake-ice coverage at 1.3 km, daily resolution for the 2009 winter months, providing ice coverage over Lakes Superior, Michigan, Huron, Erie, and Ontario; and (3) in situ measurements at the Standard Rock site on Lake Superior from the Great Lakes Evaporation Network (GLEN) at hourly resolution, including near-surface atmospheric variables and sensible and latent heat fluxes (air–lake exchange) at a fixed point location. The modeling component provides corresponding fields from two simulations, both archived at 4 km, hourly resolution: a standalone Weather Research Forecasting model (WRF) run driven by the European Centre for Medium-Range Weather Forecasts (ECMWF) Reanalysis 5 (ERA5), and a two-way coupled model using WRF and the Finite Volume Community Ocean Model (WRF-FVCOM, a 3-D hydrodynamic lake model). These outputs include variables relevant to air–lake interaction and lake-effect processes (e.g., near-surface temperature, humidity, wind, precipitation, and surface turbulent fluxes), enabling direct comparison with the observational datasets. Users can analyze and visualize these NetCDF files with common tools such as Python (e.g., xarray, netCDF4, numpy, pandas), NCO/CDO, Panoply, or ncview; NetCDF variables can also be converted to other formats (e.g., CSV, GeoTIFF) using these utilities.

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC TEMPERATU↗

DOE OSTI2020

¬¬Integration of Quantification of Margins and Uncertainties Methodology into Parallel Discrete Event Simulator Framework

Parallel Discrete Events Simulation (PDES) is becoming increasingly important to lab efforts in security and intelligence. It is used to model complex asynchronous systems such as computer networks, satellite systems, vehicular traffic, and human performance. Uncertainty Quantification (UQ) techniques have become a mainstay of Verification and Validation (V&V) efforts on physics simulations. However, PDES models are very different from traditional physics simulations, and research into UQ techniques for PDES is in its infancy. It is not clear which traditional UQ techniques can be applied to PDES, or what new techniques will need to be developed. The goal of this project was to identify existing UQ techniques that can be applied to PDES, and to develop new techniques as necessary. The project implemented or developed techniques to handle issues that do not appear in traditional physics simulations, but are common among PDES, including sampling techniques for high-dimensional homogenous inputs, response surfaces for high-variance heteroskedastic output, and characterization of skewed output distributions. These are foundational UQ techniques that must be used in any complete UQ analysis (Tong 2018).

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1982

A preliminary intercomparison between numerical upper wind forecasts and research aircraft measurements of jet streams

During the past several years, research on the structure of extra-tropical jet streams has been carried out with direct measurements with instrumented research aircraft from the National Center for Atmospheric Research (NCAR). These measurements have been used to describe the wind, temperature, turbulence and chemical characteristics of jet streams. A fundamental question is one of assessing the potential value of existing operational numerical forecast models for forecasting the meteorological conditions along commercial aviation flight routes so as to execute Minimum Flight Time tracks and thus obtain the maximum efficiency in aviation fuel consumption. As an initial attempt at resolving this question, the 12 hour forecast output from two models was expressed in terms of a common output format to ease their intercomparison. The chosen models were: (1) the Fine-Mesh Spectral hemispheric and (2) the Limited Area Fine Mesh (LFM) model.

Shapiro, M. A.↗

NASA NTRS2007

Gas Foil Bearing Technology Advancements for Closed Brayton Cycle Turbines

Closed Brayton Cycle (CBC) turbine systems are under consideration for future space electric power generation. CBC turbines convert thermal energy from a nuclear reactor, or other heat source, to electrical power using a closed-loop cycle. The operating fluid in the closed-loop is commonly a high pressure inert gas mixture that cannot tolerate contamination. One source of potential contamination in a system such as this is the lubricant used in the turbomachine bearings. Gas Foil Bearings (GFB) represent a bearing technology that eliminates the possibility of contamination by using the working fluid as the lubricant. Thus, foil bearings are well suited to application in space power CBC turbine systems. NASA Glenn Research Center is actively researching GFB technology for use in these CBC power turbines. A power loss model has been developed, and the effects of a very high ambient pressure, start-up torque, and misalignment, have been observed and are reported here.

Howard, Samuel A.↗

NASA NTRS2006

Promoting Lifelong Ocean Education: Shaping Tomorrow's Earth Stewards and the Science and Technology Workforce

The coming ocean observing systems provide an unprecedented opportunity to change both the public perception of our oceans, and to inspire, captivate and motivate our children, our young adults and even our fellow adults to pursue careers allied with the oceans and to become stewards of our Planet's last unexplored environment. Education plans for the operational component, the Integrated Ocean Observing System (IOOS), and for the research component, Ocean Research Interactive Observatory Networks (ORION), are designed to take advantage of this opportunity. In both cases, community recommendations were developed within the context of the following assumptions: 1. Utilize research on how people learn, especially the four-pronged model of simultaneous learner-centered, knowledge-center, assessment-centered and community-centered learning 2. Strive for maximum impact on national needs in science and technology learning 3. Build on the best of what is already in place 4. Pay special attention to quality, sustainability, and scalability of efforts 5. Use partnerships across federal, state and local government, academia, and industry. Community recommendations for 100s and ORION education have much in common and offer the opportunity to create a coherent education effort allied with ocean observing systems. Both efforts focus on developing the science and technology workforce of the future, and the science and technology literacy of the public within the context of the Earth system and the role of the oceans and Great Lakes in that system. Both also recognize that an organized education infrastructure that supports sustainability and scalability of education efforts is required if ocean observing education efforts are to achieve a small but measurable improvement in either of these areas. Efforts have begun to develop the education infrastructure by beginning to form a community of educators from existing ocean and aquatic education networks and by exploring needs and issues associated with using ocean observing information assets in education. Likewise efforts are underway to address workforce issues by a systematic analysis of current and future workforce and educational needs. These activities will be described as will upcoming opportunities for the community to participate in these efforts.

Meeson, Blanche↗

NASA NTRS2012

The InSAR Scientific Computing Environment

We have developed a flexible and extensible Interferometric SAR (InSAR) Scientific Computing Environment (ISCE) for geodetic image processing. ISCE was designed from the ground up as a geophysics community tool for generating stacks of interferograms that lend themselves to various forms of time-series analysis, with attention paid to accuracy, extensibility, and modularity. The framework is python-based, with code elements rigorously componentized by separating input/output operations from the processing engines. This allows greater flexibility and extensibility in the data models, and creates algorithmic code that is less susceptible to unnecessary modification when new data types and sensors are available. In addition, the components support provenance and checkpointing to facilitate reprocessing and algorithm exploration. The algorithms, based on legacy processing codes, have been adapted to assume a common reference track approach for all images acquired from nearby orbits, simplifying and systematizing the geometry for time-series analysis. The framework is designed to easily allow user contributions, and is distributed for free use by researchers. ISCE can process data from the ALOS, ERS, EnviSAT, Cosmo-SkyMed, RadarSAT-1, RadarSAT-2, and TerraSAR-X platforms, starting from Level-0 or Level 1 as provided from the data source, and going as far as Level 3 geocoded deformation products. With its flexible design, it can be extended with raw/meta data parsers to enable it to work with radar data from other platforms

geodetic imaging↗

DOE OSTI2022

Application of thermal energy storage with electrified heating and cooling in a cold climate

Ground source heat pumps (GSHPs) have been shown to be an effective means of decarbonizing building heating and cooling, but the operation of these systems at scale presents challenges to sites and the grid due to increases in peak demand. Here, in this study, we investigate how the use of Thermal Energy Storage (TES), in the form of stratified water storage, could reduce the peak daily demand associated with GSHP systems and thus improve their cost effectiveness. This system was compared to a Combined Heat and Power (CHP) plant, to investigate the potential cost and emissions impacts of electrification on large energy users transitioning from high efficiency fossil fuel equipment. This study builds on previous research by using a significant campus area, and investigating the various impacts of an electrified system versus a state of the art fossil fuel system. An established method of TRNSYS modeling is used for the heat pumps and borehole heat exchangers (BHEs), along with the TES. The GSHP system with TES is modeled to follow industry standards and sized to provide an optimal balance of capital and operating costs. Costs were investigated for a unique large energy user rate structure, as well as for a more common generalized rate structure. The results show that the addition of TES to the GSHP system could reduce operating costs by 4.5%, but still incurs a 5.64% cost increase from the baseline CHP system. It is also shown, however, that a tactical integration of heat pumps into the CHP system is the most cost effective solution, only increasing the operating costs by 4.71%. Likewise, the impacts of different rate structures are highlighted, with the TES only resulting in 0.75% cost savings under the generalized utility rate. Furthermore, it is shown that thermal storage has great potential for demand reduction, with the addition of storage incurring a decrease of 7–22% in annual peak demand kW, dependent on the rate structure.

25 ENERGY STORAGE↗

DOE OSTI2025

Dampening of the Precipitation Response to Aerosol Pollution From Turbulence in Cumulus Clouds

Using aircraft observations and a cloud model with particle‐based microphysics, it is shown that the enhancement of drop collision‐coalescence from turbulence in clouds not only leads to earlier onset of rain in warm cumulus clouds as past studies have suggested, but also significantly dampens the precipitation susceptibility to aerosol loading. Enhanced drop coalescence from turbulence substantially increases the production of drizzle embryos just above cloud base, which in turn act as seeds that accelerate rain drop growth at mid and upper cloud levels even in highly polluted conditions. In contrast, pollution aerosols strongly inhibit rainfall when the commonly assumed gravitational‐only collision kernel is used and turbulent coalescence is neglected. Overall, turbulence‐enhanced drop coalescence strongly influences the response of warm cumulus clouds and precipitation to aerosol loading, suggesting that the effects of turbulent coalescence should be included in Earth system model representations of aerosol‐cloud‐precipitation interactions and aerosol indirect radiative forcing.

Chandrakar, Kamal Kant [NSF National Center for At↗

DOE OSTI2021

Modeling Framework for Evaluating Grid Disturbances

Recent research in the literature proposed parameter-based functional forms to quantify the impact of disturbances on electric power grids. This modeling was based on a concept of generalized grid disturbances that harmonized reliability and resilience. Three main stages—avoid, react, and recover—were identified, and to support practicality, were intended to be independently planned. An objective of the grid disturbance model was to fairly analyze the potential impacts of novel mitigations like transactive energy systems (TES) on grid reliability and resilience. Quantitative evaluation of a common performance metric (e.g., area under the curve of percentage customers online before, during, and after an event) over time was shown as an effective tool for such analysis. Such quantification may also enable system planners to assess the impact of appropriate mitigative actions for improving grid performance against potential disturbances. This is the focus of this report, i.e., presenting an evaluation modeling framework that can be utilized to evaluate grid performance against disturbances, under a variety of existing and possible new mitigative actions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Gene network centrality analysis identifies key regulators coordinating day-night metabolic transitions in Synechococcus elongatus PCC 7942 despite limited accuracy in predicting direct regulator-gene interactions

Synechococcus elongatus PCC 7942 is a model organism for studying circadian regulation and bioproduction, where precise temporal control of metabolism significantly impacts photosynthetic efficiency and CO 2 -to-bioproduct conversion. Despite extensive research on core clock components, our understanding of the broader regulatory network orchestrating genome-wide metabolic transitions remains incomplete. We address this gap by applying machine learning tools and network analysis to investigate the transcriptional architecture governing circadian-controlled gene expression. While our approach showed moderate accuracy in predicting individual transcription factor-gene interactions - a common challenge with real expression data - network-level topological analysis successfully revealed the organizational principles of circadian regulation. Our analysis identified distinct regulatory modules coordinating day-night metabolic transitions, with photosynthesis and carbon/nitrogen metabolism controlled by day-phase regulators, while nighttime modules orchestrate glycogen mobilization and redox metabolism. Through network centrality analysis, we identified potentially significant but previously understudied transcriptional regulators: HimA as a putative DNA architecture regulator, and TetR and SrrB as potential coordinators of nighttime metabolism, working alongside established global regulators RpaA and RpaB. This work demonstrates how network-level analysis can extract biologically meaningful insights despite limitations in predicting direct regulatory interactions. The regulatory principles uncovered here advance our understanding of how cyanobacteria coordinate complex metabolic transitions and may inform metabolic engineering strategies for enhanced photosynthetic bioproduction from CO 2 .

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRSDate not supplied

TIE02. IGARSS’2024 Townhall on “Digital Twins for Earth Science

NASA, ESA, NOAA, CNES and several other international organizations have started programs to design and develop Digital Twins of the Earth and/or Earth systems. Earth Systems Digital Twins (ESDTs) are dynamic and interactive information systems for understanding, forecasting, and conjecturing the complex interconnections among Earth systems, including anthropomorphic forcings and impacts to humanity. Organized around interconnected, multi-domain, high-scale modeling capabilities, the three major components of an Earth System Digital Twin are a continuously updated Digital Replica of the Earth System of interest (or “What Now”), dynamic Forecasting models (or “What Next”), and Impact Assessment capabilities (or “What If”). ESDTs provide unified, comprehensive representations and predictions that can be utilized for monitoring the health of the Planet, as well as for developing actionable information to support decision making. More generally, Digital Twins will help researchers better understand the fundamental Earth systems that impact everything from wildfires to climate change. This Townhall will provide a status of Destination Earth as well as ESA’s, NASA’s, CNES’s and NOAA’s current independent and common efforts in Digital Twins; then the four organizations will provide information about community building before engaging a dialogue about Digital Twins of the Earth with the IGARSS community.

Earth Science Remote Sensing; Information Systems;↗

DOE OSTI2024

New systems in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) serves as a common library of classes between applications developed for advanced reactor analysis, fusion device engineering, spent fuel cask analysis, geochemistry studies, among other fields. These applications drive the development of the framework to meet their needs. Systems in MOOSE group capabilities that share a common purpose and generally common code. They can be leveraged by all downstream applications, providing extensive code re-use and shared maintenance. They facilitate the discovery by new users of the classes meeting at least partially their needs, and offer the same opportunities for customization as other systems. The addition of a new system to MOOSE opens new ways of solving or discretizing nonlinear problems, of performing distributed postprocessing, and a plethora of other needs. While new systems can be introduced in downstream applications rather than at the framework level, the framework team monitors common needs across the community and often triggers their addition. Documentation, training material, development needs can be centralized, limiting duplicated work across the community. The last three years have seen a large expansion in the capabilities of MOOSE. The supporting role of the framework in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has created numerous feature requests to support neutronics, thermal hydraulics, computational fluid dynamics and thermo-mechanics simulations in the Griffin, SAM, Pronghorn and Bison applications respectively. Similarly, laboratory-directed research and development (LDRD) projects in additive manufacturing, high-Reynolds flow simulations, structure optimization also necessitate an expansion of the framework capabilities. This summary reports on the new systems created in MOOSE, their design, their capabilities and some of the relevant interfaces.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Baylor University Campus-Wide Deep Dive

In January 2020, staff members from the Engagement and Performance Operations Center (EPOC) and the Lonestar Education And Research Network (LEARN) met with researchers and staff at Baylor University for the purpose of a Campus-Wide Deep Dive into research drivers. The goal of this meeting was to help characterize the requirements for five campus research use cases and to enable cyberinfrastructure support staff to better understand the needs of the researchers they support. Profiled scientific use cases included: - Experimental High Energy Physics (HEP) - Proton Computed Tomography (pCT) - Nutrition and Relation to Digestive Microbiome - Baylor University Core Research Facilities - Molecular Quantum-dot Cellular Automata (QCA), and Material Science of Quantum Computing - Modeling and Simulation of Low-Dimensional and Nano-Structured Materials - Computational Fluid Dynamics Material for this event included the written documentation from each of the research areas at Baylor University, documentation about the current state of technology support, and a write-up of the discussion that took place in person. The Case Studies highlighted the ongoing challenges that Baylor University has in supporting a cross-section of established and emerging research use cases. Each Case Study mentioned unique challenges which were summarized into common needs. These included: - Tradeoffs for network/software security, and usability of the resulting infrastructure. Better communication to set expectations and understand realities is required. - Computation use on campus is widespread and healthy. While no major problems were uncovered, upgrades to maintain current usage patterns and encourage growth will be required. - Storage is a critical need for enterprise use cases and research. In particular, a campus wide ‘storage architecture’ to support research use cases (e.g. instruments, data sharing) is required in the 2-5 year time window. - Instrumentation on campus is healthy and expanding. Technology must scale with this in the form of computation and storage. - Working with LEARN to upgrade network capacity (in multiples of 10G, or upgrades to 100G) will be required in the 1-3 year time frame. - Network monitoring and visibility will help to establish external science use cases. - Data sharing via portal systems is not currently a critical need, but growing in scope. EPOC can assist Baylor with options.

99 GENERAL AND MISCELLANEOUS↗