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

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Exascale Framework for High Fidelity coupled Simulations (EFFIS): Enabling whole device modeling in fusion science

We present the Exascale Framework for High Fidelity coupled Simulations (EFFIS), a workflow and code coupling framework developed as part of the Whole Device Modeling Application (WDMApp) in the Exascale Computing Project. EFFIS consists of a library, command line utilities, and a collection of run-time daemons. Together, these software products enable users to easily compose and execute workflows that include: strong or weak coupling, in situ (or offline) analysis/visualization/monitoring, command-and-control actions, remote dashboard integration, and more. We describe WDMApp physics coupling cases and computer science requirements that motivate the design of the EFFIS framework. Furthermore, we explain the essential enabling technology that EFFIS leverages: ADIOS for performant data movement, PerfStubs/TAU for performance monitoring, and an advanced COUPLER for transforming coupling data from its native format to the representation needed by another application. Finally, we demonstrate EFFIS using coupled multi-simulation WDMApp workflows and exemplify how the framework supports the project’s needs. We show that EFFIS and its associated services for data movement, visualization, and performance collection does not introduce appreciable overhead to the WDMApp workflow and that the resource-dominant application’s idle time while waiting for data is minimal.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Coordinative Entities: Forms of Organizing in Data Intensive Science

Scientific collaboration is a long-standing subject of CSCW scholarship that typically focuses on the development and use of computing systems to facilitate research. The research presented in this article investigates the sociality of science by identifying and describing particular, common forms of organizing that researchers in four different scientific realms employ to conduct work in both local contexts and as part of distributed, global projects. This paper introduces five prototypical forms of organizing we categorize as coordinative entities: the Principal Group, Intermittent Exchange, Sustained Aggregation, Federation, and Facility Organization. Coordinative entities as a categorization help specify, articulate, compare, and trace overlapping and evolving arrangements scientists use to facilitate data intensive research. We use this typology to unpack complexities of data intensive scientific collaboration in four cases, showing how scientists invoke different coordinative entities across three types of research activities: data collection, processing, and analysis. Finally, our contribution scrutinizes the sociality of scientific work to illustrate how these actors engage in relational work within and among diverse, dispersed forms of organizing across project, funding, and disciplinary boundaries.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Wetting of a Hydrophobic Surface: Far-IR Action Spectroscopy and Dynamics of Microhydrated Naphthalene

The interaction of water and polycyclic aromatic hydrocarbons is of fundamental importance in areas as diverse as materials science and atmospheric and interstellar chemistry. The interplay between hydrogen bonding and dipole–π interactions results in subtle dynamics that are challenging to describe from first principles. Here, we employ far-IR action vibrational spectroscopy with the infrared free-electron laser FELIX to investigate naphthalene with one to three water molecules. We observe diffuse bands associated with intermolecular vibrational modes that serve as direct probes of the loose binding of water to the naphthalene surface. These signatures are poorly reproduced by static DFT or Møller–Plesset computations. Instead, a rationalization is achieved through Born–Oppenheimer Molecular Dynamics simulations, revealing the active mobility of water over the surface, even at low temperatures. Therefore, our work provides direct insights into the wetting interactions associated with shallow potential energy surfaces while simultaneously demonstrating a solid experimental–computational framework for their investigation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Building a Diverse and Inclusive HPC Community for Mission-Driven Team Science

The U.S. Department of Energy (DOE) has been a long-standing leader in driving advances in science and technology through advanced computing. However, DOE laboratories are currently facing urgent workforce challenges, particularly in terms of underrepresentation from key communities, including people of color, women, persons with disabilities, and first-generation scholars. This paper introduces the work carried out as part of the Exascale Computing Project (ECP) Broadening Participation Initiative, which aims to address workforce challenges through a lens that considers the distinct needs and culture of high-performance computing (HPC). The work focuses on three main efforts: hosting Intro to HPC Bootcamps, expanding the Sustainable Research Pathways (SRP) internship and workforce development program, and establishing an HPC Workforce Development and Retention Action Group. Finally, the paper also highlights various workforce efforts throughout the computational science community and explores opportunities for future work aimed at broadening participation in HPC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Explicit quantification of residence and flushing times in the Salish Sea using a sub-basin scale shoreline resolving model

The Salish Sea, located in the Pacific Northwest region of North America has complex currents and circulation features distributed over numerous interconnected deep basins with islands. Increased risk of exposure to oil spills and untreated wastewater from maritime emergencies and treatment plant failures have led to a need for quantifying residence and flushing characteristics at a sub-basin scale using a shoreline resolving hydrodynamic model. An unstructured grid model of the Salish Sea was developed using FVCOM with a ≈75-100m shoreline resolution. In addition to 7 tides and 23 salinity and temperature monitoring stations, an extensive currents data set from 135 stations collected over a span of three years was used for skill assessment and validation. Explicit forward computations were then conducted to define and quantify residence and flushing times in various sub-basins of interest using (a) Lagrangian particles and (b) Numerical/virtual dye experiments. The results in most basins show expected seasonal variability with longer flushing time associated with summer lower tides and lower freshwater inflows. However, contrary to expectation, flushing time is significantly longer in wintertime in large fjord-like basins such as Hood Canal (≈138 days), likely due to increased stratification and reduced mixing. The flushing time for the Puget Sound region of the Salish Sea is ≈115 days, while Georgia Basin is 240 days when analyzed as stand-alone basins with zero background concentrations. When examined as part of the flushing of the entire Puget Sound filled with virtual dye, the compounded flushing times for embedded sub-basins can be significantly longer in order of magnitudes and largely dictated by the flushing time of Puget Sound. The computed residence and flushing time scales tabulated over 36 sub-basins provide an improved understanding of water renewal in the system, informing pollution management actions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Applied Science Investigations to Facilitate Closure of the F-Area and H-Area Seepage Basins

This report provides a roadmap of applied science studies that will facilitate reaching long term monitoring end state corrective actions for groundwater contamination at the F-Area Seepage Basins and the H-Area Seepage Basins at the Savannah River Site in Aiken, SC. The F-Area and H-Area Seepage Basins are waste units on the Savannah River Site in Aiken, SC at which low-level radioactive solutions were disposed into unlined basins, resulting in groundwater contamination. The current contaminants of interest in the groundwater are tritium, iodine-129, strontium-90, uranium isotopes and nitrate. Remediation at both sites has continued since 1988, consisting of closure and capping of the basins, operation of a groundwater pump-and-treat system from 1997 to 2004, and replacement of this system with a comprehensive in situ attenuation-based remedy. This report was requested by the U.S. Department of Energy - Office of Environmental Management in consultation with the Savannah River National Laboratory and Savannah River Nuclear Solutions - Area Completions Projects to provide a scientific basis for proactively addressing groundwater issues that may need to be resolved prior to final corrective actions at the F-Area and H-Area Seepage Basins.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

NTS-SS-SNL-NMSITE-2017-0004 "Contamination Monitor Left in Service After Inadequate Calibration" Causes Not Fully Addressed (Causal Analysis Report)

On June 5th, 2020 Sandia National Laboratories signed and recommended for closure the evidence package for the Noncompliance Tracking System NTS—SS-SNL-NMSITE-2017-0004, Contamination Monitor Left in Service After Inadequate Calibration. On July 16th, 2020 the Sandia Field Office sent a follow-up question list to the Radiation Protection Instrumentation Program Lead to clarify some points while reviewing the evidence package. The follow-up questions readily identified deficiencies with all three calibrations of the iPCM12 systems. On July 30th, 2020 Radiation Protection hosted a meeting to better understand the exact nature of the concerns, determine if the iPCM12 machines were out of calibration and therefore would have to be taken out of service. One result of this meeting was to determine if SNL could withdraw the evidence package. SNL transmitted a letter on August 26th, 2020 recalling the evidence package and committed to performing a thorough causal analysis and invoke the required issues management processes to ensure that corrective actions are sustained.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Adaptive Site Management Strategies for the Hanford Central Plateau Groundwater

Adaptive site management (ASM) is a systematic and iterative management approach that can be used to expedite the remediation of large and/or complex sites. ASM is defined as a formal and systematic project or site management approach centered on rigorous site planning and a firm understanding of site conditions and uncertainties, using science and technology to routinely re-evaluate and prioritize site remedial actions and characterization activities. The goal of the approach is to create a framework of structured and continuous planning, implementation, and assessment processes that accommodates new information and changing site conditions to develop effective and efficient cleanup approaches that achieves the required outcome(s) while optimizing costs, cleanup timeframe, and performance. Central to ASM is an evolving conceptual site model (CSM). Over time, incremental reductions in uncertainty associated with the CSM will occur, while supporting continued progress toward site cleanup and closure through remedy optimization and evaluation. ASM has the potential to expedite cleanup for the Central Plateau area at Hanford through a planned and systematic approach for reducing uncertainty with targeted characterization activities, while continuing remediation activities that advance cleanup for key risk-driving contaminants. A core component of cleanup within the Central Plateau is the 200 West Pump-and-Treat (P&T) system. Even with an active P&T remedy, uncertainty exists with respect to plume distributions, total mass in the aquifer, and currently known continuing sources. Additional uncertainty is associated with multiple contaminant source locations in the vadose zone, which have the potential to create new groundwater plumes in the absence of any source control measures, although not all contaminant fluxes to groundwater will result in contaminant concentrations above cleanup levels. Collectively, these uncertainties need to be addressed in the CSM to support effective and efficient site progress toward cleanup goal(s). Other nontechnical factors that may warrant an ASM approach at the Hanford Central Plateau are associated with the formation of operable units (OUs) used to manage cleanup. With the exception of the 200-ZP-1 OU, the three remaining groundwater OUs only have interim action records of decision. Nine vadose zone source area OUs are also in the early stages of the remedial investigation and feasibility study process, with pending characterization and technology identification activities. A set of proposed site objectives for the Central Plateau are provided in this document as an initial consideration/example and basis for discussion for ASM implementation. These example site objectives were selected with the goal of maintaining protectiveness at the Columbia River through confinement of contaminant plumes within an administratively controlled area below existing surface waste sites and waste disposal facilities. Although site decision makers and regulators need to provide concurrence, these site objectives are used in this document to describe the elements of an ASM approach, including selection of interim objectives and a long-term adaptive management plan. Interim objectives are also defined to yield measurable incremental progress toward the overall site goals. This document identifies initial technical considerations for developing an ASM framework for the Central Plateau cleanup decisions. These considerations are intended to facilitate more specific decisions, such as objectives, near- and long-term actions, and performance metrics, to develop an overall approach that maintains protectiveness but recognizes the uncertainty, long timeframe, and technical challenges that need to be considered in selecting, implementing, and managing remediation at the Hanford Central Plateau.

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

Closure Report for Corrective Action Unit 578: Miscellaneous Inactive Sites, Nevada National Security Site, Nevada

This closure report (CR) presents information supporting the closure of Corrective Action Unit (CAU) 578: Miscellaneous Inactive Sites, Nevada National Security Site, Nevada. The purpose of this CR is to provide justification and documentation supporting the recommendation that no further corrective action is needed for CAU 578 based on the implementation of the corrective actions listed in Table ES-1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Safety in Artificial Intelligence: Challenges and Opportunities for the U.S. National Labs and Beyond

This report discusses the importance of the critical and underexplored topic of artificial intelligence (AI) safety, as highlighted during the “Strategy Alignment on AI Safety” workshop convened at Lawrence Livermore National Laboratory (LLNL) in April 2024. Through a summary of keynote talks, panel discussions, and breakout sessions, world-leading AI safety experts from academic, industry, national labs, and government agencies clearly agree on the need for and importance of large-scale investments for research and capabilities in AI safety. With the field innovating at unprecedented rates, there is increasing urgency to develop novel evaluation methodologies that allow full considerations of risks/threats of AI technologies in different domains. Quantitative metrics and effective methodologies that can evaluate and audit the “safeness” of how a given AI technology is trained, deployed, or regulated are, at best, nascent for certain scenarios or, more commonly, nonexistent. This maturation gap presents the possibility of serious threats to national security, and further inaction may have serious consequences. Additionally, the gap between the public’s and research community’s perceptions of AI risks/rewards is significant. While numerous voices from the AI community have expressed concern that the risks could be so high that future AI systems could inflict extinction-level damage to humanity if deployed incorrectly, the public largely is aware only of risk in low-impact scenarios. This discrepancy highlights the crucial need for researchers to articulate to governmental bodies what, why, and when various AI risks matter as part of motivating funding requests. Thus, the call to action for this community is to pursue AI safety as a “Big Science” project on a scale comparable to the Manhattan Project. High risks and high payoffs are on the table, but safe AI is a fast-moving target, and large-scale investments are needed to guide development of this technology in a responsible way. We highlight the need for a multilayered solution combining the development of new methods and algorithmic approaches to mitigate threats with an active participation of the government(s) in setting high industry standards and regulations based on state-of-the-art technology. The U.S. Department of Energy (DOE) national laboratories have served as leading institutions for scientific innovation in the U.S. for more than 70 years. Drawing on their expertise in the AI community and their history of safeguarding critical and sensitive information, and as we look to the future, national labs are the best choice for evaluating and safeguarding AI technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Minding the Gaps

Increasingly, researchers share climate information as narratives to support decision-making and public action. In these contexts, however, scientists remain the focal storytellers. This article offers our methodology for researchers and communities to share narratives with each other and then to engage in collaborative storytelling. At the center of this work is how the humanities embrace the importance of narratives having gaps—narrative lacunae into which individuals can insert their experiences, needs, and values. Our storytelling- and gaps-based methodology allows communities and researchers to enter and transform each other’s stories. We offer a simulation model that fosters collaborative storytelling and give examples from the storytelling and social-environmental action projects that have emerged over three years of partnership with communities and university students.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Equity and modeling in sustainability science: Examples and opportunities throughout the process

Equity is core to sustainability, but current interventions to enhance sustainability often fall short in adequately addressing this linkage. Models are important tools for informing action, and their development and use present opportunities to center equity in process and outcomes. This Perspective highlights progress in integrating equity into systems modeling in sustainability science, as well as key challenges, tensions, and future directions. We present a conceptual framework for equity in systems modeling, focused on its distributional, procedural, and recognitional dimensions. We discuss examples of how modelers engage with these different dimensions throughout the modeling process and from across a range of modeling approaches and topics, including water resources, energy systems, air quality, and conservation. Synthesizing across these examples, we identify significant advances in enhancing procedural and recognitional equity by reframing models as tools to explore pluralism in worldviews and knowledge systems; enabling models to better represent distributional inequity through new computational techniques and data sources; investigating the dynamics that can drive inequities by linking different modeling approaches; and developing more nuanced metrics for assessing equity outcomes. We also identify important future directions, such as an increased focus on using models to identify pathways to transform underlying conditions that lead to inequities and move toward desired futures. By looking at examples across the diverse fields within sustainability science, we argue that there are valuable opportunities for mutual learning on how to use models more effectively as tools to support sustainable and equitable futures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Groundwater Flow and Contaminant Transport Model of Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (Rev. 1)

This document presents the groundwater flow and transport models along with simulation forecasts needed for the purpose of developing the ensemble of contaminant boundaries (CBs) for the Central and Western Pahute Mesa (PM) corrective action units (CAUs) 101 and 102. The PM CAUs are areas of the Nevada National Security Site (NNSS) that were historically used for underground nuclear testing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Data Cards for Standardized Metadata Across DOE-Aligned Data Initiatives: Toward Transparent, Interoperable, and Governed Dataset Documentation

As data-intensive research, advanced computing, and artificial intelligence become increasingly central to scientific and operational workflows, the need for consistent, transparent, and machine-actionable documentation has grown correspondingly. Multiple DOE-aligned communities—including Office of Science, Genesis Mission, American Science Cloud (AmSC), National Nuclear Security Administration (NNSA) stewardship and governance, and related cross-laboratory collaborations—have independently developed metadata practices to support discovery, access, reuse, repository deposit, and compliance.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

HL-LHC Computing Review Stage 2, Common Software Projects: Data Science Tools for Analysis

This paper was prepared by the HEP Software Foundation (HSF) PyHEP Working Group as input to the second phase of the LHCC review of High-Luminosity LHC (HL-LHC) computing, which took place in November, 2021. It describes the adoption of Python and data science tools in HEP, discusses the likelihood of future scenarios, and recommendations for action by the HEP community.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A numerical approach for detecting switch-like bistability in mass action chemical reaction networks with conservation laws

Theoretical analysis of signaling pathways can provide a substantial amount of insight into their function. One particular area of research considers signaling pathways capable of assuming two or more stable states given the same amount of signaling ligand. This phenomenon of bistability can give rise to switch-like behavior, a mechanism that governs cellular decision making. Investigation of whether or not a signaling pathway can confer bistability and switch-like behavior, without knowledge of specific kinetic rate constant values, is a mathematically challenging problem. Recently a technique based on optimization has been introduced, which is capable of finding example parameter values that confer switch-like behavior for a given pathway. Although this approach has made it possible to analyze moderately sized pathways, it is limited to reaction networks that presume a uniterminal structure. It is this limited structure we address by developing a general technique that applies to any mass action reaction network with conservation laws. In this paper we developed a generalized method for detecting switch-like bistable behavior in any mass action reaction network with conservation laws. The method involves (1) construction of a constrained optimization problem using the determinant of the Jacobian of the underlying rate equations, (2) minimization of the objective function to search for conditions resulting in a zero eigenvalue, (3) computation of a confidence level that describes if the global minimum has been found and (4) evaluation of optimization values, using either numerical continuation or directly simulating the ODE system, to verify that a bistability region exists. The generalized method has been tested on three motifs known to be capable of bistability. We have developed a variation of an optimization-based method for the discovery of bistability, which is not limited to uniterminal chemical reaction networks. Successful completion of the method provides an S-shaped bifurcation diagram, which indicates that the network acts as a bistable switch for the given optimization parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗