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DOE OSTI2023

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

Abstract This Review addresses the use of X‐ray and neutron scattering as well as X‐ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub‐Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal‐organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small‐ and wide‐angle X‐ray or neutron scattering), 2) PDF (pair‐distribution function analysis of X‐ray total scattering), and 3) XANES and EXAFS (X‐ray absorption near‐edge structure and extended X‐ray absorption fine structure, respectively). While the scattering techniques provide structural information, X‐ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

Yin, Jia‐Fu↗

DOE OSTI2023

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

This Review addresses the use of X-ray and neutron scattering as well as X-ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub-Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal-organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small- and wide-angle X-ray or neutron scattering), 2) PDF (pair-distribution function analysis of X-ray total scattering), and 3) XANES and EXAFS (X-ray absorption near-edge structure and extended X-ray absorption fine structure, respectively). While the scattering techniques provide structural information, X-ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

SCOS 2: An object oriented software development approach

The Spacecraft Control and Operations System 2 (SCOS 2), is intended to provide the generic mission control system infrastructure for future ESA missions. It represents a bold step forward in order to take advantage of state-of-the-art technology and current practices in the area of software engineering. Key features include: (1) use of object oriented analysis and design techniques; (2) use of UNIX, C++ and a distributed architecture as the enabling implementation technology; (3) goal of re-use for development, maintenance and mission specific software implementation; and (4) introduction of the concept of a spacecraft control model. This paper touches upon some of the traditional beliefs surrounding Object Oriented development and describes their relevance to SCOS 2. It gives rationale for why particular approaches were adopted and others not, and describes the impact of these decisions. The development approach followed is discussed, highlighting the evolutionary nature of the overall process and the iterative nature of the various tasks carried out. The emphasis of this paper is on the process of the development with the following being covered: (1) the three phases of the SCOS 2 project - prototyping & analysis, design & implementation and configuration / delivery of mission specific systems; (2) the close cooperation and continual interaction with the users during the development; (3) the management approach - the split between client staff, industry and some of the required project management activities; (4) the lifecycle adopted being an enhancement of the ESA PSS-05 standard with SCOS 2 specific activities and approaches defined; and (5) an examination of some of the difficulties encountered and the solutions adopted. Finally, the lessons learned from the SCOS 2 experience are highlighted, identifying those issues to be used as feedback into future developments of this nature. This paper does not intend to describe the finished product and its operation, but focusing on the journey to arrive there, concentrating therefore on the process and not the products of the SCOS 2 software development.

Symonds, Martin↗

DOE OSTI2026

SetGo: Metadata Readiness for Scientific AI Datasets

Scientific datasets intended for AI use require both computational readiness for model training and metadata readiness for discovery, sharing, and reuse. The Readiness Engine for Data Integration (REDI) addresses computational readiness, but no corresponding tool evaluates whether a dataset’s metadata are sufficiently complete, governed, and standards-compliant for publication and agent-based consumption. Existing FAIR assessors operate only on published repository records, and no single system covers FAIR compliance, licensing, provenance, governance, reproducibility, and catalog readiness together. We present SetGo, an open-source Python toolkit that assesses and repairs metadata readiness across these six dimensions before a dataset is published or archived. Applied to four scientific corpora, SetGo surfaces deficiencies that general-purpose tools do not detect: ERA5 climate metadata scores 4% on ACDD 1.3 compliance; materials datasets fail OPTIMADE species-definition requirements; and PDB-derived proteomics data carries licensing terms incompatible with standard SPDX identifiers. Guided enrichment raises overall FAIR scores from 52–57% to 81–91%, and a single setgo publish command pushes to Hugging Face Hub, CKAN, or OpenMetadata with ML Commons Croissant 1.0 metadata sidecars. To support interactive and automated workflows, SetGo integrates with coding agents powered by large language models (LLMs) through a /setgo skill that enables natural-language execution of the full assess–enrich–publish loop, with user involvement limited to supplying missing metadata values.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗

NASA NTRS2010

Integration of Apollo Lunar Sample Data into Google Moon

The Google Moon Apollo Lunar Sample Data Integration project is a continuation of the Apollo 15 Google Moon Add-On project, which provides a scientific and educational tool for the study of the Moon and its geologic features. The main goal of this project is to provide a user-friendly interface for an interactive and educational outreach and learning tool for the Apollo missions. Specifically, this project?s focus is the dissemination of information about the lunar samples collected during the Apollo missions by providing any additional information needed to enhance the Apollo mission data on Google Moon. Apollo missions 15 and 16 were chosen to be completed first due to the availability of digitized lunar sample photographs and the amount of media associated with these missions. The user will be able to learn about the lunar samples collected in these Apollo missions, as well as see videos, pictures, and 360 degree panoramas of the lunar surface depicting the lunar samples in their natural state, following collection and during processing at NASA. Once completed, these interactive data layers will be submitted for inclusion into the Apollo 15 and 16 missions on Google Moon.

Dawson, Melissa D.↗

NASA NTRS1991

Distributed scheduling with COMPASS

COMPASS (COMPuter Aided Scheduling System) is a sophisticated, interactive scheduling tool used within NASA. Like most existing tools, however, COMPASS is a single-user application. There is a large class of scheduling problems which may be better solved by allowing several people at various locations to build separate schedules with shared resources. DISCORS (DIStributed COmputer Resource Scheduling) is a set of services which support a distributed version of COMPASS. This architecture naturally accommodates the integration of user-defined resource models without modifying COMPASS. DISCORS services include the ability to establish and manage communications, to code messages in efficient formats, to provide fault detection and recovery, and to configure schedulers across a network. In its present form, DISCORS effectively supports distributed COMPASS, but fails to run fast and to guarantee efficient schedules. Further enhancements may allow several users to simultaneously and interactively work together to create complex schedules while COMPASS detects and coordinates the resolution of conflicting requests.

Rufat-Latre, Jorge↗

DOE OSTI2025

Simulations of neutron unbound physics for Geant4

The study of neutron unbound systems via the invariant mass technique is the primary focus of the MoNA Collaboration, which built and operates the Modular Neutron Array (MoNA) and the Large multi-Institutional Scintillator Array (LISA) at FRIB. Advancements in nuclear structure from theory and experiment along the neutron dripline have presented opportunities to understand the nature of unbound systems in higher mass nuclei. The GEometry ANd Tracking (Geant4) platform has been used in high-energy and nuclear physics to simulate particle interactions with as much detail as the user desires. Geant4 currently does not have a physics class to simulate neutron unbound systems. Given the advancement of accelerator facilities and active searches along the neutron dripline, detailed simulations to study the breakup of neutron unbound systems, are necessary. Furthermore, the implementation of the breakup of neutron unbound systems in Geant4 will be presented.

Neutron dripline↗

DOE OSTI2025

US Hydropower & Environmental Mitigations: A 1998-2023 inventory of mitigation measures inside licensing documents

Federal Energy Regulatory Commission (FERC) license documents mandate environmental mitigation requirements to reduce potential environmental damage caused by non-federal hydropower facilities. This StoryMap showcases a dataset that leveraged Natural Language Processing (NLP) to inventory environmental mitigations from 465 FERC licenses that were issued from 1998-2023 (Ruggles et al, 2025). Users can explore trends in mitigation requirements over time and space with interactive maps and are presented with a demonstration use case.

Ruggles, Thomas A. [Oak Ridge National Laboratory ↗

NASA NTRS1999

Digital Earth Initiative: A Joint Interagency Program

The Digital Earth is a virtual representation of our planet that enables a person to explore and interact with the vast amounts of natural and cultural information gathered about the Earth. The Digital Earth comprises data interfaces and standards enabling access to geo-referenced data from remote sensing, cartographic, demographic, medical, and other sources to respond to questions posed by the user. In a recent address at the California Science Center in Los Angeles, Vice President Al Gore articulated a Digital Earth Vision. That vision spoke to developing a multi-resolution, three-dimensional representation of the planet, into which we can roam and zoom into vast quantities of embedded geo-referenced data. The vision was not limited to moving through space but also allowing travel over a time-line, which can be set for days, years, centuries, or even geological epochs. As prototypes become available, it would also be possible to interact with the Digital Earth in multiple places around the country with access to high-speed networks and at a more limited level of access over the Internet. NASA was asked by the Vice President to lead an interagency initiative that would take steps to bring this vision to the public. This talk describes the start-up and plans of the Digital Earth Interagency Working Group in the formulation of its charter, an architecture reference model for Digital Earth, public/private partnerships, cooperative agreement notices, Digital Earth prototypes, and testbeds. Animations employing technologies for virtual roaming and zooming through multi-resolution satellite data set as prototype systems will be presented along with examples of potential user scenarios. Plans for engaging academia and industry in implementing the Digital Earth initiative will be discussed.

Halem, Milton↗

NASA NTRSDate not supplied

FRET Tutorial

In this tutorial, we present the FRET tool for writing, understanding, formalizing and analyzing requirements. In practice, requirements are typically written in natural language, which is ambiguous and consequently not amenable to formal analysis. Since formal, mathematical notations are unintuitive, requirements in FRET are entered in a restricted, natural language, called FRETish with precise unambiguous meaning. This tutorial explains how requirements can be captured in FRETish and subsequently formalized in temporal logics and in the synchronous data flow language Lustre. We show, through multiple examples, how FRET assists users in understanding FRETish requirements and clarifying subtle semantic issues through English and diagrammatic explanations as well as interactive simulation. FInally, this tutorial describes how FRET can be used to perform realizability checking for identifying conflicting requirements and the connection of FRET with (1) the CoCoSim automated analysis tool for the verification of Simulink and Stateflow models, and (2) the Copilot runtime monitoring tool for the analysis of C programs.

FRET↗

NASA NTRS1991

A decade of telerobotics in rehabilitation: Demonstrated utility blocked by the high cost of manipulation and the complexity of the user interface

The Stanford/VA Interactive Robotics Laboratory set out in 1978 to test the hypothesis that industrial robotics technology could be applied to serve the manipulation needs of severely impaired individuals. Five generations of hardware, three generations of system software, and over 125 experimental subjects later, we believe that genuine utility is achievable. The experience includes development of over 65 task applications using voiced command, joystick control, natural language command and 3D object designation technology. A brief foray into virtual environments, using flight simulator technology, was instructive. If reality and virtuality come for comparable prices, you cannot beat reality. A detailed review of assistive robot anatomy and the performance specifications needed to achieve cost/beneficial utility will be used to support discussion of the future of rehabilitation telerobotics. Poised on the threshold of commercial viability, but constrained by the high cost of technically adequate manipulators, this worthy application domain flounders temporarily. In the long run, it will be the user interface that governs utility.

Leifer, Larry↗

DOE OSTI2026

ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗

DOE OSTI2025

Grain2Mesh: Mesh Generation for Grain-Scale Nonlinear Elasticity Modeling

The nonlinear hysteretic behavior of rocks under cyclic loading is a crucial area of study in geomechanics. The macroscopic response of a variety of materials has been found to be contingent upon the behavior of the micro-scale structure. This project aims to develop a functional and maintainable software package for generating a multi-phase numerical mesh and accompanying simulation files for finite element modeling used in computational mechanics solvers. Meshes generated from images often lack key preprocessing that reduces noise and prevents mesh element distortion that can increase computational cost. By incorporating user feedback throughout, grain2mesh ensures a high-fidelity mesh that can be used to model grain-scale interactions such as shearing, crack propagation, and interfacial material contrast. Scientific applications of this software include material fracturing, stress-strain analysis for natural and engineered materials, and nonlinear meso-scale analysis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Advancing uncertainty characterization for understanding projected water scarcity in multi-sector, multi-actor river basins across scales.

Invited Talk at AGU Fall Meeting 2023 Modeling how human institutions and infrastructure interact with the water cycle is essential to better understand the vulnerability, and resilience of water resources systems from the local to the global scale. This is especially true when investigating multi-sector, multi-actor responses to the effects of long-term changes and short-term shocks. It is also well recognized that uncertainty present throughout the modeling cycle (e.g., in data, functional relations, and model coupling approaches) limits our ability to trace the interactive dynamics of human-water systems, as well as to quantify their implications for management and planning. Systems with large numbers of diverse stakeholders further compound this challenge, as uncertain drivers and complex dynamics might have very disparate effects on water users. The work presented is conducted through the Integrated Multisector Multiscale Modeling (IM3) Science Focus Area, which explores how human and natural systems co-evolve in response to change. Through this multi-year effort, we have developed exploratory modeling methods to better characterize how the uncertain human and natural drivers of water scarcity yield consequential vulnerabilities in institutionally complex, multi-sectoral systems. This talk will specifically present on a series of uncertainty characterization experiments performed in the Upper Colorado River Basin, a sub-basin of the Colorado with thousands of water users. These complementary and systematic experiments are aimed at understanding: How are various uncertain stressors (e.g., climate change, demand growth) affecting the diverse water users of this basin in terms of water shortage? What are the key drivers of this shortage for each user? Methods and results from this work are used to address additional questions on the ability of adaptation to modulate the effects of these uncertain drivers, and on their compounding effects across spatial scales and through sectoral interactions.

Hadjimichael, Antonia↗

DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗

NASA NTRS2003

A Voice and Mouse Input Interface for 3D Virtual Environments

There have been many successful stories on how 3D input devices can be fully integrated into an immersive virtual environment. Electromagnetic trackers, optical trackers, gloves, and flying mice are just some of these input devices. Though we can use existing 3D input devices that are commonly used for VR applications, there are several factors that prevent us from choosing these input devices for our applications. One main factor is that most of these tracking devices are not suitable for prolonged use due to human fatigue associated with using them. A second factor is that many of them would occupy additional office space. Another factor is that many of the 3D input devices are expensive due to the unusual hardware that are required. For our VR applications, we want a user interface that would work naturally with standard equipment. In this paper, we demonstrate applications or our proposed muitimodal interface using a 3D dome display. We also show that effective data analysis can be achieved while the scientists view their data rendered inside the dome display and perform user interactions simply using the mouse and voice input. Though the sphere coordinate grid seems to be ideal for interaction using a 3D dome display, we can also use other non-spherical grids as well.

Kao, David L.↗

NASA NTRSDate not supplied

Capturing and Analyzing Requirements with FRET

FRET is an open source tool, developed at NASA Ames, for writing, understanding, formalizing, and analyzing requirements. In practice, requirements are typically written in natural language, which is ambiguous and consequently not amenable to formal analysis. Since formal, mathematical notations are unintuitive, requirements in FRET are entered in a restricted, natural language, called FRETish with precise unambiguous meaning. FRET helps users write FRETish requirements both by providing grammar information and examples during editing, but also through English and diagrammatic explanations to clarify subtle semantic issues. For each requirement, FRET automatically produces formalizations and supports interactive simulation of produced formalizations to ensure that they capture user intentions. Through its analysis portal, FRET connects to analysis tools by exporting verification code. Currently FRET connects to (1) the CoCoSim automated analysis tool for the verification of Simulink and Stateflow models, and (2) the Copilot runtime monitoring tool for the analysis of C programs. FRET also supports the consistency/realizability analysis of requirements for identifying conflicting requirements. In this tutorial, we introduce FRET and learn to speak and analyze FRETish through several examples.

FRET↗

DOE OSTI2023

Hydropower Potential at Non-Powered Dams: A Multi-Criteria Decision Analysis Tool based on Grid, Community, Industry, and Environmental Impacts

Non-powered dams (NPDs) are dams that do not include hydraulic turbine (hydropower) equipment. Currently, there are more than 80,000 such dams in the United States, which provide a variety of non-energy benefits, including flood control, water supply, navigation, and recreation. Approximately 500 of these NPDs are identified as having the potential to add hydropower generation (totaling up to a capacity of more than 8200 MW). A large share of investment costs and environmental impacts of dam construction have already been incurred at these NPDs. Hence, adding power to the existing dam structure is hypothesized to be achieved at a lower cost, with less risk, and a shorter timeframe than the development required for new dam construction. The abundance of NPDs, the associated environmental favorability, and cost advantages, combined with the reliability, predictability, and dispatchability of hydropower, make NPDs a strong candidate in the nation’s renewable energy portfolio. To assess the NPD to hydropower conversion potential, in this study, we developed a GIS-based multi-criterial decision analysis tool, which allows users to rank these NPDs based on the grid, community, industry, and environmental impacts (i.e., GCIE impacts). This web-based interactive tool (developed using open-source Python and JavaScript) lets the user choose from a wide range of features to define each of the GCIE impact scores through a user-friendly graphical user interface. These features are related to dam operation, hydropower generation opportunity, power market economy, social vulnerability and risk, proximity to critical infrastructure and energy generating facilities, environmental concerns (air, water, and critical habitat), and exposure to natural hazards. The overall priority score of NPDs is calculated based on user-defined weights for each of the GCIE impact scores. Besides ranking NPDs, the tool can also be used to estimate the energy-storage feasibility (battery, hydrogen, and pump-storage hydropower) at each of the potential sites.

13 HYDRO ENERGY↗