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DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

NASA/NBS (National Aeronautics and Space Administration/National Bureau of Standards) standard reference model for telerobot control system architecture (NASREM)

The document describes the NASA Standard Reference Model (NASREM) Architecture for the Space Station Telerobot Control System. It defines the functional requirements and high level specifications of the control system for the NASA space Station document for the functional specification, and a guideline for the development of the control system architecture, of the 10C Flight Telerobot Servicer. The NASREM telerobot control system architecture defines a set of standard modules and interfaces which facilitates software design, development, validation, and test, and make possible the integration of telerobotics software from a wide variety of sources. Standard interfaces also provide the software hooks necessary to incrementally upgrade future Flight Telerobot Systems as new capabilities develop in computer science, robotics, and autonomous system control.

Albus, James S.↗

NASA NTRS1995

Estimating Slopes In Images Of Terrain By Use Of BRDF

Proposed method of estimating slopes of terrain features based on use of bidirectional reflectivity distribution function (BRDF) in analyzing aerial photographs, satellite video images, or other images produced by remote sensors. Estimated slopes integrated along horizontal coordinates to obtain estimated heights; generating three-dimensional terrain maps. Method does not require coregistration of terrain features in pairs of images acquired from slightly different perspectives nor requires Sun or other source of illumination to be low in sky over terrain of interest. On contrary, best when Sun is high. Works at almost all combinations of illumination and viewing angles.

Scholl, Marija S.↗

NASA NTRS2017

OpenSatKit Enables Quick Startup for CubeSat Missions

The software required to develop, integrate, and operate a spacecraft is substantial regardless of whether its a large or small satellite. Even getting started can be a monumental task. To solve this problem, NASAs Core Flight System (cFS), NASA's 42 spacecraft dynamics simulator, and Ball Aerospaces COSMOS ground system have been integrated together into a kit called OpenSatKit that provides a complete and open source software solution for starting a new satellite mission. Users can have a working system with flight software, dynamics simulation, and a ground command and control system up and running within hours.Every satellite mission requires three primary categories of software to function. The first is Flight Software (FSW) which provides the onboard control of the satellites and its payload(s). NASA's cFS provides a great platform for developing this software. Second, while developing a satellite on earth, it is necessary to simulate the satellites orbit, attitude, and actuators, to ensure that the systems that control these aspects will work correctly in the real environment. NASAs 42 simulator provides these functionalities. Finally, the ground has to be able to communicate with the satellite, monitor its performance and health, and display its data. Additionally, test scripts have to be written to verify the system on the ground. Ball Aerospace's COSMOS command and control system provides this functionality. Once the OpenSatKit is up and running, the next step is to customize the platform and get it running on the end target. Starting from a fully working system makes porting the cFS from Linux to a users platform much easier. An example Raspberry Pi target is included in the kit so users can gain experience working with a low cost hardware target. All users can benefit from OpenSatKit but the greatest impact and benefits will be to SmallSat missions with constrained budgets and small software teams. This paper describes OpenSatKits system design, the steps necessary to run the system to target the Raspberry Pi, and future plans. OpenSatKit is a free fully functional spacecraft software system that we hope will greatly benefit the SmallSat community.

Software↗

NASA NTRS2018

Verification of an Icosahedral Grid for Strategic Center for Networking, Communications, and Integration User Interface Spatial Capabilities

Spatial communication analysis tools are incredibly useful resources to have when planning a space mission. Every single mission that leaves Earth needs a way to get its data back down and every mission's requirements on how that will get accomplished is different. Being able to analyze how existing assets can provide services independent of a specific mission can be key in that process. Most current commercial software packages contain spatial analysis capabilities but go about the analysis in a way that is not the most efficient and can skew the results provided. NASA's Space Communication and Navigation (SCaN) Center for Engineering Networks, Integration, and Communications (SCENIC) seeks to solve this problem and provide analysis capabilities using both internally developed and open-source software. This allows incredible flexibility, customization and hugely reduces licensing costs. Using MATLAB® and Orbit Determination Toolbox created by Goddard Space Flight Center (GSFC), SCENIC is able to perform many node-based functions currently. Analysis utilizing the spatial tools in SCENIC allows a meaningful analysis of the capability of communication network assets in a way not seen in current commercial software packages. This paper discusses the verification activities associated with generating the spatial grid point definition utilized in these analysis capabilities, within the SCENIC user interface (UI).

Jasper, Lindsey A.↗

NASA NTRSDate not supplied

TPSAS-NF1676L-16833-DND

Semantic Infrastructure is central to realizing the first goal of the ASDC's Strategic Plan: expanding the ASDC's customer base by improving access to ASDC data. ASDC data comprises a widely heterogeneous set of complex products which presents two significant challenges in data access: Helping customers discover, among many available options, the most suitable data products for their purpose; and Guiding customers to easily and appropriately use products. Data products differ significantly in terms of how the data was collected and processed, even with similar subject matter. Understanding differences is critical to using data effectively. To reach a broader customer range, the ASDC must provide prospective users with enough information to quickly and meaningfully compare and evaluate data products. Data formats and structures also differ among products. Applications displaying and analyzing data need access to federated and semantically disambiguated data. Semantic technologies offer functionality for addressing this issue. Ontologies can provide robust, stable domain models serving as common schema for discovering, evaluating, comparing, and integrating data from disparate products. Reasoning engines and triple stores can leverage ontologies to support intelligent search applications allowing users to discover, query, retrieve, and easily reformat data from a broad spectrum of sources.

Beth Huffer↗

DOE OSTI2024

IBR Digital Supply Chain Gap Analysis and Recommendations

The adoption of clean energy technologies, including solar photovoltaics, continues to introduce non-traditional stakeholders to the operations and planning of the electric system. Stakeholders such as manufacturers, vendors, owners, aggregators, and others are enabling the adoption, integration, and optimum operations of solar technologies at accelerated rates. Inverters form the foundation of many digitally controlled energy sources for clean energy technologies, including Solar, Battery Energy Storage Systems, Hybrid Systems, and Hydrogen Fuel Cells. Their supply chain is complex, a series of microchips, electronic switches and other components making up its primary functions. The complexity of this space and the growing digitization associated with these components can create supply chain cyber risks. One measure to mitigate cybersecurity attacks is proper digital supply chain security. The U.S. Department of Energy (DOE) Solar Energy Technologies Office (SETO), in partnership with the Cybersecurity, Energy, Security, and Emergency Response (CESER) office, is hosting a workshop to bring together solar vendors and services providers to discuss digital supply chain security for solar systems and challenges and opportunities in the transitioning to a fully domestic supply chain for solar energy in the U.S. This workshop will support the Securing Solar for the Grid (S2G) and Energy Cyber Sense program activities. During the workshop, industry experts and researchers from DOE National Laboratories will discuss the current solar supply chain landscape and the transition to domestic manufacturing of solar components in the U.S. Tools and techniques to better manage and secure the digital supply chain of solar devices and systems will be discussed.

cybersecurity↗

NASA NTRS2021

VESIcal Part I: An open-source thermodynamic model engine for mixed volatile (H2O-CO2) solubility in silicate melts

Thermodynamics has been fundamental to the interpretation of geologic data and modeling of geologic systems for decades. However, more recent advancements in computational capabilities and a marked increase in researchers’ accessibility to computing tools has outpaced the functionality and extensibility of currently available modeling tools. Here we present VESIcal (Volatile Equilibria and Saturation Identification calculator): the first comprehensive modeling tool for H 2 O, CO 2 , and mixed (H 2 O-CO 2 ) solubility in silicate melts that: a) allows users access to seven commonly used models, plus easy inter-comparison between models; b) provides universal functionality for all models (e.g., functions for calculating saturation pressures, degassing paths, etc.); c) can process large datasets (1,000’s of samples) automatically; d) can output computed data into an excel spreadsheet for simple post-modeling analysis; e) integrates advanced plotting capabilities directly within the tool; and f) provides all of these within the framework of a python library, making the tool extensible by the user and allowing any of the model functions to be incorporated into any other code capable of calling python. The tool is presented within this manuscript, which is a Jupyter notebook containing worked examples accessible to python users with a range of skill levels. The basic functions of VESIcal can also be access via a web app (https://vesical.anvil.app). The VESIcal python library is open-source and available for download at https://github.com/kaylai/VESIcal.

K. Iacovino↗

DOE OSTI2024

Fail-Safe Logic Design Strategies Within Modern FPGA Architectures

Fail-safe computing refers to computing systems that revert to a non-operational safe state when a fault occurs. In this paper, we investigate a circuit level technique as mitigation for single event upsets (SEUs) and fault injection attacks on field programmable gate arrays (FPGAs), and analyze the effectiveness of the technique as a fail-safe monitor for an encryption algorithm. The propagation of fault effects through FPGA primitives including lookup tables (LUTs) and programmable interconnect points (PIPs) is assessed within an FPGA architecture created using an open source tool, and validated using fault injection experiments on an FPGA. The analysis reveals additional vulnerabilities exist within reconfigurable architectures over those in equivalent fail-safe application specific integrated circuit (ASIC), thus requiring a more elaborate network of redundant circuits and checking logic. The configuration memory bits (CMBs), which configure routing and designate logic functions within the LUTs of the FPGA, add complexity to fail-safe design strategies by introducing additional fault conditions and fault propagation paths. A resource-efficient fail-safe circuit design technique called DEsign for Fail-safe in reCONfigurable systems (DEFCON) is proposed. The benefits and limitations associated with DEFCON are described in the context of fault injection experiments carried out as simulations and in FPGA hardware.

Bhakta, Priya A. [Univ. of New Mexico, Albuquerque↗

DOE OSTI2019

SDN-NGenIA, a Software Defined Next Generation Integrated Architecture for HEP and Data Intensive Science

This project aims to enable the LHC and other leading programs in high energy physics and other global science domains funded by the DOE to operate with a new level of efficiency and control, through the development of a Next Generation Integrated Architecture (NGenIA) based on intelligent software defined network (SDN)-driven network systems coupled to high throughput applications. While the initial focus is on the challenging LHC use case, the systems and products being developed are general, and apply to many fields of data intensive science ranging from astrophysical sky surveys to bioinformatics and earth observation, as well as other organizations facing the challenges of extracting knowledge from distributed multi-petabyte data stores. A central concept in this development program is a new paradigm ‘consistent network operations’ among widely distributed computing and storage facilities, where stable high throughput flows, at set rates, cross load-balanced network paths, up to flexible high water marks that are adjusted in real time to accommodate other network traffic. The large smooth flows are launched and managed by SDN services that act in concert with the experiments’ site-resident data distribution and management systems, to meet the expanding needs of the science programs. The technical goals include the construction of autonomous, intelligent site-resident services that interact dynamically with network-resident services, and with the science programs’ principal data distribution and management tools, to request or command network resources in support of high throughput petascale to exascale workflow Specific work items include: 1. Developing compact Data Transfer Nodes (DTNs) with auto-tuning functions that support data transfer rates in the 100 Gbps to the 1 Tbps range when used with high throughput data transfer applications 2. Deep site orchestration among virtualized clusters, storage subsystems and subnets to successfully coschedule CPU, storage and network resources 3. Science-program designed site architectures, operational modes, and policy and resource usage priorities, adjudicated across multiple network domains and virtual organizations, using the orchestration functions and methods 4. Seamlessly extending end-to-end operation across both extra-site and intra-site boundaries through the use of Open vSwitch (OVS), FireQoS + next generation Science DMZs 5. Novel methods of system integration that enable granular control of extreme scale long distance transfers through flow matching of scattered source-destination address pairs to multi-domain dynamic circuits 6. Funneling massive sets of streams to DTNs at the site edge hosting petascale buffer pools configured for flows of 100 Gbps and up, exploiting state of the art data transfers 7. Adaptive scheduling based on pervasive end-to-end monitoring, including DTN or compute-node resident agents providing comprehensive end-system profiling 8. Developing unsupervised and supervised machine learning and modeling methods to optimize the workflow involving terabyte to multi-petabyte datasets.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Enhanced Depolarized Electro-Membrane System (EDEMS) for Direct Capture of Carbon Dioxide from Ambient Air (Final Report)

The goal of this final project report is to summarize the work conducted on project DE-FE0031962. In accordance with the Statement of Project Objectives (SOPO), the University of Kentucky Center for Applied Energy Research (UK CAER) (Recipient) developed an intensified process to capture CO2 from ambient conditions (400 ppm CO2). The process combines low-temperature solvent-aided membrane capture with electrochemically-mediated solvent regeneration to simultaneously capture ambient CO2 while regenerating the solvent. The technology employs only two primary units (regenerator and absorber/contactor) while generating high purity hydrogen as a co-product that can be sold, used for energy storage, or cost-saving depolarization of the direct air capture (DAC) system during the grid peak demand, allowing for flexible operation. When depolarization is employed, the operating voltage is reduced by more than 1 V. Since the technology is powered directly by DC electricity, it can seamlessly tie in with power sources like solar cells without the need for AC/DC converters, therefore allowing for a remote operation to further mitigate greenhouse gas generation toward deploying a negative carbon emissions technology that is completely decoupled from the carbon emissions from the power source for the DAC unit. The project results verified that UK CAER’s integrated approach addressed the complexities of incumbent DAC systems by demonstrating at ambient conditions, including (1) low gas-side pressure-drop facile CO2 capture via a membrane contactor with in-situ generated hydroxide as capture solvent, (2) multi-functional electrochemical regenerator for hydroxide regeneration, CO2 concentration and hydrogen production, and (3) depolarization using cathode-produced hydrogen to reduce energy requirement. The EH&S Assessment of the process did not identify any obvious concern for the bench-scale operation and no apparent barriers to implementing UK CAER’s carbon capture and solvent regeneration system at a larger scale.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

A Prototype Software to Demonstrate a Data Catalog for Hanford Environmental Datasets

Ensuring that data on long-term environmental remediation at the Hanford Site is high-quality, traceable, and easily accessible is an ongoing challenge, complicated by decades of data collection, multiple contractors maintaining data sources, and the wide range of data types. A centralized data catalog, known as the Hanford Environmental Information and Data Index (HEIDI), has been under development as part of the Hanford Environmental Data Management (HEDM) program to address these challenges. HEIDI fulfills a critical need to bring together a wide range of data types and sizes from multiple authoritative data sources, while documenting the data pedigree and quality information (i.e., traceable to the data source/originator). This document describes additional development and maturation of the HEIDI prototype. Key accomplishments included deploying the catalog software, Esri Geoportal Server, on a server accessible to Hanford Local Area Network users, conducting cybersecurity evaluations, investigating integrated authentication solutions, and conducting functional testing of the catalog prototype. The server-based deployment enabled targeted feedback, leading to enhancements including improved accessibility features and an expanded metadata schema. Specifications for the server-based deployment of the prototype catalog and the HEIDI metadata schema are provided in this document to support subsequent HEIDI deployment by the U.S. Department of Energy Richland Operations Office.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Enhanced Monte Carlo Simulations for Electron Energy Loss Mitigation in Real-Space Nanoimaging of Thick Biological Samples and Microchips

High-resolution imaging using Transmission Electron Microscopy (TEM) is essential for applications such as grain boundary analysis, microchip defect characterization, and biological imaging. However, TEM images are often compromised by electron energy spread and other factors. In TEM mode, where the objective and projector lenses are positioned downstream of the sample, electron–sample interactions cause energy loss, which adversely impacts image quality and resolution. This study introduces a simulation tool to estimate the electron energy loss spectrum (EELS) as a function of sample thickness, covering electron beam energies from 300 keV to 3 MeV. Leveraging recent advances in MeV-TEM/STEM technology, which includes a state-of-the-art electron source with 2-picometer emittance, an energy spread of 3 × 10 -5 , and optimized beam characteristics, we aim to minimize energy spread. By integrating EELS capabilities into the BNL Monte Carlo (MC) simulation code for thicker samples, we evaluate electron beam parameters to mitigate energy spread resulting from electron–sample interactions. Based on our simulations, we propose an experimental procedure for quantitively distinguishing between elastic and inelastic scattering. The findings will guide the selection of optimal beam settings, thereby enhancing resolution for nanoimaging of thick biological samples and microchips.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Research and development for Onboard Navigation (ONAV) ground based expert/trainer system: ONAV entry expert system code

A complete listing is given of the expert system rules for the Entry phase of the Onboard Navigation (ONAV) Ground Based Expert Trainer System for aircraft/space shuttle navigation. These source listings appear in the same format as utilized and required by the C Language Integrated Production System (CLIPS) expert system shell which is the basis for the ONAV entry system. A schematic overview is given of how the rules are organized. These groups result from a partitioning of the rules according to the overall function which a given set of rules performs. This partitioning was established and maintained according to that established in the knowledge specification document. In addition, four other groups of rules are specified. The four groups (control flow, operator inputs, output management, and data tables) perform functions that affect all the other functional rule groups. As the name implies, control flow ensures that the rule groups are executed in the order required for proper operation; operator input rules control the introduction into the CLIPS fact base of various kinds of data required by the expert system; output management rules control the updating of the ONAV expert system user display screen during execution of the system; and data tables are static information utilized by many different rule sets gathered in one convenient place.

Bochsler, Daniel C.↗

NASA NTRS2007

General Mission Analysis Tool (GMAT) Acceptance Test Plan [Draft]

The information presented in this Acceptance Test Plan document shows the current status of the General Mission Analysis Tool (GMAT). GMAT is a software system developed by NASA Goddard Space Flight Center (GSFC) in collaboration with the private sector. The GMAT development team continuously performs acceptance tests in order to verify that the software continues to operate properly after updates are made. The GMAT Development team consists of NASA/GSFC Code 583 software developers, NASA/GSFC Code 595 analysts, and contractors of varying professions. GMAT was developed to provide a development approach that maintains involvement from the private sector and academia, encourages collaborative funding from multiple government agencies and the private sector, and promotes the transfer of technology from government funded research to the private sector. GMAT contains many capabilities, such as integrated formation flying modeling and MATLAB compatibility. The propagation capabilities in GMAT allow for fully coupled dynamics modeling of multiple spacecraft, in any flight regime. Other capabilities in GMAT inclucle: user definable coordinate systems, 3-D graphics in any coordinate system GMAT can calculate, 2-D plots, branch commands, solvers, optimizers, GMAT functions, planetary ephemeris sources including DE405, DE200, SLP and analytic models, script events, impulsive and finite maneuver models, and many more. GMAT runs on Windows, Mac, and Linux platforms. Both the Graphical User Interface (GUI) and the GMAT engine were built and tested on all of the mentioned platforms. GMAT was designed for intuitive use from both the GUI and with an importable script language similar to that of MATLAB.

Dove, Edwin↗

DOE OSTI2020

An ERCOT test system for market design studies

An open source test system is developed that permits the dynamic modeling of centrally-managed wholesale power markets operating over highvoltage transmission grids. In default mode, the test system models basic operations in the Electric Reliability Council of Texas (ERCOT): namely, centrally-managed day-ahead and real-time markets operating over successive days, with congestion handled by locational marginal pricing. These basic operational features characterize all seven U.S. energy regions organized as centrally-managed wholesale power markets. Modeled participants include dispatchable generators, load-serving entities, and non-dispatchable generation such as unrmed wind and solar power. Users can congure a broad variety of parameters to study basic market and grid features under alternative system conditions. Users can also easily extend the test system's Java/Python software classes to study modied or newly envisioned market and grid features. Finally, the test system is integrated with a high-level simulation framework that permits it to function as a software component within larger systems, such as multi-country systems or integrated transmission and distribution systems. Finally, detailed test cases with 8-bus and 200-bus transmission grids are reported to illustrate these test system capabilities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

An uncertainty-focused database approach to extract spatiotemporal trends from qualitative and discontinuous lake-status histories

Changes in lake status are often interpreted as palaeoclimate indicators due to their dependence on precipitation and evaporation. The Global Lake Status Database (GLSDB) has since long provided a standardised synopsis of qualitative lake status over the last 30,000 14C years. Potential sources of uncertainty however are not recorded in the GLSDB. Here we present an updated and improved relational-database framework that incorporates uncertainty in both chronology and the interpretation of palaeoenvironmental data. The database uses peer-reviewed palaeolimnological studies to produce a consensus on qualitative lake-status histories, whose chronologies are revised and standardized through the recalibration of radiocarbon dates and the application of Bayesian age-depth modelling for stratigraphic archives. Quantitative information on absolute water-level elevation is preserved if available from geomorphological sources. We also propose a new probabilistic analytical framework that accounts for these uncertainties to reconstruct synoptic, integrated environmental signals. The process is based on a Monte Carlo algorithm that iteratively samples individual lake-status histories within the limits of their uncertainties to produce many possible scenarios. We then use Recursively-Subtracted Empirical Orthogonal Function analysis to extract dominant patterns of lake-status variability from these scenarios. As a proof of concept, we apply this framework to 67 sites in eastern and southern Africa whose lake-status histories cover part of the late Pleistocene and/or Holocene. We show that, despite the sometimes large temporal and interpretation uncertainties, and the inclusion of highly discontinuous lake-status time series, identifying the major known millennial-scale climatic phases during the last 20,000 years is possible. Our framework was also able to identify an antiphased response between the lake basins in eastern and interior southern Africa to these changes. Here, we propose that our new database and methodology framework serves as a template for efficient lake-status data synthesis, encourages the incorporation of lake-status data in palaeoclimate syntheses, and expands the possibilities for the use of such data in the evaluation of climate models.

58 GEOSCIENCES↗

NASA NTRS1982

Inverse scattering for an exterior Dirichlet problem

Scattering caused by a metallic cylinder in the field of a wire carrying a periodic current is studied, with a view to determining the location and shape of the cylinder in light of far field measurements between the cylinder and the wire. The associated direct problem is the exterior Dirichlet problem for the Helmholtz equation in two dimensions, and an improved low frequency estimate for its solution by integral equation methods is shown by inverse scattering calculations to be accurate to this estimate. The far field measurements are related to low frequency boundary integral equations whose solutions may be expressed in terms of a mapping function for the exterior of the unknown curve onto the exterior of a unit disk. The conformal transformation's Laurent expansion coefficients can be related to those of the far field, the first of which leads to the calculation of the distance between the source and the cylinder, while the other coefficients are determined by placing the source in a different location.

Hariharan, S. I.↗