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DOE OSTI2024

RadSim: Particle Transport Wrapper

RadSim is being developed to provide the capability to simulate radiation source emissions, interpolate results from radiation transport tools into a common format to prepare incident flux, and model radiation detector response. This software package includes wrapper API code which is utilized in the development of the second (transport) task of the RadSim project. This software package only contains tools to interface RadSim with radiation transport tools (GEANT4 and MCNP) and does not include any part of the transport source code itself. The users will need prior access to the transport tools (GEANT4 and MCNP), and can use this software package to interface with the transport tool of their choice. This software package takes the geometry file for a radiation transport problem and converts it into an input deck for the transport tools (GEANT4 and MCNP). Additionally, it also contains filters that convert the output of the transport tools to a common flux format.

Cheung, Hoi Sing↗

NASA NTRS2000

A Flexible Statechart-to-Model-Checker Translator

Many current-day software design tools offer some variant of statechart notation for system specification. We, like others, have built an automatic translator from (a subset of) statecharts to a model checker, for use to validate behavioral requirements. Our translator is designed to be flexible. This allows us to quickly adjust the translator to variants of statechart semantics, including problem-specific notational conventions that designers employ. Our system demonstration will be of interest to the following two communities: (1) Potential end-users: Our demonstration will show translation from statecharts created in a commercial UML tool (Rational Rose) to Promela, the input language of Holzmann's model checker SPIN. The translation is accomplished automatically. To accommodate the major variants of statechart semantics, our tool offers user-selectable choices among semantic alternatives. Options for customized semantic variants are also made available. The net result is an easy-to-use tool that operates on a wide range of statechart diagrams to automate the pathway to model-checking input. (2) Other researchers: Our translator embodies, in one tool, ideas and approaches drawn from several sources. Solutions to the major challenges of statechart-to-model-checker translation (e.g., determining which transition(s) will fire, handling of concurrent activities) are retired in a uniform, fully mechanized, setting. The way in which the underlying architecture of the translator itself facilitates flexible and customizable translation will also be evident.

Rouquette, Nicolas↗

DOE OSTI2026

Geomatchd

Geomatchd is a software tool to assist non-experts in the rapid conceptual design of geothermal district heating systems. This tool comprises three main parts: user-side heating and cooling demand profiles, district heating and cooling (DHC) network models for sizing and optimal layout selection, and geothermal system models for heat extraction calculation and cost comparison. The architecture of Geomatchd is opensource and is intended to simplify efforts by other coders to improve on existing functions, to add functions and to leverage available existing code and data – to improve the tool for public use. Geomatchd and the material supporting its development may provide a more intuitive window on district heating and the use of local shallow geothermal resources.

AS↗

NASA NTRS2006

In-Space Radiator Shape Optimization using Genetic Algorithms

Future space exploration missions will require the development of more advanced in-space radiators. These radiators should be highly efficient and lightweight, deployable heat rejection systems. Typical radiators for in-space heat mitigation commonly comprise a substantial portion of the total vehicle mass. A small mass savings of even 5-10% can greatly improve vehicle performance. The objective of this paper is to present the development of detailed tools for the analysis and design of in-space radiators using evolutionary computation techniques. The optimality criterion is defined as a two-dimensional radiator with a shape demonstrating the smallest mass for the greatest overall heat transfer, thus the end result is a set of highly functional radiator designs. This cross-disciplinary work combines topology optimization and thermal analysis design by means of a genetic algorithm The proposed design tool consists of the following steps; design parameterization based on the exterior boundary of the radiator, objective function definition (mass minimization and heat loss maximization), objective function evaluation via finite element analysis (thermal radiation analysis) and optimization based on evolutionary algorithms. The radiator design problem is defined as follows: the input force is a driving temperature and the output reaction is heat loss. Appropriate modeling of the space environment is added to capture its effect on the radiator. The design parameters chosen for this radiator shape optimization problem fall into two classes, variable height along the width of the radiator and a spline curve defining the -material boundary of the radiator. The implementation of multiple design parameter schemes allows the user to have more confidence in the radiator optimization tool upon demonstration of convergence between the two design parameter schemes. This tool easily allows the user to manipulate the driving temperature regions thus permitting detailed design of in-space radiators for unique situations. Preliminary results indicate an optimized shape following that of the temperature distribution regions in the "cooler" portions of the radiator. The results closely follow the expected radiator shape.

Hull, Patrick V.↗

DOE OSTI2020

ENERGY STAR for Tenants: An Online Energy Estimation Tool for Commercial Office Building Tenants

The commercial building sector consumes over 18% of the total energy in the United States. According to the 2012 Commercial Building Energy Consumption Survey (CBECS), office buildings comprise nearly 16 billion square feet of floor space and consume 253 billion kWh of energy annually. Office buildings represent nearly one-fifth of the energy consumed by commercial buildings, more than any other building type. Therefore, monitoring and reducing energy consumption in office buildings has become an increasingly important focus across the United States. The goal of the ENERGY STAR for Tenants program is to recognize office building tenants who demonstrate commitment to energy efficiency and environmental stewardship. Tenants seeking recognition must complete five major steps: estimate energy use, meter energy use, use efficient lighting, use efficient equipment, and share data. NREL is responsible for the underlying analysis performed for step one, estimating energy use. An online survey was developed for tenants to input information about their office space and its internal loads. NREL performed a parametric analysis across a large parameter space of office buildings. The analysis results were processed to map the user inputs to output energy ranges. The mappings enable the web tool to provide users with instant energy usage estimates based on a limited number of inputs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Development and Implementation of a New AI-Based Tool to Support Fast Reactor Software Model Generation and Validation

This report summarizes FY26 work to develop Maggie, an artificial intelligence-based assistant designed to support software model generation and validation activities for fast reactor analysis codes. The project established a modular, code-agnostic software architecture that separates reusable agent capabilities from code-specific knowledge and tools, with initial implementation focused on the FRP-supported fast reactor safety analysis code SAS4A/SASSYS1 (SAS). A curated SAS-specific knowledge base was assembled from the code manual, training materials, historical analysis reports, and representative input files, and was integrated through retrieval-augmented generation to ground Maggie’s responses in authoritative sources. Maggie was deployed on the internal Argonne network, where it demonstrated practical user-facing capability as a chatbot for answering natural language questions about SAS and retrieving relevant technical information. Demonstration cases also showed that Maggie can generate useful snippets of SAS input for selected modeling tasks, while highlighting current limitations in reliability and consistency for more complex input generation tasks. Overall, the FY26 effort established the technical foundation for an AI-assisted capability intended to improve the efficiency, consistency, and accessibility of fast reactor software model development at Argonne and, with further improvements, to support eventual use by the broader fast reactor community, including industry users of FRP-supported analysis tools.

Thomas, Rachel [Argonne National Laboratory (ANL),↗

NASA NTRS1989

Commercial Expert-System-Building Software Tools

Report evaluates commercially-available expert-system-building tools in terms of structures, representations of knowledge, inference mechanisms, interfaces with developers and end users, and capabilities of performing such functions as diagnosis and design. Software tools commercialized derivatives of artificial-intelligence systems developed by researchers at universities and research organizations. Reducing time to develop expert system by order of magnitude compared to that required with such traditional artificial development languages as LISP. Table lists 20 such tools, rating attributes as strong, fair, programmable by user, or having no capability in various criteria.

Gevarter, William B.↗

NASA NTRSDate not supplied

Verification of the Generalized Aerospace Simulation in Simulink (R)

NASA uses six-degrees-of-freedom (6-DOF) simulations tools to design, test, develop Guidance Navigation and Control (GN&C) software, and certify vehicle performance prior to flight. Therefore, it is critical that the 6-DOF tools used for vehicle design and certification are validated. The focus of this work is the vali-dation of the NASA Marshall Space Flight Center 6-DOF “GeneraLized Aero-space Simulation in Simulink” (GLASS) framework tool. The GLASS tool framework is currently used to support NASA GN&C insight for the Human Landing System (HLS) project, simulating vehicle dynamics during lunar descent and as-cent. The GLASS framework utilizes the off-the-shelf Mathworks ® Simscape Multibody® toolbox to model vehicle multi-body dynamics. NASA’s Engineering and Safety Center (NESC) provides a set of 6-DOF simulation verification “check cases” that are available to any user needing to verify 6-DOF tools. The check cases contain seventeen atmospheric and twenty-six orbital test scenarios are provided to validate equations of motion, environmental models (e.g., atmosphere, gravitation, and geodesy) and tool propagators. This paper compares GLASS 6-DOF simulation results against the NESC check cases’ results via simulation-to-simulation comparisons. The comparisons demonstrate that GLASS simulation results are “in family” with the outputs of the applicable NASA NESC check cases and verifies the GLASS core framework dynamics and the correct implementation of the check case scenario models.

6-Dof↗

NASA NTRS2005

NASA Interactive Forms Type Interface - NIFTI

A flexible database query, update, modify, and delete tool was developed that provides an easy interface to Oracle forms. This tool - the NASA interactive forms type interface, or NIFTI - features on-the- fly forms creation, forms sharing among users, the capability to query the database from user-entered criteria on forms, traversal of query results, an ability to generate tab-delimited reports, viewing and downloading of reports to the user s workstation, and a hypertext-based help system. NIFTI is a very powerful ad hoc query tool that was developed using C++, X-Windows by a Motif application framework. A unique tool, NIFTI s capabilities appear in no other known commercial-off-the- shelf (COTS) tool, because NIFTI, which can be launched from the user s desktop, is a simple yet very powerful tool with a highly intuitive, easy-to-use graphical user interface (GUI) that will expedite the creation of database query/update forms. NIFTI, therefore, can be used in NASA s International Space Station (ISS) as well as within government and industry - indeed by all users of the widely disseminated Oracle base. And it will provide significant cost savings in the areas of user training and scalability while advancing the art over current COTS browsers. No COTS browser performs all the functions NIFTI does, and NIFTI is easier to use. NIFTI s cost savings are very significant considering the very large database with which it is used and the large user community with varying data requirements it will support. Its ease of use means that personnel unfamiliar with databases (e.g., managers, supervisors, clerks, and others) can develop their own personal reports. For NASA, a tool such as NIFTI was needed to query, update, modify, and make deletions within the ISS vehicle master database (VMDB), a repository of engineering data that includes an indentured parts list and associated resource data (power, thermal, volume, weight, and the like). Since the VMDB is used both as a collection point for data and as a common repository for engineering, integration, and operations teams, a tool such as NIFTI had to be designed that could expedite the creation of database query/update forms which could then be shared among users.

Jain, Bobby↗

DOE OSTI2022

(U) SENSMG: First-Order Sensitivities of Neutron Reaction Rates, Reaction-Rate Ratios, Leakage, k eff , α , and Subcritical Multiplication Using PARTISN

SENSMG is a tool for computing first-order sensitivities of neutron reaction rates, reaction-rate ratios, leakage, k eff , α, and subcritical multiplication using the PARTISN multigroup discrete-ordinates code. SENSMG computes sensitivities to all of the transport cross sections and data (total, fission, a nu, chi, and all scattering moments), two edit cross sections (absorption and capture), and the density for every nuclide and energy group. It also computes sensitivities to the mass density for every material and derivatives with respect to all interface locations and outer boundaries. It computes sensitivities to user specified reactions whose cross sections are available in a user-supplied NJOY output file. The tool can be used for one-dimensional spherical and slab (r) and two-dimensional cylindrical (r-z) geometries. The tool can be used for fixed-source and eigenvalue problems. For most responses, the tool implements Generalized Perturbation Theory (GPT) as discussed by Williams and Stacey. The tool is thus limited to computing sensitivities only for GPT-allowable responses. For subcritical multiplication, the tool implements sensitivities derived by O’Brien and Clark. SENSMG has a similar role as the old SWANLAKE (Ref. 8), FORSS (Ref. 9), and SENSIT (Ref. 10) codes. It has capabilities similar to those of SUSD3D (Refs. 11 and 12), which also uses PARTISN. Section II of this report describes the theory behind adjoint-based sensitivities, gives the equations that SENSMG solves, and defines the sensitivities that are output. Section III describes the user interface, including the input file and command line options. Section IV describes the output. Section V gives some notes about the coding that may be of interest. Section VI presents some sample problems and discusses verification, which is ongoing. Section VII lists needs and ideas for future work. Appendix A lists most of the input files whose results are presented in Sec. VI. Appendix B provides some useful details on one of the cross-section libraries that SENSMG supports.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Validation of Photovoltaic Modeling Tool Solargraf Against Measured Data

Solargraf is a cloud-based 3D design tool by Enphase Energy that allows users to design solar and storage systems with a variety of elements. Through a Cooperative Research and Development Agreement (CRADA), Enphase Energy collaborated with the National Renewable Energy Laboratory (NREL) to validate Solargraf's 3D design simulation against measured PV system performance. This study follows the same methodology of similar validation studies completed at NREL. The predicted performance results from simulations in both Solargraf and NREL's System Advisor Model (SAM) tool were compared with measured data to evaluate performance predictions.

14 SOLAR ENERGY↗

NASA NTRSDate not supplied

Verification of the Generalized Aerospace Simulation in Simulink

NASA uses six-degrees-of-freedom (6-DOF) simulations tools to design, test, develop Guidance Navigation and Control (GN&C) software, and certify vehicle performance prior to flight. Therefore, it is critical that the 6-DOF tools used for vehicle design and certification are validated. The focus of this work is the validation of the NASA Marshall Space Flight Center 6-DOF “GeneraLized Aerospace Simulation in Simulink” (GLASS) framework tool. The GLASS tool framework is currently used to support NASA GN&C insight for the Human Landing System (HLS) project, simulating vehicle dynamics during lunar descent and ascent. The GLASS framework utilizes the off-the-shelf Mathworks (R) Simscape (TM) Multibody (TM) toolbox to model vehicle multi-body dynamics. NASA’s Engineering and Safety Center (NESC) provides a set of 6-DOF simulation verification “check cases” that are available to any user needing to verify 6-DOF tools. The check cases contain seventeen atmospheric and twenty-six orbital test scenarios are provided to validate equations of motion, environmental models (e.g., atmosphere, gravitation, and geodesy) and tool propagators. This paper compares GLASS 6-DOF simulation results against the NESC check cases’ results via simulation-to-simulation comparisons. The comparison demonstrates that GLASS simulation results are “in family” with the outputs of the applicable NASA NESC check-cases and verify the GLASS core framework dynamics and the implementation of the check case scenario models.

6-Dof↗

DOE OSTI2022

The SENSEI Generic In Situ Interface: Tool and Processing Portability at Scale [Book Chapter]

One key challenge when doing in situ processing is the investment required to add code to numerical simulations needed to take advantage of in situ processing. Such instrumentation code is often specialized, and tailored to a specific in situ method or infrastructure. Then, if a simulation wants to use other in situ tools, each of which has its own bespoke API [4], then the simulation code team will quickly become overwhelmed with having a different set of instrumentation APIs, one per in situ tool or method. In an ideal situation, such instrumentation need happen only once, and then the instrumentation API provides access to a large diversity of tools. In this way, a data producer’s instrumentation need not be modified if the user desires to take advantage of a different set of in situ tools. The SENSEI generic in situ interface addresses this challenge, which means that SENSEI-instrumented codes enjoy the benefit of being able to use a diversity of tools at scale, tools that include Libsim, Catalyst, Ascent, as well as user-defined methods written in C++ or Python. SENSEI has been shown to scale to greater than 1M-way concurrency on HPC platforms, and provides support for a rich and diverse collection of common scientific data models. Furthermore, this chapter presents the key design challenges that enable tool and processing portability at scale, some performance analysis, and example science applications of the methods.

Bethel, E. Wes↗

NASA NTRSDate not supplied

Upping the TEMPO on Air Pollution Observations from Space for Enhanced Science Applications

The Tropospheric Emissions: Monitoring of Pollution (TEMPO) mission was launched into Geostationary Earth Orbit (GEO) to 91°W longitude on April 7, 2023, and had a successful First Light period from July 31 – August 2 where the first hourly daytime scans across the TEMPO Field of Regard (FoR) covering greater North America were performed. First light images of nitrogen dioxide (NO2) were released to the public on August 24. In addition to NO2, TEMPO will provide hourly daytime observations of formaldehyde (HCHO), sulfur dioxide (SO2), ozone (O3), bromine (BrO), water vapor (H2O), and aerosols, at high spatial resolution (~2.0 x 4.75 km2) across the FoR. The hyperspectral ultraviolet-to-visible measurements from the TEMPO imaging grating spectrometer will permit an ozone profile retrieval capable of monitoring the diurnal evolution of ozone in the planetary boundary layer. The non-standard or special scan operations of TEMPO at sub-hourly frequency (e.g., 2-10 minutes) over selected slices of the FoR will further enhance monitoring capabilities during air quality disasters (e.g., wildfires, volcanic eruptions, dust storms, industrial accidents), research studies, and field campaign operations. A large diversity of stakeholders and end-users have been engaged in the TEMPO Early Adopters Program, supported by the NASA Applied Sciences Program, which aims to enhance health and air quality applications and maximize the societal benefit of TEMPO data when operational data becomes publicly available in the spring of 2024. Key outcomes from the Early Adopters Program include the pre-launch use of TEMPO proxy data to prepare the community for operational data, tailoring the data dissemination and visualization tools for the mission based on user needs, and enhancing the TEMPO special operations component of the mission through early adopter studies. This presentation will provide the latest TEMPO mission and Early Adopters Program updates, initiatives from the TEMPO special operations, and early demonstrations of science applications enabled through TEMPO data, while also showcasing the First Light imagery.

Air Quality↗

NASA NTRS2011

The Invasive Species Forecasting System

The Invasive Species Forecasting System (ISFS) provides computational support for the generic work processes found in many regional-scale ecosystem modeling applications. Decision support tools built using ISFS allow a user to load point occurrence field sample data for a plant species of interest and quickly generate habitat suitability maps for geographic regions of management concern, such as a national park, monument, forest, or refuge. This type of decision product helps resource managers plan invasive species protection, monitoring, and control strategies for the lands they manage. Until now, scientists and resource managers have lacked the data-assembly and computing capabilities to produce these maps quickly and cost efficiently. ISFS focuses on regional-scale habitat suitability modeling for invasive terrestrial plants. ISFS s component architecture emphasizes simplicity and adaptability. Its core services can be easily adapted to produce model-based decision support tools tailored to particular parks, monuments, forests, refuges, and related management units. ISFS can be used to build standalone run-time tools that require no connection to the Internet, as well as fully Internet-based decision support applications. ISFS provides the core data structures, operating system interfaces, network interfaces, and inter-component constraints comprising the canonical workflow for habitat suitability modeling. The predictors, analysis methods, and geographic extents involved in any particular model run are elements of the user space and arbitrarily configurable by the user. ISFS provides small, lightweight, readily hardened core components of general utility. These components can be adapted to unanticipated uses, are tailorable, and require at most a loosely coupled, nonproprietary connection to the Web. Users can invoke capabilities from a command line; programmers can integrate ISFS's core components into more complex systems and services. Taken together, these features enable a degree of decentralization and distributed ownership that have helped other types of scientific information services succeed in recent years.

Schnase, John↗

DOE OSTI2024

Assessment and validation of NEAMS tools for high-fidelity multiphysics transient modeling of microreactors: Application of NEAMS codes to perform multiphysics modeling analyses of micro-reactor concepts

The NEAMS Multiphysics Applications team aims at providing assessment of code useability and functionality for microreactor design and analyses, together with demonstration of their capabilities to properly capture the steady-state and time-dependent behavior of different microreactor concepts. In FY-24, significant progress was achieved in improving multi-physics models of several microreactors systems: HP-MR, GC-MR and KRUSTY. These efforts focused on solving more complex multiphysics problems enabled by enhanced tools capability, verifying and validating results obtained, providing feedback to developers for suggested improvements, and sharing these models to facilitate user training. A series of new multiphysics transients were completed on the HP-MR (using Griffin/BISON/Sockeye) with core startup transient, control drum inadvertent rotation accident, and hydrogen leakage from hydride moderator (also including SWIFT). On the GC-MR, a new full-core model was developed and analyzed through a series of new multiphysics (Griffin/BISON/SAM) transients to simulate moderator leakage (also including SWIFT), flow blockage and coolant depressurization. Additional and updated TRISO failure analyses were completed on the HP-MR unit-cell and GC-MR assembly models leveraging improved TRISO modeling capabilities. The amount of SiC failure following accidental transients at end-of-life was null. However, GC-MR assembly TRISO analysis highlighted Pd penetration rate can be problematic and may require design changes on the studied microreactor concept. The neutronics discrepancies observed on the KRUSTY model in previous years were resolved using hybrid set of Monte Carlo/Deterministic cross-sections. The multiphysics (Griffin neutronics / BISON thermal-mechanics) 15₵ insertion transient simulation displayed good agreement when comparing with experimental data. Initial modeling of the 30 ₵ reactivity insertion also displays promising results. Such close agreement provides important validation data that can be leveraged by the NEAMS program and by microreactor vendors to support licensing of their technology. Finally, important experience was gathered with the NEAMS tools leading to several user feedback shared with tools developers, especially with regards to MOOSE mesh generator and Griffin. This project led to many publications demonstrating modeling capabilities, and to three models shared on the Virtual Test Bed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRSDate not supplied

AI Curation Methods for NASA Scientific Data

The NASA Open Science Data Repository (OSDR) serves as a central hub for sharing and accessing NASA's vast collection of scientific data, supporting researchers across diverse fields. To enhance the efficiency, accuracy, and accessibility of this data, we are leveraging advanced artificial intelligence (AI) techniques as part of the AI for Curation project. By integrating large language models (LLMs) into our data curation workflow, we aim to streamline the entire process—from data submission to user interaction. This initiative focuses on improving key areas, including data ingestion, curation, and user engagement with curated datasets, impacting multiple domains and a wide user base. First, we are developing tools that can automatically parse data in various formats, using LLMs to convert unstructured data into structured, standardized formats. This reduces the manual effort required for curation, allowing curators to focus on more critical scientific analyses. Additionally, AI and machine learning (ML) models are being implemented to automate data validation and verification, ensuring the highest standards of data quality and reliability. Finally, we are creating a conversational AI agent to interact with the curated scientific studies in OSDR, helping users easily navigate the repository and access relevant data. By enhancing data discoverability and accessibility, these advancements will foster new research opportunities and promote the principles of open science.

Walter Alvarado↗

DOE OSTI2021

dGPredictor: Automated fragmentation method for metabolic reaction free energy prediction and de novo pathway design

Group contribution (GC) methods are conventionally used in thermodynamics analysis of metabolic pathways to estimate the standard Gibbs energy change ( Δ r G ′ o ) of enzymatic reactions from limited experimental measurements. However, these methods are limited by their dependence on manually curated groups and inability to capture stereochemical information, leading to low reaction coverage. Herein, we introduce an automated molecular fingerprint-based thermodynamic analysis tool called dGPredictor that enables the consideration of stereochemistry within metabolite structures and thus increases reaction coverage. dGPredictor has comparable prediction accuracy compared to existing GC methods and can capture Gibbs energy changes for isomerase and transferase reactions, which exhibit no overall group changes. We also demonstrate dGPredictor’s ability to predict the Gibbs energy change for novel reactions and seamless integration within de novo metabolic pathway design tools such as novoStoic for safeguarding against the inclusion of reaction steps with infeasible directionalities. To facilitate easy access to dGPredictor, we developed a graphical user interface to predict the standard Gibbs energy change for reactions at various pH and ionic strengths. The tool allows customized user input of known metabolites as KEGG IDs and novel metabolites as InChI strings ( https://github.com/maranasgroup/dGPredictor ).

59 BASIC BIOLOGICAL SCIENCES↗