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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 127 records · Page 7

Carbon Dioxide Removal Measurement, Reporting, and Verification Simulation toolkit (CDR MRVSim) v0.1

CDR MRVSim is a statistical software toolkit for techno-economic analysis of measurement, reporting, and verification of multiple carbon dioxide removal technologies. The current version applies Monte Carlo simulation to existing datasets estimate the cost and uncertainty of measuring the soil organic carbon (SOC) content of agricultural land, accounting for multiple sources of uncertainty, using data from field measurements. We are planning to incorporate enhanced rock weathering and other technologies into the software. The current model leverages existing data to characterize underlying variability in soil organic carbon and related parameters, including bulk density, in an agricultural field attempting to increase its SOC. We then simulate baseline and post-intervention "measurement campaigns" in which some number of SOC and bulk density measurements are conducted using a selected technology. This enables estimates of the cost and accuracy of measuring changes in SOC in the simulated field. The primary advantages over similar software are: 1) ability to quantify tradeoffs between cost and uncertainty in MRV across a range of possible MRV approaches 2) focus on guiding development of novel sensors by determining desirable sets of characteristics

Sherwin, Evan [Lawrence Berkeley National Laborato↗

or-topas: Operations Research Toolkit for Pyomo Alternative Solutions

SAND2026-16702O OR-TOPAS: Operations Research Toolkit for Pyomo Alternative Solutions is a tool that enhances optimization applications defined by the Pyomo modeling library. It offers functions to generate optimal or near-optimal solutions, operating independently of Pyomo’s solver interface. Users can configure these functions with specific solver names and options, resulting in a custom solution object that returns a list of solutions. The OR-TOPAS library includes methods tailored to the properties of the model, such as binary integer programs versus linear programs, and specific solver interfaces like Gurobi. It does not provide models for specific applications, but it is applicable to a wide range of Pyomo optimization models. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Siirola, John [Sandia National Lab. (SNL-CA), Live↗

FLIMJ: An open-source ImageJ toolkit for fluorescence lifetime image data analysis

In the field of fluorescence microscopy, there is continued demand for dynamic technologies that can exploit the complete information from every pixel of an image. One imaging technique with proven ability for yielding additional information from fluorescence imaging is Fluorescence Lifetime Imaging Microscopy (FLIM). FLIM allows for the measurement of how long a fluorophore stays in an excited energy state, and this measurement is affected by changes in its chemical microenvironment, such as proximity to other fluorophores, pH, and hydrophobic regions. This ability to provide information about the microenvironment has made FLIM a powerful tool for cellular imaging studies ranging from metabolic measurement to measuring distances between proteins. The increased use of FLIM has necessitated the development of computational tools for integrating FLIM analysis with image and data processing. To address this need, we have created FLIMJ, an ImageJ plugin and toolkit that allows for easy use and development of extensible image analysis workflows with FLIM data. Built on the FLIMLib decay curve fitting library and the ImageJ Ops framework, FLIMJ offers FLIM fitting routines with seamless integration with many other ImageJ components, and the ability to be extended to create complex FLIM analysis workflows. Building on ImageJ Ops also enables FLIMJ’s routines to be used with Jupyter notebooks and integrate naturally with science-friendly programming in, e.g., Python and Groovy. We show the extensibility of FLIMJ in two analysis scenarios: lifetime-based image segmentation and image colocalization. We also validate the fitting routines by comparing them against industry FLIM analysis standards.

47 OTHER INSTRUMENTATION↗

ASCENDS: Advanced data SCiENce toolkit for Non-Data Scientists

Recently, advances in machine learning and artificial intelligence have been playing more and more critical roles in a wide range of areas. For the last several years, industries have shown that how learning from data, identifying patterns and making decisions with minimal human intervention can be extremely useful to their business (e.g., image classification, recommending a product to a customer, finding friends in a social network, predicting customers actions, etc.). These success stories have been motivating scientists who study physics, chemistry, materials, medicine, and many other subjects, to explore a new pathway of utilizing machine learning techniques like regression and classification for their scientific activities. However, most existing machine learning tools, systems, and methodologies have been developed for programming experts but not for scientists (or any users) who have no or little knowledge of programming. ASCENDS is a toolkit that is developed to assist scientists (or any persons) who want to use their data for machine learning tasks, more specifically, correlation analysis, regression, and classification. ASCENDS does not require programming skills. Instead, it provides a set of simple but powerful CLI (Command Line Interface) and GUI (Graphic User Interface) tools for non-data scientists to be able to intuitively perform advanced data analysis and machine learning techniques. ASCENDS has been implemented by wrapping around opensource software including Keras, TensorFlow, and scikit-learn.

97 MATHEMATICS AND COMPUTING↗

VAST: the Void Analysis Software Toolkit

Voids are expansive regions in the universe containing significantly fewer galaxies than surrounding galaxy clusters and filaments. They are a fundamental feature of the cosmic web and provide important information about galaxy physics and cosmology. For example, correlations between voids and luminous tracers of large-scale structure improve constraints on the expansion of the universe as compared to using tracers alone, and numerous studies have shown that the void environment influences the evolution of galaxies. However, what constitutes a void is vague and formulating a concrete definition to use in a void-finding algorithm is not trivial. As a result, several different algorithms exist to identify these cosmic underdensities. Our Void Analysis Software Toolkit, or VAST, provides Python 3 implementations of two such algorithms: VoidFinder and V 2 . This consolidation of two popular void-finding algorithms allows the user to, for example, easily compare the results of their analysis using different void definitions.

97 MATHEMATICS AND COMPUTING↗

libEnsemble: A complete Python toolkit for dynamic ensembles of calculations

Almost all science and engineering applications eventually stop scaling: their runtime no longer decreases as available computational resources increase. Therefore, many applications will struggle to efficiently use emerging extreme-scale high-performance, parallel, and distributed systems. libEnsemble is a complete Python toolkit and workflow system for intelligently driving ensembles of experiments or simulations at massive scales. It enables and encourages multidisciplinary design, decision, and inference studies portably running on laptops, clusters, and supercomputers.

97 MATHEMATICS AND COMPUTING↗

Microgrid Design Toolkit (MDT) Simple Use Case Example for Islanded Mode Optimization (Software v1.3)

This simple Microgrid Design Toolkit (MDT) use case will provide you an example of a basic microgrid design. It will introduce basic principles of using the MDT islanded mode optimization by modifying a baseline microgrid design and performing an analysis of the results. Please reference the MDT User Guide (SAND2020-4550) for detailed instructions on how to use the tool.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Microgrid Design Toolkit (MDT) Simple Use Case Example for the Microgrid Sizing Capability (Software v1.3)

This simple Microgrid Design Toolkit (MDT) use case will provide you an example of performing microgrid sizing by identifying the types and quantities of technology to be purchased for use in a microgrid. It will introduce basic principles of using the MDT microgrid sizing capability by comparing the results of two microgrids in two different markets. Please reference the MDT User Guide (SAND2020-4550) for detailed instructions on how to use the tool.

24 POWER TRANSMISSION AND DISTRIBUTION↗

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microgrid Design Toolkit (MDT) User Guide. Software v1.3.

The Microgrid Design Toolkit (MDT) supports decision analysis for new ("greenfield") microgrid designs as well as microgrids with existing infrastructure. The current version of MDT includes two main capabilities. The first capability, the Microgrid Sizing Capability (MSC), is used to determine the size and composition of a new, grid connected microgrid in the early stages of the design process. MSC is focused on developing a microgrid that is economically viable when connected to the grid. The second capability is focused on designing a microgrid for operation in islanded mode. This second capability relies on two models: the Technology Management Optimization (TMO) model and Performance Reliability Model (PRM).

42 ENGINEERING↗

Verification and Validation Activities for the Multi-Fidelity Toolkit

The Multi-Fidelity Toolkit (MFTK) is a simulation tool being developed at Sandia National Laboratories for aerodynamic predictions of compressible flows over a range of physics fidelities and computational speeds. These models include the Reynolds-Averaged-Navier-Stokes (RANS) equations, the Euler equations, and modified Newtonian aerodynamics (MNA) equations, and they can be invoked independently or coupled with hierarchical Kriging to interpolate between high-fidelity simulations using lower-fidelity data. However, as with any new simulation capability, verification and validation are necessary to gather credibility evidence. This work describes formal code- and solution-verification activities as well as model validation with uncertainty considerations. Code verification is performed on the MNA model by comparing with an analytical solution for flat-plate and inclined-plate geometries. Solution-verification activities include grid-refinement studies of HIFiRE-1 wind tunnel measurements, which are used for validation, for all model fidelities. A thorough treatment of the validation comparison with prediction error and validation uncertainty is also presented.

42 ENGINEERING↗

Development of the uncertainty quantification toolkit's python interface and surrogate construction tutorial

The uncertainty quantification toolkit (UQTk) is a collection of c++ libraries that assess the confidence of numerical models. Surrogate approximations, often polynomial chaos expansions (PCEs), lessen the computational cost of these assessments. I developed a Python interface in UQTk for regression and Bayesian compressive sensing to add to the existing Galerkin projection method. These methods receive an object containing the polynomial basis information and NumPy arrays of sample points, call c++ methods, and return the PCE coefficients in a NumPy array. To demonstrate these methods, I wrote a tutorial in which I use them to construct surrogates for Genz functions and calculate the resulting error.

97 MATHEMATICS AND COMPUTING↗

PHASM: A Toolkit for Creating AI Surrogate Models within Legacy Codebases

PHASM (“Parallel Hardware viA Surrogate Models”) is a software toolkit for creating AI-based surrogate models of scientific code. AI-based surrogate models are widely used for creating fast and inverse simulations. PHASM anticipates an additional future use case: adapting legacy code to modern hardware. While data centers are investing in heterogeneous hardware such as GPUs and FPGAs, many established scientific codebases remain unable to take advantage of the hardware’s higher parallelism without undergoing a costly rewrite. An alternative is to train a AI-based surrogate model to mimic computationally intensive functions in the code, and run the surrogate instead. PHASM formalizes a development lifecycle for such surrogate models, including discovering functions amenable to replacement with a surrogate model, predicting the resulting performance, identifying the function’s space of inputs and outputs, binding the model to the code, and managing model versions. A suite of software tools for facilitating these steps was written and validated against a set of model problems.

97 MATHEMATICS AND COMPUTING↗

Community Planning for Solar: Toolkit Overview

UMass Clean Energy Extension (CEE) and its partners have designed the Community Planning for Solar Toolkit to help municipalities in Massachusetts and throughout the Northeast proactively plan for solar PV development in their communities. The tools and processes are designed with rural and suburban communities in mind, though some of the tools may also apply to urban settings. Community Planning for Solar empowers community residents and officials to take the lead in solar development by providing communities with the resources that can help them to: (1) Identify and prioritize locations in the community for solar development; (2) Evaluate various solar financing options and provide guidance on community benefits that best match community goals and needs; (3) Assess their community's unique resources, solar development options, goals, and preferences regarding solar development; (4)Develop a Community Solar Action Plan.

14 SOLAR ENERGY↗

CONNECT Toolkit: Carbon Management Projects Database and Explorer

The Carbon Management Projects (CONNECT) Toolkit (exploratory visualization tool and database), developed by U.S. Department of Energy’s (DOE) Office of Fossil Energy and Carbon Management (FECM), aims to provide a one-stop access to authoritative information on a portfolio of federal research, development, and demonstration RD&D projects that have been publicly announced to advance carbon management technologies.

Sharma, Maneesh↗

Sandia Toolkit Manual (V.5.21.1)

This report provides documentation for the Sandia Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, transfers, MPMD coupling support, and various other utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date.

97 MATHEMATICS AND COMPUTING↗

Sandia Toolkit Manual Version 5.15.6

This report provides documentation for the Sandia Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, and various utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date.

97 MATHEMATICS AND COMPUTING↗