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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 361 records · Page 20

HyRAM+ (Hydrogen Plus Other Alternative Fuels Risk Assessment Models) v.4.1.1

HyRAM+ is a software toolkit for conducting quantitative risk assessment (QRA) and consequence modeling for hydrogen and other alternative fuels infrastructure and transportation systems. HyRAM+ contains validated, simplified release behavior models, a standardized QRA approach, and engineering models and generic data relevant to hydrogen installations. HyRAM (hydrogen-only) versions 1.0 to 3.1 were developed by Sandia for the U.S. Department of Energy (DOE) Hydrogen and Fuel Cell Technologies Office (HFTO). The U.S. DOE Vehicle Technologies Office (VTO) and U.S. Department of Transportation (DOT) Pipeline and Hazardous Material Safety Administration (PHMSA) contributed to the development of HyRAM+ version 4.0 regarding the addition of methane (natural gas) and propane 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. SAND2021-10862 O

Groth, Katrina↗

Continuous-Time Models for Longitudinal Data

This software is used to estimate a probabilistic continuous-time model from data. The models capture nonlinear associations between variables that change over time. They can be used to infer future values of variables. These tools were used in the manuscript entitled "Continuous-Time Probabilistic Models for Longitudinal Electronic Health Records."

Kaplan, AlanD↗

HyRAM+ (Hydrogen Plus Other Alternative Fuels Risk Assessment Models) v.5.1.1

HyRAM+ is a software toolkit for conducting quantitative risk assessment (QRA) and consequence modeling for hydrogen and other alternative fuels infrastructure and transportation systems. HyRAM+ contains validated, simplified release behavior models, a standardized QRA approach, and engineering models and generic data relevant to hydrogen installations. HyRAM (hydrogen-only) versions 1.0 to 3.1 were developed by Sandia for the U.S. Department of Energy (DOE) Hydrogen and Fuel Cell Technologies Office (HFTO). The U.S. DOE Vehicle Technologies Office (VTO) and U.S. Department of Transportation (DOT) Pipeline and Hazardous Material Safety Administration (PHMSA) contributed to the development of HyRAM+ version 4.0 regarding the addition of methane (natural gas) and propane 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. SAND2021-10862 O

Groth, Katrina↗

Report of the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

This report summarizes insights from the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science, which convened more than 40 experts from national laboratories, academia, industry, and community organizations to chart a path toward more powerful, sustainable, and collaborative scientific software ecosystems. To address urgent challenges at the intersection of high-performance computing (HPC), AI, and scientific software, participants envisioned agile, robust ecosystems built through socio-technical co-design—the intentional integration of social and technical components as interdependent parts of a unified strategy. This approach combines advances in AI, HPC, and software with new models for cross-disciplinary collaboration, training, and workforce development. Key recommendations include building modular, trustworthy AI-enabled scientific software systems; enabling scientific teams to integrate AI systems into their workflows while preserving human creativity, trust, and scientific rigor; and creating innovative training pipelines that keep pace with rapid technological change. Pilot projects were identified as near-term catalysts, with initial priorities focused on hybrid AI/HPC infrastructure, cross-disciplinary collaboration and pedagogy, responsible AI guidelines, and prototyping of public-private partnerships. This report presents a vision of next-generation ecosystems for scientific computing where AI, software, hardware, and human expertise are interwoven to drive discovery, expand access, strengthen the workforce, and accelerate scientific progress.

97 MATHEMATICS AND COMPUTING↗

Coupling subsurface and above-surface models for optimizing the design of borefields and district heating and cooling systems in the presence of varying water-table depth. In: Proceedings, 46th Workshop on Geothermal Reservoir Engineering

Dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes, without flow of groundwater. On the other hand, detailed simulation tools for subsurface heat and mass transfer exist, but these fall short in simulating above-surface energy systems. To support the design and operation of such systems, we have developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the ground. For the first, we use the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, we use the TOUGH simulator. TOUGH can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. In previous work, we described the coupling of these software packages, including how time-dependent boundary conditions for the borehole walls are synchronized for use in Modelica and TOUGH. We verified that the coupled Modelica/TOUGH code produced consistent results with the original Modelica code for an idealized problem in which heat transfer was purely by conduction in a uniform geologic medium. Here, we examine less idealized problems for which TOUGH’s advanced capabilities for modeling fluid flow are required. The first problem has a shallow vadose zone, and the second problem has a thicker vadose zone with a water-table depth that varies in time, which requires a fine vertical grid discretization for the TOUGH model.

Doughtry, Christine↗

DECOVALEX-2023: Task F1 Final Report

DECOVALEX-2023 Task F is a comparison of models and methods for post-closure performance assessment (PA) of a deep geologic repository for radioactive waste. The general aims of Task F are to build confidence in the models, methods, and software used for PA and to stimulate additional research and development in PA methodologies. The task objectives are to motivate development of PA modelling skills and capabilities, to examine the influence of model choices on calculated repository performance, and to compare the uncertainties introduced by model choices to other sources of uncertainty. Task F involves no actual experiment or site. It is a PA modelling exercise that requires the conceptual development of hypothetical repository designs and geologic settings. Because three of the teams were interested in salt and the rest of the teams were interested in crystalline rock, Task F was split into two branches: Task F1 for crystalline rock and Task F2 for salt. This report is for Task F1, crystalline rock. Teams from seven countries (Canada, Czech Republic, Germany, Korea, Sweden, Taiwan, and United States) participated in Task F1. The teams worked together to define the features, events, and processes of the reference case repository and established a set of performance measures. In addition, they defined a set of benchmark problems designed to test and compare modelling capabilities for fracture flow and transport at different scales. The repository design and benchmark problems are documented in a Task Specification that evolved over time as the group honed the specifications. The benchmark problems verified that each team can aptly model flow and transport in fractured media in 1-, 2-, and 3-dimensions. Two general approaches were used for the 3-dimensional benchmarks: discrete fracture network (DFN) and equivalent continuous porous medium (ECPM). DFN modelling involves explicit meshing of each fracture while ECPM modelling aims to capture the effective porosity and directional permeability of each cell in a space-filling mesh as affected by intersecting fractures. In some models, a combination of the two is used, i.e., DFN for large known fractures and ECPM for the rest of the domain. Transport is solved by using either the advection-dispersion equation or particle tracking. Although some variation is observed among model breakthrough curves in the benchmark problems, there is strong agreement in breakthrough behaviour up to at least the 75 th percentile for all benchmarks. At the 90 th percentile, breakthrough results show larger differences, suggesting several models retain substantially higher fractions of tracer in regions of slower moving water. In addition to the flow and transport benchmarks, several teams completed the source term benchmark, verifying capabilities for modelling radionuclide decay and ingrowth, waste package breach, instant release fractions, fuel matrix degradation rates, and radionuclide solubility limitations. The reference case is conceptualized as a generic spent fuel repository at a depth of 450 m in fractured crystalline rock. The repository has 50 parallel backfilled drifts, each with 50 deposition holes 6 m apart. Each deposition hole contains a 4-PWR waste package and bentonite buffer. The rock domain is 5 km in length, 2 km in width, and 1 km in depth. It has 6 deterministic fractured deformation zones and a multitude of stochastic fractures. Teams generally used the ECPM approach for the entire rock or a hybrid approach in which the deterministic fracture zones are modelled with a DFN and the rest of the rock is modelled by ECPM. Of the reference case problems specified, only the results of the initial reference case problem are compared in this report. The initial problem focuses on transport from the deposition holes to the surface, i.e., it neglects waste package performance. Tracers are released at all waste package locations at time zero and tracked for their releases to the near field and ground surface. The water fluxes calculated at the ground surface entry and exit regions of the domain are similar for all models except for two that have considerably lower fluxes. For tracer transport, large differences are observed among models in the magnitude of tracer transported. Much of the difference appears to be due to how the repository is implemented and hence the different degrees of repository simplification. Models that exclude the drifts, buffer, and backfill from the domain tend to show greater release of tracers and radionuclides from the repository. The initial study presented here indicates that major differences in modelling important processes within the repository (e.g., diffusion through buffer and backfill) can produce broadly different release and transport results, especially when those processes are excluded. Even for the models that included all specified features, events, and processes, the results show significant differences and demonstrate the importance of examining multiple modelling approaches in performance assessment. The differences in results observed in this study are expected to motivate teams to either increase complexity in future versions of the reference case models or to improve methods to account for the effects of simplified features and processes. Either way, future improvements in these models are expected to produce results that more closely agree.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

CHMMPY: A python package for constrained Hidden Markov Models

SAND2025-11909O chmmpy software analyzes multivariate timeseries data to detect patterns. It uses a Hidden Markov Model (HMM) and application-specific constraints that reflect known relationships among hidden states to accomplish this. The chmmpy software provides a generic framework for expressing application-specific constraints and supporting constrained HMM inference using optimization solvers. chmmpy is available on GitHub. 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.

Hart, William↗

N-S3 Cellular Vehicle-to-Everything (C-V2X) Cosimulation Framework [SWR-24-54]

This is a vehicular networking simulator designed to enable synchronized network simulation with vehicle traffic simulation software. The communications model is based on the 3GPP LTE-V2X Mode 4 protocol, but includes several other wireless network protocol models as well. This simulator includes both a V2X network simulation implemented in ns-3 as well as an interface to automatically configure, run, and interact with a set of ns-3 instances based on network size and available hardware. This software has been tested with Aimsun NEXT 2.0 simulator (with V2X SDK), but uses a generic interface for compatibility with any comparable vehicle traffic simulator across the HELICS co-simulation framework. This software is intended as a generalized extension to vehicle traffic simulation, and does not model any vehicle traffic on its own.

Wang, Qichao↗

Modeling Framework to Analyze Performance and Structural Reliability of Solid Oxide Electrolysis Cells

Solid oxide electrolysis cells (SOEC) have been receiving significant attention recently because of their high energy efficiency and fast hydrogen production. In this study a multi-physics model to simulate the SOEC performance and structural reliability of a state-of-the-art planar SOEC design was developed. The electrochemical reactions, fluid dynamics, species transport, electron transfer, and heat transfer were modeled in the commercial computational fluid dynamics (CFD) software STAR-CCM+. The thermomechanical analysis and the associated structural reliability evaluations were conducted using the commercial finite element analysis software ANSYS. The electrochemistry model was validated by using the experimentally obtained current-voltage (I-V) characteristics of the electrode-supported SOECs. The reliability analysis using a risk-of-rupture approach showed low failure probabilities under standard operating conditions considered in this study. For cells operated at voltages well above a thermoneutral voltage, the reliability evaluations indicated a potential risk of cell failure, but the damage was concentrated locally in specific areas of the cell which typically do not lead to total loss of cell function. The presented approach provides insights for evaluating representative cell and stack performances and structural reliability without intensive testing and for developing optimally performing and structurally reliable SOECs for efficient hydrogen generation.

25 ENERGY STORAGE↗

msdlive-cli-distro

MSD-LIVE, the MultiSector Dynamics – Living, Intuitive, Value-adding, Environment, is a flexible and scalable data and code management system combined with a distributed computational platform that will enable MSD researchers to document and archive their data, run their models and analysis tools, and share their data, software, and multi-model workflows within a robust Community of Practice. MSD-LIVE will facilitate a new open, collaborative, resource-rich, technology-facilitated, community-driven way of doing MSD research.

Lansing, Carina↗

Solar+ Optimizer: A Model Predictive Control Optimization Platform for Grid Responsive Building Microgrids

With the falling costs of solar arrays and battery storage and reduced reliability of the grid due to natural disasters, small-scale local generation and storage resources are beginning to proliferate. However, very few software options exist for integrated control of building loads, batteries and other distributed energy resources. The available software solutions on the market can force customers to adopt one particular ecosystem of products, thus limiting consumer choice, and are often incapable of operating independently of the grid during blackouts. In this paper, we present the “Solar+ Optimizer” (SPO), a control platform that provides demand flexibility, resiliency and reduced utility bills, built using open-source software. SPO employs Model Predictive Control (MPC) to produce real time optimal control strategies for the building loads and the distributed energy resources on site. SPO is designed to be vendor-agnostic, protocol-independent and resilient to loss of wide-area network connectivity. The software was evaluated in a real convenience store in northern California with on-site solar generation, battery storage and control of HVAC and commercial refrigeration loads. Preliminary tests showed price responsiveness of the building and cost savings of more than 10% in energy costs alone.

14 SOLAR ENERGY↗

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗

Dark Energy Survey Year 6 Results: Point-Spread Function Modeling

We present the point-spread function (PSF) modeling for weak lensing shear measurement using the full six years of the Dark Energy Survey (DES Y6) data. We review the PSF estimation procedure using the PIFF (PSFs In the Full FOV) software package and describe the key improvements made to PIFF and modeling diagnostics since the DES year three (Y3) analysis: (i) use of external Gaia and infrared photometry catalogs to ensure higher purity of the stellar sample used for model fitting, (ii) addition of color-dependent PSF modeling, the first for any weak lensing analysis, and (iii) inclusion of model diagnostics inspecting fourth-order moments, which can bias weak lensing measurements to a similar degree as second-order modeling errors. Through a comprehensive set of diagnostic tests, we demonstrate the improved accuracy of the Y6 models evident in significantly smaller systematic errors than those of the Y3 analysis, in which all g band data were excluded due to insufficiently accurate PSF models. For the Y6 weak lensing analysis, we include g band photometry data in addition to the riz bands, providing a fourth band for photometric redshift estimation. Looking forward to the next generation of wide-field surveys, we describe several ongoing improvements to PIFF, which will be the default PSF modeling software for weak lensing analyses for the Vera C. Rubin Observatory’s Legacy Survey of Space and Time.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Cubit for MCNP Unstructured Mesh Analysis of Oktavian Benchmarks

The Monte Carlo N-Particle (MCNP) transport code developed by Los Alamos National Laboratory (LANL) can be used to transport various particles across user defined three dimensional (3D) geometries. Traditionally, these geometries are created as constructive solid geometry (CSG), involving the use of Boolean operators on defined surfaces to create 3D regions known as cells. A newer method of geometry definition in the MCNP code is unstructured mesh (UM) embedded within a CSG cell using the universe and fill repeated-structure features. An MCNP UM calculation requires an MCNP input file and mesh geometry file. The MCNP code cannot be used to generate UM geometry models. A computer-aided design (CAD) software is typically used to construct a solid geometry model, and a CAD file is then imported into a mesh generation software to prepare and generate a mesh model. Some mesh generation software packages have the ability to create a solid geometry and thus a separate CAD software for creating a CAD model is not needed. In this work, Cubit, a geometry creation and meshing software developed by Sandia National Laboratories, is used to construct UM models for MCNP simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Uncertainty Quantification in GADRAS Inverse Modeling

The Gamma Detector Response and Analysis Software (GADRAS) package includes an inverse modeling tool that is helpful in identifying characteristics of unknown radioactive materials. Traditionally, uncertainties in this analysis were derived solely from measurement data quality and the fit of synthetic spectra. This paper aims to rigorously quantify additional sources of uncertainty, focusing on uncertainties arising from measurements being analyzed, Detector Response Function (DRF) characterization, and DRF extrapolation. Applying these findings to the BeRPBall benchmark data set, we demonstrated the impact of these uncertainties on plutonium and polyethylene estimates. The results underscore the importance of incorporating diverse uncertainty sources to enhance the accuracy and reliability of GADRAS’s inverse modeling capabilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

MSU Disentanglement Analysis Software

This software is used to disentangle the forced-versus-unforced components of tropospheric temperature change over the satellite era (after 1979) using maps of surface temperature change as a predictor. In general, the software assembles training datasets (from pre-computed surface temperature trend maps and domain averaged tropospheric warming rates), trains statistical/machine learning (ML) algorithms, applies the trained statistical/ML model to climate model data and observations, and then saves the results. A leave-one-out approach is used in which the statistical/ML models are iteratively trained on (N- 1) climate model and then applied to the remaining climate model (and observations). Each model includes a large ensemble (i.e., >10) of model simulations. The software relies on scikit-learn ridge regression, PLS regression, and neural network algorithms.

Po-Chedley, StephenD↗

Joint Analysis of Program Data Representations using Machine Learning for Improved Software Assurance and Development Capabilities

We explore the use of multiple deep learning models for detecting flaws in software programs. Current, standard approaches for flaw detection rely on a single representation of a software program (e.g., source code or a program binary). We illustrate that, by using techniques from multimodal deep learning, we can simultaneously leverage multiple representations of software programs to improve flaw detection over single representation analyses. Specifically, we adapt three deep learning models from the multimodal learning literature for use in flaw detection and demonstrate how these models outperform traditional deep learning models. We present results on detecting software flaws using the Juliet Test Suite and Linux Kernel.

97 MATHEMATICS AND COMPUTING↗

Using CUBIT to Create Unstructured Mesh Models for MCNP Simulations

The Monte Carlo N-Particle (MCNP) transport code version 6 (also known as MCNP6) has the capability for tracking particles on unstructured mesh (UM) geometry models embedded into constructive solid geometry (CSG) cells. This feature has been developed for performing calculations of complex geometry models because creating CSG models is a time-consuming and error-prone process as the complexities of geometries increase. An MCNP UM calculation requires UM geometry input files. The UM capability was originally designed to work with UM models created with the Abaqus/CAE software and ASCII input files that it generates. The Abaqus-formatted input files needed for MCNP UM calculations must have the correct Abaqus syntax and meet the additional MCNP requirements. Several software packages can generate a UM model formatted as an Abaqus input file. Cubit, the Sandia National Laboratory automated mesh generation toolkit, can generate a UM model formatted as an Abaqus input file. However, the Abaqus input files created by Cubit cannot be used for MCNP simulations. A Python script has been developed to convert an Abaqus file created by Cubit to an Abaqus file that the MCNP code can process. This report describes the process of using Cubit to create UM models for MCNP calculations.

97 MATHEMATICS AND COMPUTING↗