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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The Viskores User's Guide (V.1.0)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created Viskores: the visualization toolkit for multi-/many-core architectures. Viskores supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. Viskores also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although Viskores provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Viskores User's Guide, Release 1.1

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created Viskores: the visualization toolkit for multi/many-core architectures. Viskores supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. Viskores also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although Viskores provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Review of the Multiple-Readout Concept and Its Application in an Integrally Active Calorimeter

A comprehensive multi-jet physics program is anticipated for experiments at future colliders. Key physics processes necessitate detectors that can distinguish signals from W and Z bosons and the Higgs boson. Typical examples include channels with or pairs and processes involving new physics in those cases where neutral particles must be disentangled from charged ones due to the presence of W or Z bosons in their final states. Such a physics program demands calorimetric energy resolution at or beyond the limits of traditional calorimetric techniques. Multiple-readout calorimetry, which aims to reduce fluctuations in energy measurements of hadronic showers, is a promising approach. The first part of this article reviews dual- and triple-readout calorimetry within a mathematical framework describing the underlying compensating mechanism. The second part proposes a potential implementation using an integrally active and total absorption detector. This model serves as the basis for several Monte Carlo studies, illustrating how the response of a multiple-readout calorimeter depends on construction parameters. Among the layouts considered, one configuration operating in triple-readout mode shows the potential to achieve an energy resolution approaching .

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Solving the Grid Optimization Competition Challenge 3 Problem

The Grid Optimization Competition Challenge 3 Problem posed a multiperiod security-constrained unit commitment problem with base-case AC power flow. The problem formulation includes binary unit commitment decisions, nonlinear AC power flow and balance, dispatchable loads, and linearized contingency real power flow, among other features. This talk will present a modified consensus ADMM algorithm, which splits the problem into mixed-integer linear and nonlinear components, as a heuristic solution method for this large-scale mixed integer nonlinear program. We will present some computational results from the competition for our implementation and reflect on the challenges of participating the grid optimization competition.

AC power flow↗
DOE OSTI2024

Batched Sparse Linear Algebra Phase 2

The purpose of the work was to help LLNL develop a broadly applicable set of capabilities that focus on batched sparse linear functionality and its software implementation. The enablement occurred in a broader scope of the Exascale Computing Program (ECP) with an eye on the xSDK collection of applications and libraries. These served as the main dissemination targets and in the end benefitted from this project’s outcomes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Procurement Analysis Tool (PAT)

This a poster on PAT for the CESA National Energy Summit for States: Navigating Energy Trends and Federal Programs Conference.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Low Precision and Efficient Programming Languages for Sustainable AI: Final Report for the Summer Project of 2024

This document contains all relevant material generated during the authors' summer internship at NREL in 2024. This report shows how to improve energy efficiency of a few code samples by using low-precision data types combined with mixed-precision algorithms. The main applications considered here are (i) linear system solvers using mixed precision, and (ii) neural networks using mixed precision. This report also discusses how programming languages affect energy consumption of algorithms, energy metrics for a code and tools, and the available current software and hardware infrastructure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper II: Local Geometry and Metric Structure

This paper develops the geometric sector of the replication-driven cosmogenesis framework introduced in Paper I. Starting from a pre-geometric spectral substrate and a minimal set of replication axioms, we show how coherent self-replicating units generate a spatial adjacency graph whose continuum limit acquires an effective Riemannian structure. The replication dynamics determines a characteristic correlation length that seeds the local metric, while overlap relations among coherent units produce an isotropic neighborhood geometry with an emergent dimensionality $d_{\rm eff}\simeq 3$ across a broad range of replication factors. As replication slows and causal order stabilizes, a limiting signal speed $c_\ast$ appears, providing the basis for the Lorentzian structure of spacetime without assuming a pre-existing light cone. We derive conditions under which the adjacency graph converges to a smooth three-dimensional manifold, describe the transition from Euclidean to Lorentzian propagation, and identify geometric invariants controlled by the replication parameters. This work establishes the geometric and causal layer of the replication cosmogenesis program, bridging the spectral axioms of Paper I to the cosmological dynamics explored in Paper III.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Advanced Computing Annual Report 2025 [Slides]

In Fiscal Year (FY) 2025, the National Laboratory of the Rockies (NLR) continued to advance computing as a cornerstone of energy innovation, expanding the Kestrel high-performance computing (HPC) system to 56 peak petaflops. This growth strengthened Kestrel's role as a national asset for applied energy research, enabling larger, more complex simulations and accelerating the integration of artificial intelligence (AI) methods across the laboratory's computing portfolio. In FY 2025, AI was a component of most projects running on Kestrel, underscoring its central role in modern energy science and engineering. Kestrel supported a broad and diverse set of 507 modeling and simulation projects, engaging 855 researchers across the U.S. Department of Energy's (DOE's) Office of Critical Minerals and Energy Innovation (CMEI) portfolio and other offices, as well as partners from industry, academia, and utilities. These efforts span critical materials discovery, energy systems modeling, grid modernization, advanced manufacturing, and other areas essential to strengthening U.S. energy security and competitiveness. Together, these collaborations produced 708 technical outputs, including 293 peer-reviewed publications, reflecting both the depth and impact of the science enabled by NLR's computing capabilities. This year's report highlights the growing importance and benefit of AI throughout NLR's research programs and features work by early career researchers who are helping shape the future of computing-enabled energy innovation. Explore these sections and the many project successes captured in the pages that follow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Practical Probabilistic Programming

Recent advances in probabilistic programming languages (PPLs) have provided the capability for exact inference: computing a closed-form probability distribution for a given probabilistic program. In particular, the new language Roulette uses a language oriented programming (LOP) approach, wherein analysts build new programming languages on top of a set of primitives provided by Roulette, which then translates these structures into a weighted model counting problem which can be solved by automated reasoning tools. However, because Roulette provides few convenience features, developing these new languages is challenging even for expert users. We developed a standard library of common probability functions for Roulette with the goal of improved usability. This included approximation of continuous probability density functions using discrete probability mass functions. We demonstrated this approach by modeling a cosmic ray striking a RAM controller. We found that Roulette provides a powerful interface for highly expressive probabilistic programs to be generated. In collaboration with the NNSA Advanced Simulation and Computing program, which resulted in development of a tool called Circulette, we were able to model complex circuits expressed in Verilog using probabilistic programs with an expressivity not previously possible. Our research question that motivated the development of a Roulette standard library was to determine whether non-experts could use a PPL to model relevant problems regarding radiation effects on microelectronics. This standard library improved the expressivity of Roulette by implementing common probability density functions, mathematical operators on distributions, and support for empirical distributions. While Roulette is a powerful modeling language, the untyped, LOP approach makes error messages difficult to understand and requires expert aid. We recommend further research on Roulette, especially with its error messages, to enable improved usability. At the same time, this project demonstrated that for users familiar with Roulette and the LOP approach, Roulette provides powerful new capabilities that can be integrated with other Sandia modeling capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Novel Relativistic Electronic Structure Theories for Actinide-Containing Compounds

Actinides of importance to basic energy sciences contain electrons moving at speed comparable to the speed of light. Reliable computational simulation of these electrons and hence actinide chemistry requires accurate description of relativistic effects. The present project advances computational actinide chemistry with development of new methodologies, algorithms, and computer programs in relativistic quantum chemistry, as well as applications to actinide chemistry and spectroscopy. A new “electrons-only” exact two-component approach has been developed to provide efficient treatments of relativistic effects, while maintaining chemical accuracy. New computational algorithms developed here extend the applicability of relativistic electron-correlation methods to larger molecules. The method-development work in this project also features the first implementation of analytic gradient technique for relativistic electron-correlation methods, which provides significantly enhanced ability to compute properties for molecules containing actinides. The applicability and usefulness of these new methods and computer programs have been demonstrated in calculations of actinide-containing molecules to facilitate understanding of actinide chemistry and spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Basic Research Needs for Inverse Methods for Complex Systems under Uncertainty

Inverse problems, which aim to infer unknown properties of a system using experimental and observational data, are central to addressing many of the U.S. Department of Energy’s (DOE) most critical scientific and engineering challenges. Accurate, computationally efficient, and data-efficient solutions to inverse problems are essential for advancing DOE mission-critical science drivers, including analyzing data from large-scale experimental facilities, optimizing fusion reactor performance, accelerating materials discovery, enhancing geophysical imaging, improving wildfire predictions, and enabling autonomous systems and digital twins. However, these problems are becoming increasingly complex, often involving nonlinear, highdimensional, and interconnected systems and models that span multiple physics and scales, while relying on data with varying quantity, quality, and information content. Compounding these challenges is the uncertainty inherent in DOE-relevant systems, where errors in inputs, noise in data, incompleteness of data, and discrepancies between models and reality constrain the accuracy and precision of solutions. At the same time, the convergence of recent scientific computing trends—scientific machine learning, artificial intelligence, and computing advances such as exascale computing—is creating unprecedented opportunities for tackling these challenges. The cross-cutting nature of inverse problems, combined with their growing complexity and rapidly evolving data and algorithmic demands, strongly motivates the formulation of a prioritized research agenda to maximize their capabilities and impact. In response to this need, DOE’s Advanced Scientific Computing Research (ASCR) program in the Office of Science convened the Workshop on Basic Research Needs for Inverse Problems for Complex Systems Under Uncertainty in June 2025. This workshop brought together experts across disciplines to identify grand challenges and major opportunities in the field. Through collaborative discussions, the workshop defined transformative research directions aimed at addressing the mathematical, statistical, and computational challenges posed by inverse problems under uncertainty. As a result of these efforts, four priority research directions (PRDs) were identified to guide future research and development in this area. These PRDs, summarized below, represent a roadmap for advancing the foundational science and mathematics of inverse problems, enabling robust, scalable, and uncertainty-aware solutions that are critical for DOE applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Cybersecurity Standards, Certification, and Best Practices for DERs

Distributed energy resources (DERs) are becoming increasingly important to the electric grid, including solar energy systems. However, DERs also introduce new cybersecurity risks, including those posed by cloud computing. Standards harmonization is essential for ensuring that DERs are secure and can be safely integrated into the grid. This panel will discuss cyber standards harmonization for solar security. The panel will feature experts from the S2G Program, National Labs and Industry who will discuss the following topics: the cybersecurity risks and future benefits posed by ubiquitous solar energy systems, the development and implementation of cloud-based security solutions for DERs, including solar energy systems, the challenges and opportunities for harmonizing DER cybersecurity standards, and Cyber Informed Engineering and the solar security implementations The panel will also discuss the following specific initiatives: the S2G Program's DER Cybersecurity Framework, UL's DER Cybersecurity Certification Program, and IEEE 1547 Updates. The panel will conclude with a discussion of the future of standards harmonization for DER cybersecurity.

14 SOLAR ENERGY↗
DOE OSTI2026

Watching the Watchers with Verified Formal-Assurance Tools (Abbreviated Final Report)

The “Watching the Watchers” project studied the problem of establishing assurance cases for tools that are used to assure other things. Specifically, we were interested in understanding the tools and techniques one could apply to software to build an assurance case to evaluate their applicability, difficulty, level of assurance provided, and scalability. To do so we chose a set of use cases of relevance to LLNL and our various DOE and non-DOE partners and developed demonstrators to perform this evaluation. Our key focal point was around additive manufacturing problems and assurance gaps that we identified in the additive manufacturing workflow from start to completion. We also explored other areas related to AI, data analysis, and concurrent programming. Follow-on research is planned to take our prototypes from this project and adapt and mature them to fit LLNL mission applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

ACOPF Transmission Switching Using Open-Source MINLP Solvers

The optimal transmission switching (OTS) problem with AC physics represents a mixed integer non-linear non-convex optimization problem which can provide benefits to transmission level power system operations. In this paper we benchmark a set of open-source mixed integer non-linear programming (MINLP) solvers on the OTS problem with AC physics using the pglib set of power system test cases. Results characterizing the performance of the different solvers are reported and discussed.

ACOPF↗
DOE OSTI2025

Summary Report Of The FY25 Computational Fluid Dynamics Verification And Validation Exercises In The Advanced Reactor Technologies - Gas-cooled Reactor Program

Verification and Validation (V&V) of numerical tools is critical for ensuring reasonable predictions during design, safety analysis, and licensing. Recent work in the Advanced Reactor Technologies - Gas-cooled Reactor (ART-GCR) program has focused on V&V of common Computational Fluid Dynamics (CFD) tools that are used within the Untied States. This report presents an update on these CFD V&V activities. These Generation IV Forum (GIF) Very High Temperature Reactor (VHTR) Computational Methods, Validation, and Benchmarking (CMVB) is an international organization dedicated to the verification and validation of High Temperature Gas-Cooled Reactor (HTGR) simulation tools. Participation in the CMVB provides additional value to the V&V activities, as it allows for access to a wider range of data, and provides valuable benchmarking exercises. Three HTGR phenomena are targeted: Reactor Cavity Cooling System (RCCS) performance, core bypass flow, and lower plenum mixing. Simulations of the University of Wisconsin-Madison (UW-Madison) RCCS facilities are performed with Reynolds Averaged Navier-Stokes (RANS) in StarCCM+. Results are compared for both forced and natural convection conditions, with both exhibiting good agreement with experimental measurements. The Idaho National Laboratory (INL) matched index of refraction (MIR) and Korean Atomic Energy Research Institute (KAERI) bypass flow expeirments are used to validation CFD predictions of bypass flow. Simulations are performed with RANS in StarCCM+ and with Large Eddy Simulation (LES) in NekRS. Finally, preliminary simulations of the Institute of Nuclear and New Energy Technology (INET) lower plenum mixing facilities are presented. Initial work has developed models with LES, RANS, and porous media models. These preliminary models are presented and compared to each other to gauge differences in predictions with each of the three methods.

and Benchmarking (CMVB)↗
DOE OSTI2024

SEAS Communication Engine: An Extensible, Flexible Wrapper for Co-Simulation Agents

When modeling and analyzing the power grid and other large scale systems, researchers often express scenarios as optimization problems and feed them into advanced software solvers. In order to allow multiple solvers to communicate with each other and share data from different domains, the National Renewable Energy Laboratory (NREL) and associated Department of Energy (DOE) labs have developed a software framework called the Hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS). HELICS allows cosimulation via a collection of client libraries for different languages that can be called from the appropriate optimization software. However, these client libraries do not provide a higher level of abstraction beyond reading and writing data off of the shared HELICS bus. In this paper, we describe a new software library called the SEAS Communication Engine that exposes a higher-level API for running cosimulation problems. The SEAS Engine provides a class-based abstraction on top of the Python HELICS client, in order to allow users to implement their domain-specific cosimulations without needing to interact with core HELICS primitives. This will make adoption of HELICS and cosimulation in general easier, by exposing a simpler API. In the second part of the paper, we validate our library on a collection of different simulation examples, including the canonical IEEE 13 Bus Feeder. Lastly, we demonstrate using the SEAS Engine to directly call domain-specific code written in the Julia programming language. Our hope is that this will serve as a template for easily calling software in different programming languages via the SEAS Engine, thereby avoiding code duplication and complexity.

co-simulation↗