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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Fast Linearized Coronagraph Optimizer (FALCO) I: A Software Toolbox for Rapid Coronagraphic Design and Wavefront Correction

The Fast Linearized Coronagraph Optimizer (FALCO) is an open-source toolbox of routines for coronagraphic focal plane wavefront correction. The goal of FALCO is to provide a free, modular framework for the simulation or testbed operation of several common types of coronagraphs. FALCO includes routines for pair-wise probing estimation of the complex electric field and Electric Field Conjugation (EFC) control, and we ask the community to contribute other wavefront correction algorithms. FALCO utilizes and builds upon PROPER, an established optical propagation library. The key innovation in FALCO is the rapid computation of the linearized response matrix for each deformable mirror (DM), which facilitates re-linearization after each control step for faster DM-integrated coronagraph design and wavefront correction experiments. FALCO is freely available as source code in MATLAB at github.com/ajeldorado/falco-matlab and will be available later this year in Python 3 at github.com/ajeldorado/falco-python.

Shaklan, Stuart B.↗
NASA NTRS2011

Closing the Gap Between Specification and Programming: VDM++ and SCALA

We argue that a modern programming language such as Scala offers a level of succinctness, which makes it suitable for program and systems specification as well as for high-level programming. We illustrate this by comparing the language with the Vdm++ specification language. The comparison also identifies areas where Scala perhaps could be improved, inspired by Vdm++. We furthermore illustrate Scala's potential as a specification language by augmenting it with a combination of parameterized state machines and temporal logic, defined as a library, thereby forming an expressive but simple runtime verification framework.

programming↗
DOE OSTI2020

A cross-sectional aeroelastic analysis and structural optimization tool for slender composite structures

A fully open-source available framework for the parametric cross-sectional analysis and design optimization of slender composite structures, such as helicopter or wind turbine blades, is presented. The framework—Structural Optimization and Aeroelastic Analysis (SONATA)—incorporates two structural solvers, the commercial tool VABS, and the novel open-source code ANBA4. SONATA also parameterizes the design inputs, postprocesses and visualizes the results, and generates the structural inputs to a variety of aeroelastic analysis tools. It is linked to the optimization library OpenMDAO. This work presents the methodology and explains the fundamental approaches of SONATA. Structural characteristics were successfully verified for both VABS and ANBA4 using box beam examples from literature, thereby verifying the parametric approach to generating the topology and mesh in a cross section as well as the solver integration. The framework was furthermore exercised by analyzing and evaluating a fully resolved highly flexible wind turbine blade. Computed structural characteristics correlated between VABS and ANBA4, including off-diagonal terms. Stresses, strains, and deformations were recovered from loads derived through coupling with aeroelastic analysis. The framework, therefore, proves effective in accurately analyzing and optimizing slender composite structures on a high-fidelity level that is close to a three-dimensional finite element model.

42 ENGINEERING↗
DOE OSTI2022

Scalable Gaussian Processes, GPyTorch Application Benchmarking, and Targeted Adaptive Design (TAD) on ThetaGPU

We aim at showcasing the scalability of Gaussian Process (GP). The naive GP implementation scales cubically with data size, which can be prohibitive, so GP has not heretofore been considered suitable for very large-scale problem settings. We take advantage of GPyTorch, a library for scalable GPs built on top of PyTorch that incorporates GPU acceleration. With GPyTorch, one can achieve nearly linear scaling with structured kernel interpolation (SKI) and constant-time predictive covariances computation with LanczOs Variance Estimates (LOVE) while preserving accuracy. We also take advantage of the computational power of ThetaGPU, a supercomputer of Argonne Leadership Computing Facility (ALCF). In addition, we implement a scalable, GPU-ready version of Targeted Adaptive Design (TAD), a GP-based data-driven algorithm that efficiently searches the control space of an advanced manufacturing experiment for settings capable of producing a required design within a specified tolerance, despite the poorly known mapping from control settings to design. We finally show our benchmarking for GPyTorch and TAD performance on CPU vs. ThetaGPU and discuss the results and implications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A cross-platform execution engine for the quantum intermediate representation

Hybrid languages like the quantum intermediate representation (QIR) are essential for programming systems that mix quantum and conventional computing models, while execution of these programs is often deferred to a system-specific implementation. Here, we develop the QIR Execution Engine (QIR-EE) for parsing, interpreting, and executing QIR across multiple hardware platforms. QIR-EE uses LLVM to execute hybrid instructions specifying quantum programs and, by design, presents extension points that support customized runtime and hardware environments. We demonstrate an implementation that uses the XACC quantum hardware-accelerator library to dispatch prototypical quantum programs on different commercial quantum platforms and numerical simulators, and we validate execution of QIR-EE on IonQ, Quantinuum, and IBM hardware. Our results highlight the efficiency of hybrid executable architectures for handling mixed instructions, managing mixed data, and integrating with quantum computing frameworks to realize cross-platform execution.

LLVM↗
DOE OSTI2020

Building a custom high-throughput platform at the Joint Genome Institute for DNA construct design and assembly—present and future challenges

Abstract The rapid design and assembly of synthetic DNA constructs have become a crucial component of biological engineering projects via iterative design–build–test–learn cycles. In this perspective, we provide an overview of the workflows used to generate the thousands of constructs and libraries produced each year at the U.S. Department of Energy Joint Genome Institute. Particular attention is paid to describing pipelines, tools used, types of scientific projects enabled by the platform and challenges faced in further scaling output.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Versatile Simulated Data Transport Layer for in Situ Workflows Performance Evaluation

In situ processing does not only allow scientific applications to face the explosion in data volume and velocity but also to address the time constraints of many simulation-analysis workflows by providing scientists with early insights about their applications at runtime. Multiple frameworks implement the concept of a data transport layer (DTL) to enable such in situ workflows. These tools are very versatile, directly or indirectly access the data generated on the same node, another node of the same compute cluster, or a completely distinct node, and allow data publishers and subscribers to run on the same computing resources or not. This versatility puts on researchers the onus of taking key decisions related to resource allocation and how to transport data to ensure the most efficient execution of their in situ workflows. However, domain scientists and workflow practitioners lack the appropriate tools to assess the respective performance of particular design and deployment options. In this paper we introduce a versatile simulated DTL designed to provide researchers with insights on the respective performance of different execution scenarios of in situ workflows. This open-source, standalone library builds on the SimGrid toolkit and can be linked to any SimGrid-based simulator. It facilitates the evaluation of the performance behavior, at scale, of different data transport configurations and the study of the effects of resource allocation strategies. We demonstrate the scalability, versatility, and accuracy of this simulated DTL by reproducing the execution of two synthetic benchmarks and of a real-world in situ workflow composed of an MPI application and a parallel data analysis. Results of simulations run on a single core show that the proposed library can simulate the interactions of tens of thousands of simulated processes deployed on two interconnected commodity clusters in a few seconds, and the execution by a thousand simulated processes of an in situ workflow in less than three minutes.

Suter, Fred [ORNL] (ORCID:0000000319021955)↗
DOE OSTI2021

singularity-opac

singularity-opac is a library for providing a unified interface for opacities, emissivities, and scattering cross-sections for materials and use in simulation codes. It is designed to be performance portable and run on CPU and GPU.

Dolence, Joshua↗
DOE OSTI2021

Signature Analysis Utilizing a Dynamic Molten Salt Reactor Model for MC&A

Moving from traditional fixed fuel nuclear reactor systems to a mobile, dynamic fuel system that has dissolved special nuclear material in a molten salt is a paradigm shift in several respects. One major consideration is how to develop effective nuclear material controls and accounting for these novel reactor systems. The Molten Salt Reactor Experiment is one example of a critical molten salt system and provided a significant reference library based on the documented effort. But it was low thermal power that was not intended to reflect a commercial scale electricity production design. Therefore, to facilitate and assist vendors with domestic licensing considerations, research is underway to identify methods that could be used for domestic safeguards approaches for these novel reactor systems. This research presents the results of a signature analysis of data generated from three simulated scenarios using the molten salt demonstration reactor model defined in the Transient Simulation Framework of Reconfigurable Modules. Each scenario provides 1 hour isotope inventories over a 180 day period. The scenarios investigated provide test cases to examine if direct gamma-ray spectroscopy of the fuel can be used to identify changes comparing a base case (no reactivity control and fixed fission contribution) to an insertion of reactivity (10 pcm no change in fission composition) and a change in fission composition. The analysis demonstrates that monitoring the total count rate in a highly collimated high-resolution photon energy spectrum is sensitive to perturbations imposed into the reactor model. The total photon count rate changes ≈2% for the fission composition change and ≈4.5% for the reactivity insertion compared to the base case. However, both scenarios show an increase in the total photon count rate. The total photon count rate can be used to identify changes due to power (number of fissions) but not due to a change in the material undergoing fission. To distinguish between the two cases of increased power, the photon spectrum would require an intensive analysis technique. A photon peak count rate ratio analysis could be used to identify changes in the fissile material fission generation in the core through identification of a static peak that shows little variation to the source of fission and a highly varying peak. The photon peak strength will ultimately be determined by the isotope’s fission yield. A preliminary analysis investigating the coupling of the isotope’s fission yield and its concentration in the fuel salt derived from the modeling has been performed. A ratio analysis of the photon peak count rates of 140 La to 99 Mo demonstrated that the reactivity insertion creates a distinct difference in the ratio compared to the fission composition change scenario.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1977

Research flight software engineering and MUST, an integrated system of support tools

Consideration is given to software development to support NASA flight research. The Multipurpose User-Oriented Software Technology (MUST) program, designed to integrate digital systems into flight research, is discussed. Particular attention is given to the program's special interactive user interface, subroutine library, assemblers, compiler, automatic documentation tools, and test and simulation subsystems.

Straeter, T. A.↗
NASA NTRS1996

Experimental Studies on a Compact Storage Scheme for Wavelet-based Multiresolution Subregion Retrieval

Wavelet transforms, when combined with quantization and a suitable encoding, can be used to compress images effectively. In order to use them for image library systems, a compact storage scheme for quantized coefficient wavelet data must be developed with a support for fast subregion retrieval. We have designed such a scheme and in this paper we provide experimental studies to demonstrate that it achieves good image compression ratios, while providing a natural indexing mechanism that facilitates fast retrieval of portions of the image at various resolutions.

Poulakidas, A.↗
NASA NTRS2006

SimScape Terrain Modeling Toolkit

This paper describes the SIMSCAPE middleware toolkit that has been developed recently to provide a common infrastructure for importing terrain model data from multiple data sources and making them available to simulation applications. The SIMSCAPE infrastructure simplifies the overall simulation design by eliminating the traditional need for custom terrain model interfaces to terrain data sources and simulation users. SIMSCAPE provides a collection of libraries and tools to use and manage terrain environment models within a wide range of simulation applications.

terrain↗
DOE OSTI2020

Long Reach Robotic Arm

The Accelerator Division at Fermilab began a robotics program, known as the AD Robotics Initiative. A multi-axis robotic arm was proposed to be included in the program. This summer internship, our team began the planning and design for this project, called the Long Reach Robotic Arm. The problem is that critical systems around the magnets require analysis when water leaks cause them to fail. However, the tightly compacted parts and the quadrupole magnet, weighing approximately 1,000 pounds, cause access viewing problems. The process of having to dismantle and remove the magnet is time-consuming; it is not an efficient solution. The goal for the Long Reach Robotic Arm was to extend and reach behind the component of the Main Injector while "snaking" around and avoiding obstructions. At the start of the project, my teammate, Amanda Hoeksema, and I coded a program in the C language that will determine the number of links and their respective lengths for the robot arm. After, we began the 3D CAD model of the robot arm, base, and counterweight system. The design of the Long Reach Robotic Arm provided a learning experience in learning how to code in the C programming language, using SDL libraries and understanding mechanical engineering.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Evaluation of a Reduced-Order Model for IBR Fault Response Representation via OEM Blackbox Models: Preprint

Driven by the need to capture the electromagnetic transients of transmission lines, inverter switching behavior, and detailed control systems, electromagnetic transient (EMT) studies have become increasingly important in industry, such as IBR interconnection study and fault study. However, original equipment manufacturer (OEM) inverter models typically include extensive parameters and proprietary settings that are unavailable to protection engineers. This paper introduces a data-driven, reduced-order model (ROM) developed as a PSCAD library component for use in EMT-based fault studies. The ROM replicates key OEM model behaviors without requiring detailed knowledge of control design or parameterization. The accompanying Python automation scripts streamline data generation, parameter fitting, and validation. The ROM's performance is demonstrated through comparison with both IEEE 2800-compliant and non-compliant OEM models in a real-world power system. Relay responses show nearly identical results, while simulation runtime is reduced by an average of 32.8\%, highlighting the ROM's practicality for protection engineers.

14 SOLAR ENERGY↗
DOE OSTI2023

CASTLE: Conflict Analysis Strategy Testing Laboratory Environment v.1.0.0

SAND2024-01743O The Conflict Analysis Strategy Testing Laboratory Environment (CASTLE) is a software framework that enables and simplifies building a novel, turn-based strategy game in which it can define its own rules, maps, pieces, and interactions. The software is for novice to experienced programmers with some knowledge of Unity3D, a tool used in game production. CASTLE includes a library of common game mechanics used for strategic wargames and traditional board games, such as cards, tokens, dice, and grid maps. It follows design principles popularized by the video game industry and uses singletons for managing portions of the code. CASTLE builds on Unity's component-based design and can respond to engine events during execution. Among the numerous user-friendly features: Build games quickly and cost-effectively Network in real-time and apply data to new games developed on the framework Host multiple participants online Connect rule- or machine learning-based agents to a CASTLE game to serve as opponents or to simulate games Collect data collection from players and in-game behaviors Create a survey to gather demographics or opinions from players Store data locally or save it to an external database through Representational State Transfer (REST) functions CASTLE, which was prototyped using Microsoft Azure, is also designed for easily distributing online games using popular cloud services. The multiplayer functionality includes an agent interface, allowing developers to construct AI players that can substitute for humans in any of the games. 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.

Fabian, Nathan↗
DOE OSTI2026

The ocean model for E3SM global applications: Omega version 0.1.0 – a new high-performance computing code for exascale architectures

This paper introduces Omega, the Ocean Model for E3SM Global Applications. Omega is a new ocean model designed to run efficiently on high performance computing (HPC) platforms, including exascale heterogeneous architectures with accelerators, such as Graphics Processing Units (GPUs). Omega is written in C and uses the Kokkos performance portability library. These were chosen because they are well-supported and will help future-proof Omega for upcoming HPC architectures. Omega will eventually replace the Model for Prediction Across Scales-Ocean (MPAS-Ocean) in the US Department of Energy's (DOE's) Energy Exascale Earth System Model (E3SM). Omega runs on unstructured horizontal meshes with variable-resolution capability and implements the same horizontal discretization as MPAS-Ocean. This work documents the design and performance of Omega Version 0.1.0 (Omega-V0), which solves the shallow water equations with passive tracers and is the first step towards the full primitive equation ocean model. On Central Processing Units (CPUs), Omega-V0 is 1.4 times faster than MPAS-Ocean with the same configuration. Omega-V0 is more efficient on GPUs than CPUs on a per-watt basis – by a factor of 5.3 on Frontier and 3.6 on Aurora, two of the world's fastest exascale computers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Structure–Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

The ability to tune material function through primary sequence is a defining feature of biological macromolecules, allowing precise control over structure and target interactions in complex aqueous environments. However, translating sequence–structure–function relationships to synthetic macromolecules is challenging due to their dispersity in sequence, conformation, and composition. Here, we report systematic studies of amphiphilic polymer chelators designed to probe how composition and patterning influence binding affinity and selectivity for rare earth elements (REEs), a series of technologically relevant metals with challenging separation profiles. A library of copolymers varying hydrophobic monomer composition and patterning was synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization, spanning statistical, gradient, and block architectures. REE binding was quantified using a high-throughput colorimetric assay, and reconstruction of polymer ensembles using kinetic stochastic simulations enabled quantitative comparisons of sequence heterogeneity, linking local monomer colocalization to emergent REE binding. Further, we investigated the role of different hydrophobic comonomers in tuning metal coordination, with binding trends linked to structural features that influence binding site desolvation. Complementary dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements showed that both polymer and monomer architecture modulate metal-induced conformational changes, and that multichain assembly behavior emerges beyond critical hydrophobic thresholds. Sequence control also altered REE selectivity, with nonmonotonic differences observed across compositionally identical polymers with different sequence architectures. Together, these findings establish design principles that connect polymer sequence and structure to binding performance, guiding the design of macromolecular chelators with enhanced affinity and selectivity for applications in separations, sensing, and catalysis.

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

A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy

Two‐dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. Despite extensive research and notable advancements, a fundamental understanding of MXenes’ phase diversity and its connection to their hierarchical precursors, including the intermediate MAX phases and the ancestral bulk phases, remains limited. Here, in this study, it is hypothesized that the atomic coordination environments adopted by transition metal and nonmetallic atoms in their three‐dimensional (3D) bulk precursors may persist in 2D MXenes to govern their phase diversity. Using high‐throughput modeling based on first‐principles density functional theory, a wide range of MXene phases is unveiled and comprehensively evaluate their relative stabilities across a large chemical space. The key to the approach lies in considering various atomic coordination environments drawn from four types of ancestral bulk phases. Through this comprehensive structural library of MXenes, general guiding principles are uncovered, such as a close alignment between the phase stability of MXenes and that of their 3D precursors. These findings introduce a new design strategy in which the atomic coordination environments in bulk phases can serve as reliable predictors for accessing the diverse structural landscape of MXenes.

MXenes↗