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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

A CFD Framework for Film Boiling and Quenching in Cryogenic Chilldown

Tests of cryogenic chilldown in a vertical stainless-steel tube are simulated using computational fluid dynamics (CFD). Subcooled liquid nitrogen enters a room-temperature tube at one end, resulting in film boiling and eventual quenching of the tube walls. A CFDbased modeling framework employing the mixture multiphase model was developed to simulate this chilldown process and was applied to validate it against experimental data. Extensive sensitivity studies have been performed to create a consistent modeling framework, and a range of test conditions are simulated to assess the modeling capability. The importance of the rewetting temperature and its relation to the foam limit temperature is discussed and considered in the CFD framework. The presented results demonstrate a qualitatively consistent representation of the film boiling and quenching regime. However, the quantitative accuracy of the simulations varies with the test conditions. In addition, simulated distributions of the vapor volume fraction are presented, but the current lack of experimental volume fraction data prevents comparisons.

Computational Fluid Dynamics↗
NASA NTRSDate not supplied

A CFD Framework for Film Boiling and Quenching in Cryogenic Chilldown

Tests of cryogenic chilldown in a vertical stainless-steel tube are simulated using computational fluid dynamics (CFD). Subcooled liquid nitrogen enters a room-temperature tube at one end, resulting in film boiling and eventual quenching of the tube walls. A CFDbased modeling framework employing the mixture multiphase model was developed to simulate this chilldown process and was applied to validate it against experimental data. Extensive sensitivity studies have been performed to create a consistent modeling framework, and a range of test conditions are simulated to assess the modeling capability. The importance of the rewetting temperature and its relation to the foam limit temperature is discussed and considered in the CFD framework. The presented results demonstrate a qualitatively consistent representation of the film boiling and quenching regime. However, the quantitative accuracy of the simulations varies with the test conditions. In addition, simulated distributions of the vapor volume fraction are presented, but the current lack of experimental volume fraction data prevents comparisons.

Computational Fluid Dynamics↗
NASA NTRSDate not supplied

A CFD Framework for Film Boiling and Quenching in Cryogenic Chilldown

Tests of cryogenic chilldown in a vertical stainless steel tube are simulated using computational fluid dynamics (CFD). Subcooled liquid nitrogen enters the room-temperature tube at one end, resulting in film boiling and eventual quenching of the tube walls. A CFD-based modeling framework employing the mixture multiphase model has been developed to simulate this chilldown process and applied to validate it against experimental data. Extensive sensitivity studies have been performed to create a consistent modeling framework, and a two test conditions are simulated to test the modeling capability. The importance of the rewetting temperature and its relation to the foam limit temperature is discussed and is considered in the CFD model. The presented results demonstrate a qualitatively consistent representation of the film boiling and quenching regime. However, the quantitative accuracy of the simulations varies with the test conditions. Simulated vapor volume fraction distributions are also presented, although the current lack of experimental volume fraction data does not permit a comparison.

Computational Fluid Dynamics↗
NASA NTRS2004

Overview of Transonic to Hypersonic Stage Separation Tool Development for Multi-Stage-to-Orbit Concepts

An overview of research efforts at NASA in support of the stage separation and ascent aerothermodynamics research program is presented. The objective of this work is to develop a synergistic suite of experimental, computational, and engineering tools and methods to apply to vehicle separation across the transonic to hypersonic speed regimes. Proximity testing of a generic bimese wing-body configuration is on-going in the transonic (Mach numbers 0.6, 1.05, and 1.1), supersonic (Mach numbers 2.3, 3.0, and 4.5) and hypersonic (Mach numbers 6 and 10) speed regimes in four wind tunnel facilities at the NASA Langley Research Center. An overset grid, Navier-Stokes flow solver has been enhanced and demonstrated on a matrix of proximity cases and on a dynamic separation simulation of the bimese configuration. Steady-state predictions with this solver were in excellent agreement with wind tunnel data at Mach 3 as were predictions via a Cartesian-grid Euler solver. Experimental and computational data have been used to evaluate multi-body enhancements to the widely-used Aerodynamic Preliminary Analysis System, an engineering methodology, and to develop a new software package, SepSim, for the simulation and visualization of vehicle motions in a stage separation scenario. Web-based software will be used for archiving information generated from this research program into a database accessible to the user community. Thus, a framework has been established to study stage separation problems using coordinated experimental, computational, and engineering tools.

Murphy, Kelly J.↗
DOE OSTI2025

Poplar: a phylogenomics pipeline

Motivation Generating phylogenomic trees from the genomic data is essential in understanding biological systems. Each step of this complex process has received extensive attention and has been significantly streamlined over the years. Given the public availability of data, obtaining genomes for a wide selection of species is straightforward. However, analyzing that data to generate a phylogenomic tree is a multistep process with legitimate scientific and technical challenges, often requiring a significant input from a domain-area scientist. Results We present Poplar, a new, streamlined computational pipeline, to address the computational logistical issues that arise when constructing the phylogenomic trees. It provides a framework that runs state-of-the-art software for essential steps in the phylogenomic pipeline, beginning from a genome with or without an annotation, and resulting in a species tree. Running Poplar requires no external databases. In the execution, it enables parallelism for execution for clusters and cloud computing. The trees generated by Poplar match closely with state-of-the-art published trees. The usage and performance of Poplar is far simpler and quicker than manually running a phylogenomic pipeline. Availability and implementation Freely available on GitHub at https://github.com/sandialabs/poplar. Implemented using Python and supported on Linux.

Koning, Elizabeth [Sandia National Laboratories (S↗
NASA NTRS2013

Center-TRACON Automation System (CTAS) En Route Trajectory Predictor Requirements and Capabilities

This requirements framework document is designed to support the capture of requirements and capabilities for state-of-the-art trajectory predictors (TPs). This framework has been developed to assist TP experts in capturing a clear, consistent, and cross-comparable set of requirements and capabilities. The goal is to capture capabilities (types of trajectories that can be built), functional requirements (including inputs and outputs), non-functional requirements (including prediction accuracy and computational performance), approaches for constraint relaxation, and input uncertainties. The sections of this framework are based on the Common Trajectory Predictor structure developed by the FAA/Eurocontrol Cooperative R&D Action Plan 16 Committee on Common Trajectory Prediction. It is assumed that the reader is familiar with the Common TP Structure.1 This initial draft is intended as a first cut capture of the En Route TS Capabilities and Requirements. As such, it contains many annotations indicating possible logic errors in the CTAS code or in the description provided. It is intended to work out the details of the annotations with NASA and to update this document at a later time.

framework↗
DOE OSTI2025

Real-Time Lifetime Prediction of Semiconductor Devices Using Hardware-in-the-Loop

This paper presents a unique approach to enable real-time lifespan prediction of semiconductor power modules using a Hardware-in-the-Loop (HIL) system. By integrating the module's overall loss characteristics-specifically switching and conduction losses-with a thermoelectric model of the thermal management system, this research demonstrates that the model can dynamically estimates the junction temperature profile of the semiconductor devices in response to a changing torque demand profile for the motor drive system. This capability enables continuous monitoring of the module's operational time and cumulative stress induced on the devices to compute accumulated remaining lifetime or time-to-failure (TTF). This study provides an architectural framework for the HIL system with high-fidelity component models of multiple physical domains, allowing simulation of dynamic behaviors of a closely-coupled motor drive system. The advanced real-time computation and measurement functionalities of the HIL system allow for both dynamic lifetime calculations based on simulated data and aggregate lifetime predictions utilizing historical data. Moreover, this paper details an algorithm that not only computes cumulative damage but also synthesizes these data into a comprehensive aggregated lifetime metric. This methodology can enhance the maintenance scheduling strategies and operational reliability of semiconductor devices in critical applications, ultimately extending their service life while optimizing performance.

hardware-in-the-loop (HIL)↗
DOE OSTI2025

Open-source library for performance-portable neutrino reaction rates: Application to neutron star mergers

A realistic and detailed description of neutrinos in binary neutron star (BNS) mergers is essential to build reliable models of such systems. To this end, we present bns_nurates, a novel open-source numerical library designed for the efficient on-the-fly computation of neutrino interactions, with particular focus on regimes relevant to BNS mergers. bns_nurates targets a higher level of accuracy and realism in the implementation of commonly employed reactions by accounting for relevant microphysics effects on the interactions, such as weak magnetism and mean field effects. It also includes the contributions of inelastic neutrino scattering off electrons and positrons and (inverse) nucleon decays. Finally, it offers a way to reconstruct the neutrino distribution function in the framework of moment-based transport schemes. As a first application, we compute both energy-dependent and energy-integrated neutrino emissivities and opacities for conditions extracted from a BNS merger simulation with m1 transport scheme. We find some qualitative differences in the results when considering the impact of the additional relevant reactions and of microphysics effects. For example, neutrino-electron/positron scattering reactions are important for the energy exchange of heavy-type neutrinos as they do not undergo semileptonic charged-current processes, when μ± are not accounted for. Moreover, weak magnetism and mean field effects can significantly modify the contribution of β processes for electron-type (anti)neutrinos, increasing at the same time the importance of (inverse) neutron decays. Here, the improved treatment for the reaction rates also modifies the conditions at which neutrinos decouple from matter in the system, potentially affecting their emission spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Workflows Community Summit 2024: Future Trends and Challenges in Scientific Workflows

The 2024 Workflows Community Summit report presents the outcomes of a three-day international gathering that brought together 109 experts from 18 countries to discuss future trends and challenges in scientific workflows. The summit focused on six key areas: time-sensitive workflows, convergence of AI and HPC workflows, multi-facility workflows, heterogeneous HPC environments, user experience and interfaces, and FAIR computational workflows. Discussions highlighted emerging challenges such as integrating AI with traditional HPC, managing workflows across diverse facilities, addressing heterogeneity in computing environments, and ensuring workflows are findable, accessible, interoperable, and reusable (FAIR). The report outlines recent advances, ongoing challenges, and provides recommendations for each topic area, emphasizing the need for standardization, improved interoperability, and the development of more sophisticated tools and frameworks to support the evolving landscape of scientific workflows in the era of exascale computing and AI integration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale framework

We present a multiscale simulation framework that couples the finite-element method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions.

Computer science↗
DOE OSTI2025

CSGL: chemical synthesis graph learning for molecule representation

Abstract Motivation Molecule representation learning (MRL) translates molecules into a real vector space, serving as input to downstream tasks in biology, chemistry, and computer science. This article introduces a chemical synthesis graph learning (CSGL) framework, which enhances MRL by considering both the atomic structures of molecules and their roles in chemical reactions through a hierarchical graph representation. Specifically, molecules are first modeled based on their molecular graphs, which capture atomic-level structural information. They are then further refined using a chemical synthesis graph, where nodes represent reactant and product molecule sets, and edges encode chemical transformations between reactants and products (e.g. changes in molecular structures). CSGL optimizes molecular embeddings of reactant and product nodes in a fashion that ensures the embeddings conform to a chemical balance constraint. Results Experimental results show that our method CSGL achieves strong performance on a variety of tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation https://github.com/li-2023/CSGL.

Biochemistry & Molecular Biology↗
DOE OSTI2024

Modeling Distributed Computing Infrastructures for HEP Applications

Predicting the performance of various infrastructure design options in complex federated infrastructures with computing sites distributed over a wide area network that support a plethora of users and workflows, such as the Worldwide LHC Computing Grid (WLCG), is not trivial. Due to the complexity and size of these infrastructures, it is not feasible to deploy experimental test-beds at large scales merely for the purpose of comparing and evaluating alternate designs. An alternative is to study the behaviours of these systems using simulation. This approach has been used successfully in the past to identify efficient and practical infrastructure designs for High Energy Physics (HEP). A prominent example is the Monarc simulation framework, which was used to study the initial structure of the WLCG. New simulation capabilities are needed to simulate large-scale heterogeneous computing systems with complex networks, data access and caching patterns. A modern tool to simulate HEP workloads that execute on distributed computing infrastructures based on the SimGrid and WRENCH simulation frameworks is outlined. Studies of its accuracy and scalability are presented using HEP as a case-study. Hypothetical adjustments to prevailing computing architectures in HEP are studied providing insights into the dynamics of a part of the WLCG and candidates for improvements.

Horzela, Maximilian↗
DOE OSTI2024

Initial Development of Fusion Magnet Simulation Capabilities for Performance and Safety Evaluation Using the MOOSE Framework

Fusion energy holds the promise of being a transformative technology as a carbon-neutral, sustainable source of energy. Whole device modeling and the development of fusion digital twins will be increasingly important for emerging fusion device concepts at both national laboratories and within the commercial fusion industry. However, meeting the challenge of whole device modeling of fusion energy devices requires robust, multiphysics, multiscale modeling and simulation technologies capable of running on large-scale supercomputers. Detailed analysis of individual systems at-scale is also required to ensure safe and efficient operation as well as provide the safety basis for future device designs and licensing activities. In a tokamak, toroidal and poloidal magnets confine and shape the fusion plasma to promote the fusion reaction. High plasma temperatures and high magnetic field requirements in modern design concepts (leading to high amounts of energy stored within each magnet) impose electrical, thermal, and mechanical loads on the magnet components, which in turn impacts the safety considerations of the magnet and their supporting systems. Idaho National Laboratory (INL) has a history of working in this space, including development and benchmarking of the Magnetic System Circuitry Analysis Program (MSCAP) and Magnet Arcing (MAGARC) codes to study magnet quench events; notably, MAGARC was used to study quenching during the ITER Engineering Design Activity. However, these legacy codes and capabilities are not parallel and scalable, and new tools are required for future advances in this area, which leads to the INL-developed Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Developed originally for fission reactor systems under United States Department of Energy, Office of Nuclear Energy modeling and simulation programs, the MOOSE framework has been well-suited to multiscale, multiphysics modeling and simulation needs for nuclear systems. The framework is open-source, well-tested, under continuous development and deployment, and developed to a Nuclear Quality Assurance, Level 1 software quality standard. MOOSE has also been used in the fusion space previously in several projects: INL’s Tritium Migration Analysis Program, Version 8 (TMAP8) for tritium migration, UK Atomic Energy Authority’s A Unified Resource for OpenMC (fusion) Reactor Applications (AURORA) code for fusion thermo-mechanical and neutronics analysis, and Argonne National Laboratory’s Cardinal for high-fidelity computational fluid dynamics and neutronics. However, to model superconducting magnets, several MOOSE enhancements are required: additions to the current MOOSE electromagnetic capabilities, new material libraries for superconductors of interest (such as YBCO), as well as fusion-specific models for thermo-mechanics. This talk will discuss initial development activities to build these capabilities in MOOSE, focusing on initial validation and benchmarking activities. Proposed coupling workflows and future work to support the simulation of fusion magnets and magnet structural assemblies for performance and safety evaluation in MOOSE will also be discussed.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Energy metric prediction for double insertion mutants via the RoseNet deep learning framework

Studying the structural and functional implications of protein mutations is an important task in computational biology and bioinformatics. We leverage our previously proposed RoseNet neural network architecture to predict energy metrics of proteins with double amino acid insertions or deletions (InDels). We train models on previously generated benchmark datasets containing the exhaustive double InDel mutations for three proteins, as well as an additional three proteins for which ∼145k random mutants, each with two InDels, have been generated. We expand on our previous work by evaluating three additional proteins and analyzing domain features that impact the prediction capabilities of RoseNet. These features include InDels into secondary structures and the solvent accessible surface area (SASA) scores of the residues. We uncover further evidence to support that RoseNet has a higher proficiency of generalizing to unseen residue combinations than unseen insertion positions. We also observe that RoseNet produces higher-quality predictions when inserting into a β-sheet over an α-helix. Additionally, when the insertions fall in an area of high SASA, RoseNet often displays better performance than inserting into areas of low SASA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Multi-Rigor Agile Verification and Rapid Prototyping for Formally Verified Software

We propose a novel approach to developing formally verified systems through Multi-rigor Agile Verification. Multi-rigor Agile Verification is rooted in the hypothesis of Rigor Independence, that a system’s specification and verification architecture depend primarily on the system requirements to be verified, and they depend very little on the rigor level of the methods used to verify those requirements. Due to its iterative nature, Multi-rigor Agile Verification promises to mitigate many of the high upfront design costs experienced by formally verified systems and to deliver a better-architected, and thus better-trusted, system in the end. We then discuss the tooling needed to perform Multi-rigor Agile Verification and go in depth to build one of those tools, which directly generates executable prototype code from declarative formal specifications using the Maude rewrite-logic framework.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1988

Spacecraft alignment estimation

A numerically well-behaved factorized methodology is developed for estimating spacecraft sensor alignments from prelaunch and inflight data without the need to compute the spacecraft attitude or angular velocity. Such a methodology permits the estimation of sensor alignments (or other biases) in a framework free of unknown dynamical variables. In actual mission implementation such an algorithm is usually better behaved than one that must compute sensor alignments simultaneously with the spacecraft attitude, for example by means of a Kalman filter. In particular, such a methodology is less sensitive to data dropouts of long duration, and the derived measurement used in the attitude-independent algorithm usually makes data checking and editing of outliers much simpler than would be the case in the filter.

Shuster, Malcolm D.↗
NASA NTRS1994

A computational approach to the relationship between radiation induced double strand breaks and translocations

A theoretical framework is presented which provides a quantitative analysis of radiation induced translocations between the ab1 oncogene on CH9q34 and a breakpoint cluster region, bcr, on CH 22q11. Such translocations are associated frequently with chronic myelogenous leukemia. The theory is based on the assumption that incorrect or unfaithful rejoining of initial double strand breaks produced concurrently within the 200 kbp intron region upstream of the second abl exon, and the 16.5 kbp region between bcr exon 2 and exon 6 interact with each other, resulting in a fusion gene. for an x-ray dose of 100 Gy, there is good agreement between the theoretical estimate and the one available experimental result. The theory has been extended to provide dose response curves for these types of translocations. These curves are quadratic at low doses and become linear at high doses.

NASA Discipline Radiation Health↗