Search NASA⌕ Search

SEARCH · Search NASA

Results for “computational tools”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27

Using Advanced Modeling to Accelerate the Scale-Up of Carbon Capture Technologies

Carbon capture and storage (CCS) is one of many approaches that are critical for significantly reducing domestic and global CO2 emissions. The U.S. Department of Energy’s Clean Coal Technology Program Plan envisions 2nd generation CO2 capture technologies ready for demonstration-scale testing around 2020 with the goal of enabling commercial deployment by 2025 [1]. Third generation technologies have a similarly aggressive timeline. A major challenge is that the development and scale-up of new technologies in the energy sector historically takes up to 15 years to move from the laboratory to pre-deployment and another 20 to 30 years for widespread industrial scale deployment. In order to help meet the goals of the DOE carbon capture program, the Carbon Capture Simulation Initiative (CCSI) was launched in early 2011 to develop, demonstrate, and deploy advanced computational tools and validated multi-scale models to reduce the time required to develop and scale up new carbon capture technologies. The CCSI Toolset (1) enables promising concepts to be more quickly identified through rapid computational screening of processes and devices, (2) reduces the time to design and troubleshoot new devices and processes by using optimization techniques to focus development on the best overall process conditions and by using detailed device-scale models to better understand and improve the internal behavior of complex equipment, and (3) provides quantitative predictions of device and process performance during scale up based on rigorously validated smaller scale simulations that take into account model and parameter uncertainty[2]. This article focuses on essential elements related to the development and validation of multi-scale models in order to help minimize risk and maximize learning as new technologies progress from pilot to demonstration scale.

Miller, David↗

AbBERT: Learning Antibody Humanness via Masked Language Modeling

Understanding the degree of humanness of antibody sequences is critical to the therapeutic antibody development process to reduce the risk of failure modes like immunogenicity or poor manufacturability. We introduce AbBERT, a transformer-based language model trained on up to 20 million unpaired heavy/light chain sequences from the Observed Antibody Space database. We first validate AbBERT using a novel “multi-mask” scoring procedure to demonstrate high accuracy in predicting complementary determining regions—including the challenging hypervariable H3 region. We then demonstrate several uses of AbBERT at various points along the antibody design process. AbBERT enhances in silico antibody optimization via deep reinforcement learning by utilizing its learned embeddings as additional observations during optimization. Within a larger computational antibody design platform, AbBERT has been successfully applied as an additional design objective, where it displays strong correlations with computational tools predicting antibody structural stability. Finally, mutant antibody sequences that have been scored as unfavorable by AbBERT have shown corresponding low yields when expressed in cells. These use cases demonstrate the power of language modeling within computational antibody design.

Bioinformatics↗

Mnemosyne

SAND2024-08570O Mnemosyne is an interactive tool for finding, retrieving, and exploring information about U.S. nuclear tests documented in the National Nuclear Security Administration’s NV-209 report. It also acts as an information architecture and codebase for integrating additional information and computational tools related to these tests at the unclassified and classified levels. Users can search by any number of nuclear test attributes—name, yield range, altitude ranges, purpose of a test—and find all matching tests. Users can also retrieve specific test information published in NV-209. The tool displays geospatial and topological data about test location, and it provides an information architecture for storing additional contextual material, such as photographs. Mnemosyne provides a capability of interfacing with HYCHEM, Sandia's nuclear detonation optical waveform tool. The software is designed for use by government, academia, military, and research institutions. The software will likely be advanced to integrate seismic data and the nuclear detonation optical signal simulation code radCTH. 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.

Fisher, Dustin↗

Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics: A DOE-NIH Joint Workshop Executive Summary

The DOE-NIH Joint Workshop on Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics, held on September 27, 2024, brought together experts from government, academia, and industry to address critical challenges in radionuclide production and clinical translation. Here, the workshop emphasized interdisciplinary collaboration, particularly between the Department of Energy (DOE) and the National Institutes of Health (NIH), to strengthen the domestic isotope supply, streamline regulatory pathways, and further integrate computational tools into radiopharmaceutical therapy (RPT). Key discussions explored the role of AI-driven modeling, machine learning, and digital twin technologies in optimizing dosimetry, dynamically personalizing treatments, and reducing time to clinical adoption. Advances in predictive computational modeling were highlighted as essential for improving radionuclide yield, purity, and synthesis efficiency. Regulatory considerations and equitable access were central themes, with participants advocating for harmonized global standards, adaptive trial designs, and expanded infrastructure for clinical implementation. DOE computational and production infrastructure was emphasized. Future priorities identified include increased investment in radionuclide production infrastructure, expanded workforce development in radiopharmaceutical sciences and computational modeling, and the creation of robust public-private partnerships. The workshop concluded that continued strategic collaboration and sustained resources will be vital for advancing next-generation radiotheranostics, ensuring safe and effective therapies accessible to all patients.

digital twins↗

Phase Field Simulations of Microstructure Evolution in IN718 using a Surrogate Ni–Fe–Nb Alloy during Laser Powder Bed Fusion

The solidification microstructure in IN718 during additive manufacturing was modeled using phase field simulations. The novelty of the research includes the use of a surrogate Ni–Fe–Nb alloy that has the same equilibrium solidification range as IN718 as the model system for phase field simulations, the integration of the model alloy thermodynamics with the phase field simulations, and the use of high-performance computing tools to perform the simulations with a high enough spatial resolution for realistically capturing the dendrite morphology and the level of microsegregation seen under additive manufacturing conditions. Heat transfer and fluid flow models were used to compute the steady state temperature gradient and an average value of the solid-liquid (s-l) interface velocity that were used as input for the phase field simulations. The simulations show that the solidification morphology is sensitive to the spacing between the columnar structures. Spacing narrower than a critical value results in continued growth of a columnar microstructure, while above a critical value the columnar structure evolves into a columnar dendritic structure through the formation of secondary arms. These results are discussed in terms of the existing columnar to dendritic transition (CDT) theories. The measured interdendritic Nb concentration, the primary and secondary arm spacing is in reasonable agreement with experimental measurements performed on the nickel-base superalloy IN718.

36 MATERIALS SCIENCE↗

Dataflow computing approach in high-speed digital simulation

New computational tools and methodologies for the digital simulation of continuous systems were explored. Programmability, and cost effective performance in multiprocessor organizations for real time simulation was investigated. Approach is based on functional style languages and data flow computing principles, which allow for the natural representation of parallelism in algorithms and provides a suitable basis for the design of cost effective high performance distributed systems. The objectives of this research are to: (1) perform comparative evaluation of several existing data flow languages and develop an experimental data flow language suitable for real time simulation using multiprocessor systems; (2) investigate the main issues that arise in the architecture and organization of data flow multiprocessors for real time simulation; and (3) develop and apply performance evaluation models in typical applications.

Ercegovac, M. D.↗

Inlets, ducts and nozzles

The internal fluid mechanics research program in inlets, ducts, and nozzles is described. The program consists of a balanced effort between the development of computational tools and the conduct of experimental research. The experiments are designed to better understand the fluid flow physics, to develop new or improved flow models, and to provide benchmark quality data sets for validation of the computational methods. The inlet, duct, and nozzle research program is described according to three major classifications of flow phenomena: highly three-dimensional flow fields; shock-boundary layer interactions; and shear layer control. Specific examples of current and future elements of the research program are described for each of these phenomena. In particular, the highly three-dimensional flow field phenomena is highlighted by describing the computational and experiemental research program in transition ducts having a round-to-rectangular area variation. In the case of shock-boundary layer interactions, the specific details of research for normal shock-boundary layer interactions are described. For shear layer control research in vortex generators and the use of aerodynamic excitation for enhancement of the jet mixing process are described. Future research in inlets, ducts, and nozzles will include more emphasis on three-dimensional full Navier-Stokes methods and corresponding experiments designed to concentrate on the appropriate three-dimensional fluid flow physics.

Abbott, John M.↗

Fast Particle Methods for Multiscale Phenomena Simulations

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Koumoutsakos, P.↗

Experimental and Analytical Determination of the Geometric Far Field for Round Jets

An investigation was conducted at the NASA Glenn Research Center using a set of three round jets operating under unheated subsonic conditions to address the question: "How close is too close?" Although sound sources are distributed at various distances throughout a jet plume downstream of the nozzle exit, at great distances from the nozzle the sound will appear to emanate from a point and the inverse-square law can be properly applied. Examination of normalized sound spectra at different distances from a jet, from experiments and from computational tools, established the required minimum distance for valid far-field measurements of the sound from subsonic round jets. Experimental data were acquired in the Aeroacoustic Propulsion Laboratory at the NASA Glenn Research Center. The WIND computer program solved the Reynolds-Averaged Navier-Stokes equations for aerodynamic computations; the MGBK jet-noise prediction computer code was used to predict the sound pressure levels. Results from both the experiments and the analytical exercises indicated that while the shortest measurement arc (with radius approximately 8 nozzle diameters) was already in the geometric far field for high-frequency sound (Strouhal number >5), low-frequency sound (Strouhal number <0.2) reached the geometric far field at a measurement radius of at least 50 nozzle diameters because of its extended source distribution.

Koch, L. Danielle↗

VESIcal Part I: An open-source thermodynamic model engine for mixed volatile (H2O-CO2) solubility in silicate melts

Thermodynamics has been fundamental to the interpretation of geologic data and modeling of geologic systems for decades. However, more recent advancements in computational capabilities and a marked increase in researchers’ accessibility to computing tools has outpaced the functionality and extensibility of currently available modeling tools. Here we present VESIcal (Volatile Equilibria and Saturation Identification calculator): the first comprehensive modeling tool for H 2 O, CO 2 , and mixed (H 2 O-CO 2 ) solubility in silicate melts that: a) allows users access to seven commonly used models, plus easy inter-comparison between models; b) provides universal functionality for all models (e.g., functions for calculating saturation pressures, degassing paths, etc.); c) can process large datasets (1,000’s of samples) automatically; d) can output computed data into an excel spreadsheet for simple post-modeling analysis; e) integrates advanced plotting capabilities directly within the tool; and f) provides all of these within the framework of a python library, making the tool extensible by the user and allowing any of the model functions to be incorporated into any other code capable of calling python. The tool is presented within this manuscript, which is a Jupyter notebook containing worked examples accessible to python users with a range of skill levels. The basic functions of VESIcal can also be access via a web app (https://vesical.anvil.app). The VESIcal python library is open-source and available for download at https://github.com/kaylai/VESIcal.

K. Iacovino↗

SISGR - In situ characterization and modeling of formation reactions under extreme heating rates in nanostructured multilayer foils

Materials subjected to extreme conditions, such as very rapid heating, behave differently than materials under more ordinary conditions. In this program we examined the effect of rapid heating on solid-state chemical reactions in metallic materials. One primary goal was to develop experimental techniques capable of observing these reactions, which can occur at heating rates in excess of one million degrees Celsius per second. One approach that we used is x-ray diffraction performed using microfocused x-ray beams and very fast x-ray detectors. A second approach is the use of a pulsed electron source for dynamic transmission electron microscopy. With these techniques we were able to observe how the heating rate affects the chemical reaction, from which we were able to discern general principles about how these reactions proceed. A second thrust of this program was to develop computational tools to help us understand and predict the reactions. From atomic-scale simulations were learned about the interdiffusion between different metals at high heating rates, and about how new crystalline phases form. A second class of computational models allow us to predict the shape of the reaction front that occurs in these materials, and to connect our understanding of interdiffusion from the atomistic simulations to measurements made in the laboratory. Both the experimental and computational techniques developed in this program are expected to be broadly applicable to a wider range of scientific problems than the intermetallic solid-state reactions studied here. For example, we have already begun using the x-ray techniques to study how materials respond to mechanical deformation at very high rates.

36 MATERIALS SCIENCE↗

Probabilistic finite elements for fatigue and fracture analysis

An overview of the probabilistic finite element method (PFEM) developed by the authors and their colleagues in recent years is presented. The primary focus is placed on the development of PFEM for both structural mechanics problems and fracture mechanics problems. The perturbation techniques are used as major tools for the analytical derivation. The following topics are covered: (1) representation and discretization of random fields; (2) development of PFEM for the general linear transient problem and nonlinear elasticity using Hu-Washizu variational principle; (3) computational aspects; (4) discussions of the application of PFEM to the reliability analysis of both brittle fracture and fatigue; and (5) a stochastic computational tool based on stochastic boundary element (SBEM). Results are obtained for the reliability index and corresponding probability of failure for: (1) fatigue crack growth; (2) defect geometry; (3) fatigue parameters; and (4) applied loads. These results show that initial defect is a critical parameter.

Belytschko, Ted↗

Tactical Surface Metering Procedures for Charlotte Douglas International Airport

NASA has been collaborating with the Federal Aviation Administration (FAA) and aviation industry partners to develop and demonstrate new concepts and technologies for the Integrated Arrival, Departure, and Surface (IADS) traffic management capabilities under the Airspace Technology Demonstration 2 (ATD-2) project. The primary goal of the ATD-2 project is to improve the predictability and the operational efficiency of the air traffic system in metroplex environments while maintaining or improving throughput by enhancing and integrating arrival, departure and surface prediction, scheduling, and management systems. In the Phase 1 Baseline IADS Demonstration, the tactical surface scheduling capability and the user interfaces for ramp controllers and ramp traffic managers were implemented for ramp operations. The purpose of the tactical surface scheduling capability is to provide the airline ramp controller with aircraft pushback advisories that prevent surface congestion and to respond to surface and airspace constraints that become known over relatively short time horizons. For this purpose, the tactical surface metering tool first estimates the capacity of current and near-future runway resources from flight schedule and surveillance data. With demand forecasts and predicted taxi trajectories, this tool computes an efficient runway schedule of aircraft in the planning horizon based on their readiness, Earliest Off-Block Times (EOBTs), and a ration by schedule (RBS) rule. Details on the implementation of the Tactical Surface Metering tool will be provided in the full paper. Both pushback and recommended hold times advisories provided by this surface metering tool are shown on the user interfaces for the ramp controller and the ramp traffic manager, called Ramp Traffic Console (RTC) and Ramp Manager Traffic Console (RMTC), respectively. There is excess queue time in the system due to demand capacity imbalance, this time can be taken as a hold on the runway queue or at the gate and was referred to as the Metering Value. This metering value can be adjusted by the Ramp Manager in collaboration with Air Traffic Controller-Tower Traffic Management Coordinator (TMC). They selected a set of metering values as default values for the tool during human-in-the-loop simulation. As the metering value increases, there is a decrease in the gate hold and increase in the queue time at the runway. Procedures and Information needs related to managing the surface metering procedures were researched in the simulated environment. These procedures will be compared to the procedures adopted at Charlotte Douglas International Airport when the tools were deployed and adopted in November 2017 for one departure push bank per day. Feedback regarding initial issues, information needs such as the need to see EOBTs on the flight data tags and how they compare to scheduled times will also be discussed in the full paper. Initial results will be provided regarding the choice of the metering value and how it was adjusted on a daily basis and what procedures evolved will also be presented in the paper.

surface metering↗

CFD Modeling of Sodium-Oxide Deposition in Sodium-Cooled Fast Reactor Compact Heat Exchangers

The possible use of compact heat exchangers (HXs) in sodium-cooled fast reactors (SFR) employing a Brayton cycle is promising due to their high power density and resulting small volume in comparison with conventional shell-and-tube HXs. However, the small diameter of their channels makes them more susceptible to plugging due to Na2O deposition during accident conditions. Although cold traps are designed to reduce oxygen impurity levels in the sodium coolant, their failure, in conjunction with accidental air ingress into the sodium boundary, could result in coolant oxygen levels that are above the saturation limit in the cooler parts of the HX channels. This can result in Na2O crystallization and the formation of solid deposits on cooled channel surfaces, limiting or even blocking coolant flow. The development of analysis tools capable of modeling the formation of these deposits in the presence of sodium flow will allow designers of SFRs to properly size the HX channels so that, in the scenario mentioned above, the reactor operator has sufficient time to detect and react to the affected HX. Until now, analytical methodologies to predict the formation of these deposits have been developed, but never implemented in a high-fidelity computational tool suited to modern reactor design techniques. This paper summarizes the challenges and the current status in the development of a Computational Fluid Dynamics (CFD) methodology to predict deposit formation, with particular emphasis on sensitivity studies on some parameters affecting deposition.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Bridging the PSI Knowledge Gap: A Multi-Scale Approach

Plasma-surface interactions (PSI) pose an immense scientific hurdle in magnetic confinement fusion and our present understanding of PSI in confinement environments is highly inadequate; indeed, a recent Fusion Energy Sciences Advisory Committee report found that 4 out of the 5 top five fusion knowledge gaps were related to PSI. The time is appropriate to develop a concentrated and synergistic science effort that would expand, exploit and integrate the wealth of laboratory ion-beam and plasma research, as well as exciting new computational tools, towards the goal of bridging the PSI knowledge gap. This effort would broadly advance plasma and material sciences, while providing critical knowledge towards progress in fusion PSI. This project involves the development of a Science Center focused on a new approach to PSI science; an approach that both exploits access to state-of-the-art PSI experiments and modeling, as well as confinement devices. The organizing principle is to develop synergistic experimental and modeling tools that treat the truly coupled multi-scale aspect of the PSI issues in confinement devices. This is motivated by the simple observation that while typical lab experiments and models allow independent manipulation of controlling variables, the confinement PSI environment is essentially self-determined with few outside controls. This means that processes that may be treated independently in laboratory experiments, because they involve vastly different physical and time scales, will now affect one another in the confinement environment. Also, lab experiments cannot simultaneously match all exposure conditions found in confinement devices typically forcing a linear extrapolation of lab results. At the same time programmatic limitations prevent confinement experiments alone from answering many key PSI questions. The resolution to this problem is to usefully exploit access to PSI science in lab devices, while retooling our thinking from a linear and de-coupled extrapolation to a multi-scale, coupled approach. The PSI Plasma Center consisted of three equal co-centers; one located at the MIT Plasma Science and Fusion Center, one at UC San Diego Center for Energy Research and one at the UC Berkeley Department of Nuclear Engineering, which moved to the University of Tennessee, Knoxville (UTK) with Professor Brian Wirth in July 2010. The Center had three co-directors: Prof. Dennis Whyte led the MIT co-center, the UCSD co-center was led by Dr. Russell Doerner, and Prof. Brian Wirth led the UCB/UTK center. The directors have extensive experience in PSI and material research, and have been internationally recognized in the magnetic fusion, materials and plasma research fields. The co-centers feature keystone PSI experimental and modeling facilities dedicated to PSI science: the DIONISOS/CLASS facility at MIT, the PISCES facility at UCSD, and the state-of-the-art numerical modeling capabilities at UCB/UTK. A collaborative partner in the center is Sandia National Laboratory at Livermore (SNL/CA), which has extensive capabilities with low energy ion beams and surface diagnostics, as well as supporting plasma facilities, including the Tritium Plasma Experiment, all of which significantly augment the Center. Interpretive, continuum material models are available through SNL/CA, UCSD and MIT. The participating institutions of MIT, UCSD, UCB/UTK, SNL/CA and LLNL brought a formidable array of experimental tools and personnel abilities into the PSI Plasma Center. Our work has focused on modeling activities associated with plasma surface interactions that are involved in effects of He and H plasma bombardment on tungsten surfaces. This involved performing computational material modeling of the surface evolution during plasma bombardment using molecular dynamics modeling. The principal outcomes of the research efforts within the combined experimental – modeling PSI center are to provide a knowledgebase of the mechanisms of surface degradation, and the influence of the surface on plasma conditions.

36 MATERIALS SCIENCE↗

Flexible Pilot Jobs Framework for Distributed High Throughput Computing

Experimental particle physics has been at the forefront of analyzing the world’s largest datasets for decades. The high-energy physics (HEP) community was among the first to develop suitable software and computing tools for this purpose. GlideinWMS is a Glidein-based workload management system whose purpose is to provide experiments like CMS at CERN, DUNE at Fermilab, and others, a way to access and efficiently use vast amounts of computing resources. This system wants to provide a simple way to submit jobs to a set of computing resources, that will be provided to users behind the scenes. Glideins are the pilot jobs executed on the worker nodes at the grid sites, performing operations such as hardware detection, environment setup, and error handling. After all these operations, they will launch the actual user job. Many grid sites are supported, such as shared clusters, Google CE, and AWS. My internship aimed to design and code a flexible pilot jobs framework that will replace the one used by GlideinWMS, developing a modular and flexible skeleton of the Glidein and adding further functionalities. My project also focused on the application of machine learning techniques as support to this management system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Computational Simulation of Damage Propagation in Three-Dimensional Woven Composites

Three dimensional (3D) woven composites have demonstrated multi-directional properties and improved transverse strength, impact resistance, and shear characteristics. The objective of this research is to develop a new model for predicting the elastic constants, hygrothermal effects, thermomechanical response, and stress limits of 3D woven composites; and to develop a computational tool to facilitate the evaluation of 3D woven composite structures with regard to damage tolerance and durability. Fiber orientations of weave and braid patterns are defined with reference to composite structural coordinates. Orthotropic ply properties and stress limits computed via micromechanics are transformed to composite structural coordinates and integrated to obtain the 3D properties. The various stages of degradation, from damage initiation to collapse of structures, in the 3D woven structures are simulated for the first time. Three dimensional woven composite specimens with various woven patterns under different loading conditions, such as tension, compression, bending, and shear are simulated in the validation process of this research. Damage initiation, growth, accumulation, and propagation to fracture are included in these simulations.

Huang, Dade↗