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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Modeling and Parameter Estimation of Spacecraft Fuel Slosh with Diaphragms Using Pendulum Analogs

Prediction and control of liquid slosh in moving containers is an important consideration in the design of spacecraft and launch vehicle control systems. Even with modern computing systems, CFD type simulations are not fast enough to allow for large scale Monte Carlo analyses of spacecraft and launch vehicle dynamic behavior with slosh included. It is still desirable to use some type of simplified mechanical analog for the slosh to shorten computation time. Analytic determination of the slosh analog parameters has met with mixed success and is made even more difficult by the introduction of propellant management devices such as elastomeric diaphragms. By subjecting full-sized fuel tanks with actual flight fuel loads to motion similar to that experienced in flight and measuring the forces experienced by the tanks, these parameters can be determined experimentally. Currently, the identification of the model parameters is a laborious trial-and-error process in which the hand-derived equations of motion for the mechanical analog are evaluated and their results compared with the experimental results. This paper will describe efforts by the university component of a team comprised of NASA's Launch Services Program, Embry Riddle Aeronautical University, Southwest Research Institute and Hubert Astronautics to improve the accuracy and efficiency of modeling techniques used to predict these types of motions. Of particular interest is the effect of diaphragms and bladders on the slosh dynamics and how best to model these devices. The previous research was an effort to automate the process of slosh model parameter identification using a MATLAB/SimMechanics-based computer simulation. These results are the first step in applying the same computer estimation to a full-size tank and vehicle propulsion system. The introduction of diaphragms to this experimental set-up will aid in a better and more complete prediction of fuel slosh characteristics and behavior. Automating the parameter identification process will save time and thus allow earlier identification of potential vehicle performance problems.

Chatman, Yadira↗
DOE OSTI2022

Vertex protein PduN tunes encapsulated pathway performance by dictating bacterial metabolosome morphology

Engineering subcellular organization in microbes shows great promise in addressing bottlenecks in metabolic engineering efforts; however, rules guiding selection of an organization strategy or platform are lacking. Here, we study compartment morphology as a factor in mediating encapsulated pathway performance. Using the 1,2-propanediol utilization microcompartment (Pdu MCP) system from Salmonella enterica serovar Typhimurium LT2, we find that we can shift the morphology of this protein nanoreactor from polyhedral to tubular by removing vertex protein PduN. Analysis of the metabolic function between these Pdu microtubes (MTs) shows that they provide a diffusional barrier capable of shielding the cytosol from a toxic pathway intermediate, similar to native MCPs. However, kinetic modeling suggests that the different surface area to volume ratios of MCP and MT structures alters encapsulated pathway performance. Finally, we report a microscopy-based assay that permits rapid assessment of Pdu MT formation to enable future engineering efforts on these structures.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1997

High Performance Input/Output Systems for High Performance Computing and Four-Dimensional Data Assimilation

The approach of this task was to apply leading parallel computing research to a number of existing techniques for assimilation, and extract parameters indicating where and how input/output limits computational performance. The following was used for detailed knowledge of the application problems: 1. Developing a parallel input/output system specifically for this application 2. Extracting the important input/output characteristics of data assimilation problems; and 3. Building these characteristics s parameters into our runtime library (Fortran D/High Performance Fortran) for parallel input/output support.

Fox, Geoffrey C.↗
DOE OSTI2023

HQ-Sim: High-performance State Vector Simulation of Quantum Circuits on Heterogeneous HPC Systems

Quantum circuit simulations are applied in more and more circum- stances as the quantum computing community becomes broader. It helps researchers to evaluate quantum algorithms and relieve the burden of limited quantum computing resources. However, most of the state-of-the-art quantum simulators utilize either CPU or GPU to store and calculate the state vector, which results in resource starvation. Moreover, the maximum number of qubits supported by the simulator is bounded by the memory, since the memory utilization increases exponentially with the number of qubits. In this study, we leverage Heterogeneous computing to utilize both CPU and GPU to store and update state vectors. We also integrate lossy data compression to reduce memory requirements. Specifically, we develop a heterogeneous framework that has a dynamic scheduler to fully utilize the computing resources. We apply lossy compression to chunked state vector to make the maximum number of qubits higher than the regular simulators, the compression also benefits the data movement between CPU and GPU.

Zhang, Boyuan↗
NASA NTRS1996

DSMC Grid Methodologies for Computing Low-Density, Hypersonic Flows About Reusable Launch Vehicles

Two different grid methodologies are studied for application to DSMC simulations about reusable launch vehicles. One method uses an unstructured, tetrahedral grid while the other uses a structured, variable-resolution Cartesian grid. The relative merits of each method are discussed in terms of accuracy, computational efficiency, and overall ease of use. Both methods are applied to the computation of a low-density, hypersonic flow about a winged single-stage-to-orbit reusable launch vehicle concept at conditions corresponding to an altitude of 120 km. Both methods are shown to give comparable results for both surface and flowfield quantities as well as for the overall aerodynamic behavior. For the conditions simulated, the flowfield about the vehicle is very rarefied but the DSMC simulations show significant departure from free-molecular predictions for the surface friction and heat transfer as well as certain aerodynamic quantities.

Wilmoth, Richard G.↗
NASA NTRS1988

The Mark III Hypercube-Ensemble Computers

Mark III Hypercube concept applied in development of series of increasingly powerful computers. Processor of each node of Mark III Hypercube ensemble is specialized computer containing three subprocessors and shared main memory. Solves problem quickly by simultaneously processing part of problem at each such node and passing combined results to host computer. Disciplines benefitting from speed and memory capacity include astrophysics, geophysics, chemistry, weather, high-energy physics, applied mechanics, image processing, oil exploration, aircraft design, and microcircuit design.

Peterson, John C.↗
NASA NTRS1983

Use of a personal computer for dynamical engineering illustrations in a classroom and over an instructional TV network

A personal computer has been used to illustrate physical phenomena and problem solution techniques in engineering classes. According to student evaluations, instruction of concepts was greatly improved through the use of these illustrations. This paper describes the class of phenomena that can be effectively illustrated, the techniques used to create these illustrations, and the techniques used to display the illustrations in regular classrooms and over an instructional TV network. The features of a personal computer required to apply these techniques are listed. The capabilities of some present personal computers are discussed and a forecast of the capabilities of future personal computers is presented.

Watson, V. R.↗
NASA NTRS1988

Computer vision techniques for rotorcraft low-altitude flight

A description is given of research that applies techniques from computer vision to automation of rotorcraft navigation. The effort emphasizes the development of a methodology for detecting the ranges to obstacles in the region of interest based on the maximum utilization of passive sensors. The range map derived from the obstacle detection approach can be used as obstacle data for the obstacle avoidance in an automataic guidance system and as advisory display to the pilot. The lack of suitable flight imagery data, however, presents a problem in the verification of concepts for obstacle detection. This problem is being addressed by the development of an adequate flight database and by preprocessing of currently available flight imagery. Some comments are made on future work and how research in this area relates to the guidance of other autonomous vehicles.

Sridhar, Banavar↗
NASA NTRS2018

Simple Ion Channels: From Structure to Electrophysiology and Back

A reliable way to establish whether our understanding of a channel is satisfactory is to reproduce its measured ionic conductance over a broad range of applied voltages in computer simulations. In molecular dynamics (MD), this can be done by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive, we have developed a markedly more efficient alternative in which MD is combined with the electrodiffusion (ED) equation. In this approach, the assumptions of the ED equation can be rigorously tested, and the precision and consistency of the calculated conductance can be determined. We have demonstrated that the full current/voltage dependence and the underlying free energy profile for a simple channel can be reliably calculated from equilibrium or non-equilibrium MD simulations at a single voltage. To carry out MD simulations, a structural model of a channel has to be assumed, which is an important constraint, considering that high-resolution structures are available for only very few simple channels. If the comparison of calculated ionic conductance with electrophysiological data is satisfactory, it greatly increases our confidence that the structure and the function are described sufficiently accurately. We examined the validity of the ED for several channels embedded in phospholipid membranes - four naturally occurring channels: trichotoxin, alamethicin, p7 from hepatitis C virus (HCV) and Vpu from the HIV-1 virus, and a synthetic, hexameric channel, formed by a 21-residue peptide that contains only leucine and serine. All these channels mediate transport of potassium and chloride ions. It was found that the ED equation is satisfactory for these systems. In some of them experimental and calculated electrophysiological properties are in good agreement, whereas in others there are strong indications that the structural models are incorrect.

molecular dynamics (MD↗
NASA NTRS2020

Ion Channels – From Structure to Electrophysiology and Back

A reliable way to establish whether our understanding of a channel is satisfactory is to reproduce its measured ionic conductance over a broad range of applied voltages in computer simulations. In molecular dynamics (MD), this can be done by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive, we have developed a markedly more efficient alternative in which MD is combined with the electrodiffusion (ED) equation. In this approach, the assumptions of the ED equation can be rigorously tested, and the precision and consistency of the calculated conductance can be determined. We have demonstrated that the full current/voltage dependence and the underlying free energy profile for a simple channel can be reliably calculated from equilibrium or non-equilibrium MD simulations at a single voltage. Free energy profiles can be obtained from non-equilibrium simulations without a loss of accuracy even without the knowledge of diffusion coefficient. To carry out MD simulations, a structural model of a channel has to be assumed, which is an important constraint, considering that high-resolution structures are available for only very few simple channels. If the comparison of calculated ionic conductance with electrophysiological data is satisfactory, it greatly increases our confidence that the structure and the function are described sufficiently accurately. We examined the validity of the ED for several channels embedded in phospholipid membranes - four naturally occurring channels: trichotoxin, alamethicin, p7 from hepatitis C virus (HCV) and Vpu from the HIV-1 virus, a synthetic, hexameric channel, formed by a 21-residue peptide that contains only leucine and serine and a bacterial pentameric ligand-gated ion channel, GLIC. All these channels mediate transport of potassium and chloride ions. It was found that the ED equation is satisfactory for these systems. In some of them, experimental and calculated electrophysiological properties are in good agreement, whereas in others there are strong indications that the structural models are incorrect.

Pohorille, Andrew↗
DOE OSTI2024

Large language model evaluation for high–performance computing software development

We apply AI-assisted large language model (LLM) capabilities of GPT-3 targeting high-performance computing (HPC) kernels for (i) code generation, and (ii) auto-parallelization of serial code in C ++, Fortran, Python and Julia. Our scope includes the following fundamental numerical kernels: AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG, and language/programming models: (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numpy, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). Kernel implementations are generated using GitHub Copilot capabilities powered by the GPT-based OpenAI Codex available in Visual Studio Code given simple + + prompt variants. To quantify and compare the generated results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. For auto-parallelization, we use ChatGPT interactively giving simple prompts as in a dialogue with another human including simple “prompt engineering” follow ups. Results suggest that correct outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general-purpose Python can benefit from adding language keywords, while Julia prompts perform acceptably well for its Threads and CUDA.jl programming models. Finally, we expect to provide an initial quantifiable point of reference for code generation in each programming model using a state-of-the-art LLM. Overall, understanding the convergence of LLMs, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A scalable, open-source implementation of a large-scale mechanistic model for single cell proliferation and death signaling

Mechanistic models of how single cells respond to different perturbations can help integrate disparate big data sets or predict response to varied drug combinations. However, the construction and simulation of such models have proved challenging. Here, we developed a python-based model creation and simulation pipeline that converts a few structured text files into an SBML standard and is high-performance- and cloud-computing ready. We applied this pipeline to our large-scale, mechanistic pan-cancer signaling model (named SPARCED) and demonstrate it by adding an IFNγ pathway submodel. We then investigated whether a putative crosstalk mechanism could be consistent with experimental observations from the LINCS MCF10A Data Cube that IFNγ acts as an anti-proliferative factor. The analyses suggested this observation can be explained by IFNγ-induced SOCS1 sequestering activated EGF receptors. This work forms a foundational recipe for increased mechanistic model-based data integration on a single-cell level, an important building block for clinically-predictive mechanistic models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Physics-constrained machine learning for electrodynamics without gauge ambiguity based on Fourier transformed Maxwell’s equations

We utilize a Fourier transformation-based representation of Maxwell’s equations to develop physics-constrained neural networks for electrodynamics without gauge ambiguity, which we label the Fourier–Helmholtz–Maxwell neural operator method. In this approach, both of Gauss’s laws and Faraday’s law are built in as hard constraints, as well as the longitudinal component of Ampère–Maxwell in Fourier space, assuming the continuity equation. An encoder–decoder network acts as a solution operator for the transverse components of the Fourier transformed vector potential, $\hat{A}_⟂(k,t)$, whose two degrees of freedom are used to predict the electromagnetic fields. This method was tested on two electron beam simulations. Among the models investigated, it was found that a U-Net architecture exhibited the best performance as it trained quicker, was more accurate and generalized better than the other architectures examined. We demonstrate that our approach is useful for solving Maxwell’s equations for the electromagnetic fields generated by intense relativistic charged particle beams and that it generalizes well to unseen test data, while being orders of magnitude quicker than conventional simulations. We show that the model can be re-trained to make highly accurate predictions in as few as 20 epochs on a previously unseen data set.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Generating Grids For Computing Flow In A Manifold

Establishing computer code modified to apply to complicated shapes. Grids for computing flows in manifold of complicated shape generated by use of modified version of geometry module of LWIND computer code. Code adaptable to other computations of flows in different geometries.

Anderson, Peter G.↗
NASA NTRS2004

Applying a Wearable Voice-Activated Computer to Instructional Applications in Clean Room Environments

The use of wearable computing technology in restrictive environments related to space applications offers promise in a number of domains. The clean room environment is one such domain in which hands-free, heads-up, wearable computing is particularly attractive for education and training because of the nature of clean room work We have developed and tested a Wearable Voice-Activated Computing (WEVAC) system based on clean room applications. Results of this initial proof-of-concept work indicate that there is a strong potential for WEVAC to enhance clean room activities.

Graves, Corey A.↗
NASA NTRS1988

Patched-grid computations of high-speed inlet flows

Two implicit algorithms for the compressible Navier-Stokes equations are applied to the computation of high-speed inlet flows typical of those which are encountered on propulsion systems of advanced hypersonic vehicles. A patched grid formulation is used to treat accurately the blunt cowl interaction with the forebody compression field and efficiently treat variations in inlet geometry downstream of the inlet entrance. Results from the two algorithms, each based on an upwind-biased spatial differencing approach for the convective and pressure terms within a flux-difference-splitting framework, are compared with experimental results for both inlets, and reasonable agreement is found.

Thomas, J. L.↗