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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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DOE OSTI2022

Argyrodite-type advanced lithium conductors and transport mechanisms beyond paddle-wheel effect

Abstract Development of next-generation solid-state Li-ion batteries requires not only electrolytes with high room-temperature (RT) ionic conductivities but also a fundamental understanding of the ionic transport in solids. In spite of considerable work, only a few lithium conductors are known with the highest RT ionic conductivities ~ 0.01 S/cm and the lowest activation energies ~0.2 eV. New design strategy and novel ionic conduction mechanism are needed to expand the pool of high-performance lithium conductors as well as achieve even higher RT ionic conductivities. Here, we theoretically show that lithium conductors with RT ionic conductivity over 0.1 S/cm and low activation energies ~ 0.1 eV can be achieved by incorporating cluster-dynamics into an argyrodite structure. The extraordinary superionic metrics are supported by conduction mechanism characterized as a relay between local and long-range ionic diffusions, as well as correlational dynamics beyond the paddle-wheel effect.

25 ENERGY STORAGE↗

DOE OSTI2025

Comparing computational times for simulations when using PBPK model template and stand-alone implementations of PBPK models

Introduction We previously developed a PBPK model template that consists of a single model “superstructure” with equations and logic found in many physiologically based pharmacokinetic (PBPK) models. Using the template, one can implement PBPK models with different combinations of structures and features. Methods To identify factors that influence computational time required for PBPK model simulations, we conducted timing experiments using various implementations of PBPK models for dichloromethane and chloroform, including template and stand-alone implementations, and simulating four different exposure scenarios. For each experiment, we measured the required computational time and evaluated the impacts of including various model features (e.g., number of output variables calculated) and incorporating various design choices (e.g., different methods for estimating blood concentrations). Results We observed that model implementations that treat body weight and dependent quantities as constant (fixed) parameters can result in a 30% time savings compared with options that treat body weight and dependent quantities as time-varying. We also observed that decreasing the number of state variables by 36% in our PBPK model template led to a decrease of 20–35% in computational time. Other factors, such as the number of output variables, the method for implementing conditional statements, and the method for estimating blood concentrations, did not have large impacts on simulation time. In general, simulations with PBPK model template implementations of models required more time than simulations with stand-alone implementations, but the flexibility and (human) time savings in preparing and reviewing a model implemented using the PBPK model template may justify the increases in computational time requirements. Conclusion Our findings concerning how PBPK model design and implementation decisions impact computational speed can benefit anyone seeking to develop, improve, or apply a PBPK model, with or without the PBPK model template.

Bernstein, Amanda S.↗

DOE OSTI2021

Midfidelity Model Verification for a Point-Absorbing Wave Energy Converter with Linear Power Take-Off

In the preliminary design stage of a wave energy converter (WEC), fast and reliable simulation tools are required. High-fidelity numerical models are usually employed to study the wave-structure interaction, yet the computational cost is demanding. Instead, mid-fidelity models provide simulations in the order of real time. In this study, Uppsala University WEC operates in a relatively mild sea state and is modeled using WEC-Sim. The model is verified based on OpenFOAM simulations. To analyze the ability of mid-fidelity model to capture the WEC dynamics, the system is investigated separately in 1, 2 and 3 DoF. The contribution of viscous phenomena is examined. Moreover, linear and weakly non-linear solutions provided by WEC-Sim are studied. The results obtained indicate that the viscous effects in heave and surge motion can be neglected but not for the pitch. The weakly non-linear WEC-Sim solution successfully agrees with the CFD, whereas the linear solution could drive to misleading results.

CFD↗

DOE OSTI2021

Midfidelity Model Verification for a Point-Absorbing Wave Energy Converter with Linear Power Takeoff: Preprint

CFD↗

NASA NTRS1983

Progress in propulsion system/airframe structural integration

Attention is given to the improvements in mathematical modeling, and the emerging role of computer-related technology, in airframe structural technology advancements related to the engine/airframe integration requirements of such recent designs as the 747 airliner's JT9D turbofan engine nacelle. Also noted are investigation results concerning propulsion system flight loads and their influence on thrust-specific fuel consumption deterioration, which has been addressed through the development of the novel structural concept of the 'load-carrying core cowl' engine nacelle structure. Analytical studies on integrated system vibration include low frequency, nonsynchronous vibration analyses of large, high bypass turbofan engines that have been conducted by means of three-dimensional integrated finite element models.

White, J. L.↗

NASA NTRS1982

Dynamic modeling of structures from measured complex modes

A technique is presented to use a set of identified complex modes together with an analytical mathematical model of a structure under test to compute improved mass, stiffness and damping matrices. A set of identified normal modes, computed from the measured complex modes, is used in the mass orthogonality equation to compute an improved mass matrix. This eliminates possible errors that may result from using approximated complex modes as normal modes. The improved mass matrix, the measured complex modes and the higher analytical modes are then used to compute the improved stiffness and damping matrices. The number of degrees-of-freedom of the improved model is limited to equal the number of elements in the measured modal vectors. A simulated experiment shows considerable improvements, in the system's analytical dynamic model, over the frequency range of the given measured modal information.

Ibrahim, s. R.↗

NASA NTRS1985

Dynamic Modeling of Structures from Measured Complex Modes

Ibrahim, S. R.↗

DOE OSTI2025

GPR_calculator: An on-the-fly surrogate model to accelerate massive nudged elastic band calculations

We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate computationally expensive electronic structure calculations. The key idea is to dynamically train a GPR model during the simulation that can accurately predict energies and forces with uncertainty quantification. When the uncertainty is high, the costly electronic structure calculation is performed to obtain the ground truth data, which is then used to update the GPR model. To illustrate the effectiveness of GPR_calculator, we demonstrate its application in Nudged Elastic Band (NEB) simulations of surface diffusion and reactions, achieving 3-10 times acceleration compared to pure ab initio calculations. The source code is available at https://github.com/MaterSim/GPR_calculator.

Gaussian process regression↗

NASA NTRS1978

Applications of the hybrid coordinate method to the TOPS autopilot

Preliminary results are presented from the application of the hybrid coordinate method to modeling TOPS (thermoelectric outer planet spacecraft) structural dynamics. Computer simulated responses of the vehicle are included which illustrate the interaction of relatively flexible appendages with an autopilot control system. Comparisons were made between simplified single-axis models of the control loop, with spacecraft flexibility represented by hinged rigid bodies, and a very detailed three-axis spacecraft model whose flexible portions are described by modal coordinates. While single-axis system, root loci provided reasonable qualitative indications of stability margins in this case, they were quantitatively optimistic when matched against responses of the detailed model.

Fleischer, G. E.↗

NASA NTRS2001

On-Line Mu Method for Robust Flutter Prediction in Expanding a Safe Flight Envelope for an Aircraft Model Under Flight Test

A structured singular value (mu) analysis method of computing flutter margins has robust stability of a linear aeroelastic model with uncertainty operators (Delta). Flight data is used to update the uncertainty operators to accurately account for errors in the computed model and the observed range of aircraft dynamics of the aircraft under test caused by time-varying aircraft parameters, nonlinearities, and flight anomalies, such as test nonrepeatability. This mu-based approach computes predict flutter margins that are worst case with respect to the modeling uncertainty for use in determining when the aircraft is approaching a flutter condition and defining an expanded safe flight envelope for the aircraft that is accepted with more confidence than traditional methods that do not update the analysis algorithm with flight data by introducing mu as a flutter margin parameter that presents several advantages over tracking damping trends as a measure of a tendency to instability from available flight data.

Lind, Richard C.↗

DOE OSTI2021

Target highlights in CASP14: Analysis of models by structure providers

Explore the source record for details and available documents.

Alexander, Leila T.↗

NASA NTRS1987

Supersonic turbulent flow past a 3-D swept compression corner at Mach 3

Experimental and theoretical studies are presented on the three-dimensional shock wave-turbulent boundary layer interaction generated by a swept compression corner at Mach 3 for compression angle of 24 deg, sweep angle of 60 deg, and Reynolds numbers from 140,000 to 900,000. Two theoretical approaches were used, both of which utilize the full mass-averaged compressible three-dimensional Navier-Stokes equations but differ in the choice of turbulence model (the Baldwin-Lomax, 1978, and the Jones-Launder, 1972, model, respectively). The features of the computed mean flow structure were found to be qualitatively the same for both the Baldwin-Lomax and Jones-Launder models.

Knight, Doyle D.↗

DOE OSTI2020

Determining the ballistic threshold velocity for a composite structure using multiple failure models

A composite structure, such as a laminated composite panel, for example, comprises one or more layers or “plies” embedded in a matrix material or otherwise fixed together in an arrangement, commonly referred to as a “stack up.” Each material in the structure has a corresponding material failure model (MFM) defining the physical characteristics of that material. A ballistic threshold velocity computing device obtains the MFMs for each material in the composite structure, generates a predicted ballistic velocity threshold velocity for each MFM, and then generates a parametric model to compute a composite ballistic velocity threshold velocity for the composite structure.

36 MATERIALS SCIENCE↗

NASA NTRS1982

Structural dynamics of shroudless, hollow fan blades with composite in-lays

Structural and dynamic analyses are presented for a shroudless, hollow titanium fan blade proposed for future use in aircraft turbine engines. The blade was modeled and analyzed using the composite blade structural analysis computer program (COBSTRAN); an integrated program consisting of mesh generators, composite mechanics codes, NASTRAN, and pre- and post-processors. Vibration and impact analyses are presented. The vibration analysis was conducted with COBSTRAN. Results show the effect of the centrifugal force field on frequencies, twist, and blade camber. Bird impact analysis was performed with the multi-mode blade impact computer program. This program uses the geometric model and modal analysis from the COBSTRAN vibration analysis to determine the gross impact response of the fan blades to bird strikes. The structural performance of this blade is also compared to a blade of similar design but with composite in-lays on the outer surface. Results show that the composite in-lays can be selected (designed) to substantially modify the mechanical performance of the shroudless, hollow fan blade.

Aiello, R. A.↗

DOE OSTI2024

APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics

The prediction of protein 3D structure from amino acid sequence is a computational grand challenge in biophysics and plays a key role in robust protein structure prediction algorithms, from drug discovery to genome interpretation. The advent of AI models, such as AlphaFold, is revolutionizing applications that depend on robust protein structure prediction algorithms. To maximize the impact, and ease the usability, of these AI tools we introduce APACE, AlphaFold2 and advanced computing as a service, a computational framework that effectively handles this AI model and its TB-size database to conduct accelerated protein structure prediction analyses in modern supercomputing environments. We deployed APACE in the Delta and Polaris supercomputers and quantified its performance for accurate protein structure predictions using four exemplar proteins: 6AWO, 6OAN, 7MEZ, and 6D6U. Using up to 300 ensembles, distributed across 200 NVIDIA A100 GPUs, we found that APACE is up to two orders of magnitude faster than off-the-self AlphaFold2 implementations, reducing time-to-solution from weeks to minutes. This computational approach may be readily linked with robotics laboratories to automate and accelerate scientific discovery.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1999

MHD Streamer Structure, Slow Solar Wind, and the Streamer Brightness Boundary

Flow tubes adjacent to closed magnetic field lines on the boundaries of streamers can have extremely large geometric spreading factors. Numerical models in this thin layer are subject to grid definition uncertainties. Therefore, we compute flow tube geometry using the analytic model of streamer structure described by Pneuman. This model has been found to be more widely applicable than commonly believed as a consequence of observations made with SOHO/UVCS and YOKHOH/SXT. We use the model to compute the radial dependence of flow tube geometry (the "spreading factors") for several different streamer models. The results are used to analyze the hypothesis that extremely slow flows in these open flow tubes may cause high densities relative to adjacent coronal hole flow. Such high density could mean that the streamer brightness boundary is defined by the open flow tubes adjacent to streamers rather than closed field lines.

Suess, Steven T.↗

DOE OSTI2025

Investigating Electron Conductivity Regimes in the Bacterial Cytochrome Wire OmcS

The anaerobic bacterium Geobacter sulfurreducens produces extracellular, electronically conductive cytochrome polymer wires that are conductive over micron length scales. Structure models from cryo-electron microscopy data show OmcS wires form a linear chain of hemes along the protein wire axis, which is proposed as the structural basis supporting their electronic properties. However, the mechanism by which this heme arrangement supports long-range electronic conduction remains unknown. Structure models from cryo-electron microscopy data show these wires form a linear chain of hemes along the protein wire axis, which is proposed as the structural basis supporting their electronic properties. Existing computational models using static heme redox potentials and coupling energies fail to explain experimental observations, predicting conductances 10,000 to 100,000 times lower than measured values. Here, we investigate how dynamic disorder affects site energies, interheme coupling, and long-range electronic conductivity within these cytochrome wires. We introduce an approach to extract charge carrier site information directly from Kohn–Sham density functional theory, without employing projector schemes, and show that site and coupling energies are highly sensitive to changes in interheme geometry and the surrounding electrostatic environment. Unlike models that incorporate dynamic disorder as a thermally averaged quantity, our quantum charge carrier model incorporates proxies for dynamic disorder through decoherence corrections, yielding predicted diffusion coefficient closer to what is expected from experiment and comparable with other organic-based electronic materials. Based on these simulations, we propose that the instantaneous fluctuations of the local electrostatic environment can transiently lift energy degeneracies and delocalize charge carriers. Furthermore, these studies reveal how incorporating dynamic fluctuations associated with the environment resolves the discrepancy between theory and experiment in microbial cytochrome wires and highlight design principles for bioinspired, heme-based conductive materials.

Bioinorganic chemistry↗

NASA NTRS1979

Trends in reliability modeling technology for fault tolerant systems

Developments in reliability modeling for large fault tolerant avionic computing systems are presented. Issues of state size and complexity, fault coverage, and practical computation are addressed. A two-fold developmental effort is described based on the structural and fault coverage modeling approaches. A technique which was successfully applied to an 865 state pure death stationary Markov model is presented. Of particular interest is a short computer program which executes very quickly to produce reliability results of a large state space model. This model also incorporates fault coverage states for processor, memory, and bus line replaceable units. A second structural reliability modeling scheme is aimed at solving nonstationary Markov models. This technique provides the tool required for studying the reliability of systems with nonconstant failure rates and includes intermittent/transient faults, electronic hardware which exhibits decreasing failure rates, and hydromechanical devices which typically have wearout failure mechanisms. Several aspects of fault coverage, including modeling and data measurement of intermittent/transient faults and latent faults, are elucidated and illustrated. The CARE II (computer-aided reliability estimation) coverage is presented and shortcomings to be eliminated are discussed.

Bavuso, S. J.↗