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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 271 records · Page 15

A staged deep learning approach to spatial refinement in 3D temporal atmospheric transport

High-resolution spatiotemporal simulations effectively capture the complexities of atmospheric plume dispersion in complex terrain. However, their high computational cost makes them impractical for applications requiring rapid responses or iterative processes, such as optimization, uncertainty quantification, or inverse modeling. To address this challenge, this work introduces the Dual-Stage Temporal Three-dimensional UNet Super-resolution (DST3D-UNet-SR) model, a highly efficient deep learning model for plume dispersion predictions. DST3D-UNet-SR is composed of two sequential modules: the temporal module (TM), which predicts the transient evolution of a plume in complex terrain from low-resolution temporal data, and the spatial refinement module (SRM), which subsequently enhances the spatial resolution of the TM predictions. We train DST3D-UNet-SR using a comprehensive dataset derived from high-resolution large eddy simulations (LES) of plume transport. We propose the DST3D-UNet-SR model to significantly accelerate LES of three-dimensional (3D) plume dispersion by three orders of magnitude. Additionally, the model demonstrates the ability to dynamically adapt to evolving conditions through the incorporation of new observational data, substantially improving prediction accuracy in high-concentration regions near the source.

3D temporal sequences↗

Bayes_Opt-SWMM: A Gaussian process-based Bayesian optimization tool for real-time flood modeling with SWMM

Real-time flood model plays a pivotal role in averting urban flood damage, particularly when there is minimal lead time for preparatory measures. However, urban flood modeling in real-time often contends with inherent uncertainties arising from input data uncertainty and parameter ambiguities. Here this study introduces a real-time calibration (RTC) tool called Bayes_Opt-SWMM, specifically tailored for real-time urban flood modeling and uncertainty optimization. This tool leverages the Gaussian process-based Bayesian optimization algorithm and interfaces seamlessly with the Stormwater Management Model (SWMM). It integrates real-time model forcing data and flood monitoring collected through sensors and gauges which are strategically placed within critical locations of urban drainage systems. Our approach hinges on the Surrogate Model based Uncertainty Optimization (SMUO) concept, providing an avenue for enhancing real-time flood modeling. Bayes_Opt-SWMM runs the optimization process using a surrogate model called Gaussian Process emulator with two inference methods: (1) the Gaussian Process (GP) model and (2) Markov Chain Monte Carlo (MCMC) algorithm in GP model (GP_MCMC). Furthermore, three acquisition functions, namely Expected Improvement (EI), Maximum Probability of Improvement (MPI), and Lower Confidence Bound (LCB), facilitate optimal parameter fitting within the surrogate models. The efficiency of GP-based surrogate models in learning SWMM model parameters, leads to an improved uncertainty quantification and accelerated real-time flood modeling in urban areas. Overall, Bayes_Opt-SWMM emerges as a cost-effective and valuable tool for real-time flood modeling and monitoring, with significant potential for managing intelligent storm water systems in urban environments.

54 ENVIRONMENTAL SCIENCES↗

Statistically-driven Experimental Design to Improve Reference-free Quantification of Small Molecules by Liquid Chromatography-Mass Spectrometry

Non-targeted analysis of small molecules and metabolites in unknown, complex samples using liquid chromatography-tandem mass spectrometry remains challenging. One of the main bottlenecks is the extensive unannotated regions of metabolomics mass spectrometry data, resulting in knowledge gaps. Small molecule annotation in mass spectrometry data has conventionally relied on reference standards and libraries for compound identification and confirmation, which can constrain compound identification to those molecules already known, thus limiting the ability to discover new knowledge and new markers. Retention time prediction can facilitate and expedite unknown compound identification in non-targeted analysis of complex metabolomics samples. Additionally, accurate retention time predictions can also inform sample mixture design for LC-MS/MS analyses. However, current machine learning-based methods for retention time prediction are typically developed for specific chromatographic platforms and are not generalizable across scales. And while technologies and methods to improve reference-free metabolite identification for more comprehensive annotation of unknowns has received much attention, development of the same for quantitation without reference standards has been much more limited, despite its importance in toxicological, environmental, food safety, forensics, and clinical applications. We believe that a reference-free quantitation strategy that exploits mass spectrometry data already collected for reference-free identification can provide much more insight on unknowns, and move the metabolomics field for more complete unknowns characterization. As such, we pursue two efforts to improve upon current state-of-the-art methods in non-targeted analysis: (1) machine learning-based retention time prediction and (2) statistical design of experiments framework for reference-free quantitation. In this work, we develop and demonstrate (1) a generalizable retention time prediction capability across chromatographic conditions and scales, and (2) a statistical design-based framework for response factor contribution elucidation and reference-free quantitation. Evaluation of our retention time prediction model, PrediToR, showed approximately 24% improvement over current models, and we observed approximately 10X improvement in concentration estimation accuracy from our statistical design-based response factor model over a primarily ionization efficiency-based model. We expect that future efforts to improve upon these new capabilities will further advance non-targeted analysis of small molecules towards truly reference-free metabolomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observer-Based Magnetic Bearing Controller Developed for Aerospace Flywheels

A prototype of a versatile, observer-based magnetic bearing controller for aerospace flywheels was successfully developed and demonstrated on a magnetic bearing test rig (see the photograph) and an actual flywheel module. The objective of this development included a fast, yet low risk, control development process, and a robust, high-performance controller for a large variety of flywheels. This required a good system model, an efficient development procedure, and a model-based controller that addressed the key problems associated with flywheel and bearing imbalance, sensor error, and vibration. The model used in this control development and tuning procedure included the flexible rotor dynamics and motor-induced vibrations. Such a model was essential for low-risk scheduling of speed-dependent control parameters and for reliable evaluation of novel control strategies. The successfully tested control prototype utilized an extended Kalman filter to estimate the true rotor principal-axis motion from the raw sensor position feedback. For control refinement, the extended Kalman filter also estimated and eliminated the combined effects of mass-imbalance and sensor runouts from the input data. A key advantage of the design based on the extended Kalman filter is its ability to accurately estimate both the rotor's principal-axis position and gyroscopic rates with the least amount of phase lag. This is important for control parameter scheduling to dampen the gyroscopic motions. Because of large uncertainties in the magnetic bearing and imbalance characteristics, this state-estimation scheme alone is insufficient for containing the rotor motion within the desired 1-mil excursion radius. A nonlinear gain adjustment based on an estimation of the principal-axis orbit size was needed to provide a coarse (nonoptimal), but robust, control of the orbit growth. Control current minimization was achieved with a (steepest gradient) search of synchronous errors in the principal-axis position input data. Actual flywheel tests of this observer-based controller (developed entirely in-house) at the NASA Glenn Research Center showed that the model correctly predicted the rotor orbit growth as a function of rotational speed, and it demonstrated the capability of gain adjustments to arrest this growth. Data from these tests on an actual flywheel module spun to 26,000 rpm proved that the controller was able to contain the shaft motion to within much less than 0.5 mils of radial excursion with axis currents less than 300 mA in root-mean-square estimate. The test speed range was limited because of thermal expansion concerns for this particular flywheel unit, not because of any deficiency in the controller. Simulations for this unit indicated that the controller should be robust up to its top operating speed of 60,000 rpm. Aside from these important achievements, and most significantly, it took less than 1 week to adapt this controller from the simple test rig to the actual flywheel and to demonstrate full five-axis levitation and control. This demonstration showed that both the controller and the model-based development and tuning framework are easily adaptable to a wide range of rotors and bearing configurations and, hence, are capable of reducing design risks and costs for many future flywheel technology developments.

Le, Dzu K.↗

The Description and Validation of a Computationally-Efficient CH4-CO-OH (ECCOH) Module for 3D Model Applications

We present the Efficient CH4-CO-OH Module (ECCOH) that allows for the simulation of the methane, carbon monoxide and hydroxyl radical (CH4-CO-OH cycle, within a chemistry climate model, carbon cycle model, or earth system model. The computational efficiency of the module allows many multi-decadal, sensitivity simulations of the CH4-CO-OH cycle, which primarily determines the global tropospheric oxidizing capacity. This capability is important for capturing the nonlinear feedbacks of the CH4-CO-OH system and understanding the perturbations to relatively long-lived methane and the concomitant impacts on climate. We implemented the ECCOH module into the NASA GEOS-5 Atmospheric Global Circulation Model (AGCM), performed multiple sensitivity simulations of the CH4-CO-OH system over two decades, and evaluated the model output with surface and satellite datasets of methane and CO. The favorable comparison of output from the ECCOH module (as configured in the GEOS-5 AGCM) with observations demonstrates the fidelity of the module for use in scientific research.

Remote Sensing↗

Efficient On-Orbit Singularity-Free Geopotential Estimation

The complexity of the geopotential model can heavily impact the navigation error in satellites and spacecraft. Geopotential models of the accuracy needed for spaceflight are too complicated for flight computers to run at the rate needed by the navigation system. There are methods to make the geopotential model more efficient while maintaining the needed accuracy, which include: using an efficient method for the full model, propagating to avoid singularities, and running the full model at a low rate and propagating to the needed rate. These methods can decrease the computational requirement enough to be run by the flight computer at the rate required of the navigation system.

Amert, Joel↗

Improving Computational Efficiency of Prognostics Algorithms in Resource-Constrained Settings

In engineering and aerospace applications, it is vital to operational success to have insight into the expected performance and health of physical systems. The field of prognostics and health management provides quantitative methods for monitoring, predicting, and managing system health. Prognostics algorithms can be employed to assess the current state of a system, propagate the system throughout time, and predict potential anomalies or failures that may occur. While they can provide accurate prediction results, effective prognostics algorithms can be challenging to use in resource-constrained settings due to computational limitations and high computational latency, leading to obsolete predictions. Thus, computationally efficient and accurate algorithms are necessary for future remaining useful life predictions. In this work, we implement new algorithmic approaches for prediction, quantitatively compare them via a battery degradation use-case, and provide recommendations of potential improvements to a prognostics framework. One approach to prediction is through sampling, whereby the current state of a physical system is sampled many times and each sample is propagated forward until failure is reached, resulting in a distribution of failure values. To improve the efficiency of this process, we implemented five new algorithmic approaches to prediction, including three distinct sampling methods (standard Monte Carlo, Quasi-Monte Carlo, and Latin Hypercube Sampling), a variable time step algorithm, and a variable sample size algorithm. To compare the algorithms, we employ a variety of metrics designed specifically to analyze both computational efficiency and model accuracy. Our metrics include accuracy to compare the average predicted value to ground truth, mean absolute deviation to illustrate dispersion, specific percentile error to describe accuracy within a user-defined risk tolerance, and code run-time. To quantitatively analyze our results, we employ a use-case of degradation of a Lithium-ion battery. We use an electrochemistry-based model to describe the current health state of the battery, and implement our prediction algorithms to propagate forward in time until end-of-discharge (EOD) is reached. Notably, through this work it was found that none of our sampling approaches had a significant impact on computational efficiency or model accuracy in predicting EOD of the battery. We find that while the sampling methods are unique, the distributions they generate are similar, ultimately producing final predictions that are nearly identical. In exploring the effect of the time step within the prediction algorithm, we found that prediction accuracy was highly dependent on the time step used, and that implementing a variable time step within a particular prediction may provide an increase in computational efficiency while also maintaining prediction accuracy. Finally, implementing a variable sample size also affected prediction, and our results show that tuning both the magnitude and timing of the sample size adjustment can result in improved computation speed and maintained prediction accuracy. Taken together, our findings highlight the challenge of performing prognostics in resource-constrained settings, and illustrate the potential of developing new prediction algorithms to improve computational efficiency.

prognostics↗

Multi-task Parallelism for Robust Pre-training of Graph Foundation Models on Multi-source, Multi-fidelity Atomistic Modeling Data

Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model’s transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.

Lupo Pasini, Massimiliano [ORNL] (ORCID:0000000249↗

Impact of turbulence modeling on numerical accuracy and efficiency of compressible flow simulations

Discussed is the numerical implementation of turbulence models used in viscous compressible flow simulations and their performance described with respect to numerical accuracy, efficiency and stability. The basic approach utilizes the Reynolds-averaged compressible Navier-Stokes equations in which the Reynolds stresses and heat fluxes are mathematically modeled by suitable turbulence models. The turbulence models investigated include zero-, one-, and two-equation eddy viscosity models. The flow fields investigated include theoretical and supersonic flows about two-dimensional and axisymmetric bodies. Discussions concerning the numerical implementation of models include differencing procedures and boundary conditions used to assume numerical stability and accuracy. Numerical performance is also evaluated by comparing computations with experimental results.

Coakley, Thomas J.↗

An efficient approach to ARMA modeling of biological systems with multiple inputs and delays

This paper presents a new approach to AutoRegressive Moving Average (ARMA or ARX) modeling which automatically seeks the best model order to represent investigated linear, time invariant systems using their input/output data. The algorithm seeks the ARMA parameterization which accounts for variability in the output of the system due to input activity and contains the fewest number of parameters required to do so. The unique characteristics of the proposed system identification algorithm are its simplicity and efficiency in handling systems with delays and multiple inputs. We present results of applying the algorithm to simulated data and experimental biological data In addition, a technique for assessing the error associated with the impulse responses calculated from estimated ARMA parameterizations is presented. The mapping from ARMA coefficients to impulse response estimates is nonlinear, which complicates any effort to construct confidence bounds for the obtained impulse responses. Here a method for obtaining a linearization of this mapping is derived, which leads to a simple procedure to approximate the confidence bounds.

Non-NASA Center↗

Offline Maximizing Minimally Invasive Proper Orthogonal Decomposition for Reduced-Order Modeling of S n Radiation Transport

Deterministic solutions to the Sn radiation transport equation can be computationally expensive to calculate. Reduced-order modeling enables efficient approximation of the full-order model (FOM) solution. We propose a novel method for constructing reduced-order models (ROMs) of the S n radiation transport equation, offline maximizing minimally invasive (OMMI) proper orthogonal decomposition (POD). POD uses the method of snapshots to create a reduced-order basis for constructing an ROM. Minimally invasive POD leverages the sweep infrastructure existing in deterministic transport codes to create a POD-based ROM, even when infeasible by traditional methods. Offline maximizing minimally invasive proper orthogonal decomposition (OMMI-POD) extends minimally invasive POD by performing sweeps offline, therefore maximizing the potential speedup. OMMI-POD does so by creating a library of reduced systems from a training set. This library of reduced systems is then interpolated to provide a rapid approximate solution of the S n radiation transport equation. The model is evaluated on a set of test problems, achieving a low error with a 466 times speedup over the FOM. Also presented is a study of the effect of sampling method on the performance of OMMI-POD, specifically comparing naive uniform sampling to the more accurate and computationally expensive greedy sampling.

97 MATHEMATICS AND COMPUTING↗

Low-cost polycrystalline process for solar cells

Economical batch process includes resolidification step to improve conversion efficiency. Experimental models made by process vary in conversion efficiency from 1.4 to more than 6 percent.

Chu, T. L.↗

Models of Terminal Arrival Efficiency Rate

Terminal Arrival Efficiency Rate (TAER) is a measure of TRACON performance and the impact of Traffic Management Initiatives (TMI) within 100 miles of the airport. This measures not just the approach control performance, but also ARTCC performance to deliver traffic evenly. Identifying conditions that lead to low TAER can allow development of method to improve it. In this study, we developed linear and decision tree models of TAER.

Air Traffic Management↗

The HP 85192B EEFet3 GaAs FET Nonlinear Model Used in the High Efficiency Microwave Power Amplifier (HEMPA)

Most nonlinear circuit analysis programs that exist today were designed primarily for transient analysis. By incorporating more accurate models in simulation programs, accurate predictions of GaAs field effect transistors (FET) behavior can be accomplished. However, should the designer need to simulate GaAs FETs that operate at high DC-to-RF conversion efficiencies, a more sophisticated model is needed. A relevant and appropriate method is called harmonic-balance, as described by Quere et al.

Sims, William Herbert, III↗

Efficient general method for numerically modeling laser pulse propagation, overlap, and lifetime effects in amplifiers

An efficient numerical time-dependent general method is developed to address incoherent pulse overlap and lifetime effects in laser amplifiers. The alternating propagation-population laser energetics method (APPLE) has been validated against a semi-discrete coupled rate equation numerical method (SDRE) and analytic formalisms in bounding cases. APPLE is based on decoupled rates applied to a time-dependent framework where both space-time-dependent populations and pulse energetics are consistently updated in each time step. A significant advantage of APPLE lies in its conceptual simplicity, ease of implementation, and relatively small computational cost. SDRE tracks the populations through coupled rates and uses the method of lines to discretize the hyperbolic partial differential transport equations allowing for use of ordinary differential equation solvers. With reasonably sized mesh, we report both energetic and power pulse shape relative differences on the order of one percent between the models over a large range of initial conditions.

47 OTHER INSTRUMENTATION↗

Modelling and design of high efficiency radiation tolerant indium phosphide space solar cells

Using a fairly comprehensive model, a parametric variation study was performed of the InP shallow homojunction solar cell with a view to determining the maximum realistically achievable efficiency and an optimum design that would yield this efficiency. Calculations show that with good-quality epitaxial material, a beginning-of-life efficiency of about 20.3 precent at 1AM0, 25 C may be possible. The design parameters of the near-optimum cell are given. Also presented are the expected effect on the performance parameters of radiation damage by 1-MeV electrons and a possible explanation of the high radiation tolerance of InP solar cells.

Goradia, Chandra↗

The Description and Validation of a Computationally-Efficient CH4-CO-OH (ECCOHv1.01) Chemistry Module for 3D Model Applications

We present the Efficient CH4-CO-OH (ECCOH) chemistry module that allows for the simulation of the methane, carbon monoxide, and hydroxyl radical (CH4-CO- OH) system, within a chemistry climate model, carbon cycle model, or Earth system model. The computational efficiency of the module allows many multi-decadal sensitivity simulations of the CH4-CO-OH system, which primarily determines the global atmospheric oxidizing capacity. This capability is important for capturing the nonlinear feedbacks of the CH4-CO-OH system and understanding the perturbations to methane, CO, and OH, and the concomitant impacts on climate. We implemented the ECCOH chemistry module in the NASA GEOS-5 atmospheric global circulation model (AGCM), performed multiple sensitivity simulations of the CH4-CO-OH system over 2 decades, and evaluated the model output with surface and satellite data sets of methane and CO. The favorable comparison of output from the ECCOH chemistry module (as configured in the GEOS- 5 AGCM) with observations demonstrates the fidelity of the module for use in scientific research.

carbon cycle model↗

Studies on fuel spray characteristics in high-pressure environment

The present study deals with several issues involving the improvement of physical submodels and the computational efficiency in modeling dense fuel sprays. To improve the computational efficiency, a parcel PDF approach is implemented which can account for turbulent dispersion within each computational parcel. The advantage of a parcel PDF tracking method is to reduce the number of computational parcels representing the spray dynamics as well as to obtain grid-independent solutions for two-phase flows. To account for the dense spray effects, an existing drop collision and coalescence model, two breakup models, and a Reitz's wave instability model were used. These models were incorporated into a state-of-the-art multiphase all-speed transient flow solution procedure. Comparative performance for two breakup models as well as the turbulence modulation effects are also studied. Validation cases include the nonevaporating and evaporating solid-cone dense sprays. The predictions show a reasonably good agreement with available experimental results in terms of spray penetration, drop sizes, gas and drop mean velocities, and gas and drop rms velocities. The numerical results indicate that the present parcel PDF model has the capability of accurately representing drop dispersion in dense sprays with manageable number of computational parcels.

Shang, H. M.↗