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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Time-of-Flight Estimation for Nondestructive Evaluation

Ultrasonic testing (UT) for nondestructive evaluation (NDE) is a critical entity necessary to resolve both the quality and precision questions of complex parts evolving from the classical approaches to the innovative additive manufacturing (AM) process. This modality provides the essential quantitative information for acceptance and potential flaw detectionof apart under investigation. A primary ingredient in UT besides the required precision robotic hardware for theacquisition of high-qualitymeasurement data is the underlying signal processing. It is here that much of the system performance capability resides. In this report,we discuss the basic steps in UT signal processing along with current capabilities that must be achieved in order to satisfy the criticaldemands of the various LLNL programs.In itsbasic foundations, signal processing is essentially the “extraction of critical information (signals) from noisy, uncertain data.” Clearly, in a perfect world the best signal processing is none---just make a reliable, noise-free, uncertainty-free, measurement. Unfortunately, even the best of systems is still straddled within the confines and limitations of physical instrumentation. With this in mind, we discuss the development of signal processing techniques toextract the desired UT information from noisy measurement data. We start with a discussion of a simple homogeneous representation of a “part” under investigation and its insonification by an ultrasonicexcitation from a physics-based perspective. Once developed, we briefly discussthe various choices of excitation signals and their tradeoffs.Next,we discuss a simulation approach employing simple models from the signal processing perspective and then move on to the development of the basic signal processing approach to ultrasonic signal processing all based on estimating the pulse arrival estimation. Starting with simple peak detection techniques, progressing to the processing workhorse so-called “matched-filter” and finally to the more sophisticated “model-based matched filter.”The underlying pre-and post-processing of noisy measurement data along with the application of these techniques are subsequently demonstrated on experimental ultrasonic data.Finally, we present some results for processing “weld” data when the ultrasonic excitation signal is not directly available.

42 ENGINEERING↗
DOE OSTI2021

Feasibility of DEIM for retrieving the initial field via dimensionality reduction

When parameter estimation is solved in a high-dimensional space, the dimensionality reduction strategy becomes the primary consideration for alleviating the tremendous computational cost. Here, the discrete empirical interpolation method (DEIM) is explored to retrieve the initial condition (IC) by combining the polynomial chaos (PC) based ensemble Kalman filter (i.e. PC-EnKF), where a non-intrusive PC expansion is considered as a surrogate model in place of the forward model in the prediction step of the ensemble Kalman filter, resulting in fewer forward model integrations but with a comparable accuracy as Monte Carlo-based approaches. The DEIM acts as a hyper-reduction tool to provide the low-dimensional input for the high-dimensional initial field, which can be reconstructed using the information on the sparse interpolation grid points that is adaptively obtained through PC-EnKF data assimilation method. Thus an innovative framework to reconstruct the IC is developed. The detailed procedure at each assimilation iteration includes: the determination of the spatial interpolation points, the estimation of the initial values on the interpolation locations using the optimal observations, and the reconstruction of IC in the full space. The current study uses the reconstruction field of initial conditions of the Navier-Stokes equations as an example to illustrate the efficacy of our method. The experimental results demonstrate the proposed algorithm achieves a satisfactory reconstruction for the initial field. The proposed method helps to extend the applicable area of DEIM in solving inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accelerating scoring of compounds with artificial intelligence, few works have bridged these successes back to the virtual screening community in terms of utility and forward-looking development. We demonstrate the power of high-speed ML models by scoring 1 billion molecules in under a day (50 k predictions per GPU seconds). We showcase a workflow for docking utilizing surrogate AI-based models as a pre-filter to a standard docking workflow. Our workflow is ten times faster at screening a library of compounds than the standard technique, with an error rate less than 0.01% of detecting the underlying best scoring 0.1% of compounds. Our analysis of the speedup explains that another order of magnitude speedup must come from model accuracy rather than computing speed. In order to drive another order of magnitude of acceleration, we share a benchmark dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million “in-stock” molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. We believe this is strong evidence for the community to begin focusing on improving the accuracy of surrogate models to improve the ability to screen massive compound libraries 100 × or even 1000 × faster than current techniques and reduce missing top hits. The technique outlined aims to be a fast drop-in replacement for docking for screening billion-scale molecular libraries.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A digital twin based on OpenFAST linearizations for real-time load and fatigue estimation of land-based turbines

Monitoring a wind turbine requires intensive instrumentation, which would be too cost-prohibitive to deploy to an entire wind plant. This work presents a technique that uses readily available measurements to estimate signals that would otherwise require additional instrumentation. This study presents a digital twin concept with a focus on estimating wind speed, thrust, torque, tower-top position, and loads in the tower using supervisory control and data acquisition (SCADA) measurements. The model combines a linear state-space model obtained using OpenFAST linearizations, a wind speed estimator, and a Kalman filter algorithm that integrates measurements with the state model to perform state estimations. The measurements are: top acceleration, generator torque, pitch, and rotational speed. The article extends previous work that derived the linear state-space model using a different method. The new implementation, based on OpenFAST linearization capability, allows for a systematic extension of the method to more states, inputs, outputs, and to the offshore environment. Results from the two methods are compared, and the validation is made with additional measurements using the GE 1.5-MW turbine located at the National Renewable Energy Laboratory test site. Real-time damage equivalent loads of the tower bottom moment are estimated with an average accuracy of approximately 10%. Overall, the results from this proof of concept are encouraging, and further application of the model will be considered.

17 WIND ENERGY↗
DOE OSTI2024

Recalibration of missing low-frequency variability and trends in the North Atlantic Oscillation

Abstract Multi-decadal trends in the wintertime North Atlantic Oscillation (NAO) are under-represented by coupled general circulation models (CGCMs), consistent with a lack of autocorrelation in their NAO index series. This study proposes and tests two simple “reddening” approaches for correcting this problem in simulated indices based on simple one parameter short-term (AR; Auto-Regressive order 1) and long-term (FD; Fractional-Difference) time series filters. Using CGCMs from the Coupled Model Intercomparison Project Phase 6 (CMIP6), the FD filter successfully improves the autocorrelation structure of the NAO, and in turn the simulation of extreme trends, while the AR filter is less successful. The 1963–1993 NAO trend is the maximum 31-year trend in the historical period. Raw CGCMs underestimate the likelihood of this trend by a factor of ten but this discrepancy is corrected after reddening. CMIP6 future projections show that long-term (2024–2094) NAO ensemble mean trends systematically increase with the magnitude of radiative forcing: -2.4 to 3.5 hPa/century for low-to-high forcing after reddening (more than double the range using raw output). The related likelihood of future maximum 31year trends comparable to 1963–1993 ranges from 3 to 7% whereas none of these CMIP6 projections simulate this without reddening. Near-term projections of the next 31 years (2024–2054) are less sensitive than long term trends to the future scenario, showing weak-to-no forced trend. However, reddening increases the ensemble range by 74% (to +/-1 standard deviation/decade), which could increase/decrease regional climate change signals in the Northern Hemisphere by magnitudes that are underestimated when using raw CGCM output.

Meteorology & Atmospheric Sciences↗
DOE OSTI2023

Living Filter Designs for In-Line Recovery and Sorting of Critical materials

This project explored “bio-mining” of critical materials from electronic waste (E-waste) streams by developing living filters arrays capable of recovering these materials, focusing on the platinum group metals (PGMs) and rare earth elements (REEs). While highly toxic, E-waste is considered a valuable “urban mine” as it contains critical materials such as PGMs and REEs with orders of magnitude higher purity than the richest ores. The aim of the project was to: (1) develop mechanically robust, silk-based biomaterial filtration membranes that can capture REEs from dilute aqueous waste; (2) design and build 3D bioprinted living filters containing encapsulated electrochemically active bacteria (EAB) capable of bio-reducing PGMs and recovering them from waste streams; and (3) constructing combined living filter arrays using both components to efficiently capture REE and PGM from the same waste stream. The developed silk-based filtration membranes were self-assembled using silk-nanofibrils (SNFs) derived from silkworm (Bombyx mori) cocoons in conjunction with recombinant silk-elastin-like proteins (SELPs), which contained lanthanide-binding peptide tags (LBTs) with a high affinity and specificity towards REEs. These 100% biodegradable protein-based membranes were capable of recovering up to 85% of model REE ions (Tb 3+ ) filtered through the membrane, with ~50% recovery achieved in the presence of high concentrations (100X) of common interfering metals (Ca 2+ , Cu 2+ , Fe 3+ , Zn 2+ ). REE captured by the membranes were easily recovered by applying a low pH desorption buffer. The membranes also demonstrated substantial reusability, with only a 30% loss in binding capacity after 4 cycles of REE binding and recovery. To recover the PGMs, we created a bottom-up assembling strategy to construct a living hydrogel composed of a seamlessly integrated living catalyst, Shewanella loihica PV-4 (PV-4), for metal reduction, and their structural and functional linkers, bio-reduced graphene oxide (B-rGO). This hydrogel demonstrated a close to 90% recovery of model metal ions, Pd, from a simulated e-waste leaching stream with minimum-to-no biomass production. It’s also worth noting that the Pd recovery is initiated immediately after the introduction of living hydrogel, compared to conventional biocarriers that required start-up times within hours to days. Overall, these living hydrogels demonstrated superior bioactivity, structural integrity, and agility over existing biocarriers, which offers extensive opportunities to advance the biological metal recovery with unparallel efficiency, reduced energy/material consumption, and minimal environmental impact.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybrid feature-driven learning system for abnormality detection and localization

A cyber-physical system may have a plurality of monitoring nodes each generating a series of current monitoring node values over time representing current operation of the system. A data-driven features extraction computer platform may receive the series of current monitoring node values and generate current data-driven feature vectors based on the series of current monitoring node values. A residual features extraction computer platform may receive the series of current monitoring node values, execute a system model and utilize a stochastic filter to determine current residual values, and generate current residual-driven feature vectors based on the current residual values. An abnormal detection platform may then receive the current data-driven and residual-driven feature vectors and compare the current data-driven and residual-driven feature vectors with at least one decision boundary associated with an abnormal detection model. An abnormal alert signal may then be transmitted when appropriate based on a result of said comparison.

Abbaszadeh, Masoud↗
DOE OSTI2026

Machine learning pipeline for denoising low signal-to-noise ratio and out-of-distribution transmission electron microscopy datasets

High-resolution transmission electron microscopy (HRTEM) is crucial for observing material’s structural and morphological evolution at Angstrom scales, but the electron beam can alter these processes. Devices such as CMOS-based direct-electron detectors operating in electron-counting mode can be utilized to substantially reduce the electron dosage. However, the resulting images often lead to a low signal-to-noise ratio, which requires frame integration that sacrifices temporal resolution. Several machine learning (ML) models have been recently developed to successfully denoise HRTEM images. Yet, these models are often computationally expensive, and their inference speeds on GPUs are outpaced by the imaging speed of advanced detectors, precluding in situ analysis. Furthermore, the performance of these denoising models on datasets with imaging conditions that deviate from the training datasets has not been evaluated. To mitigate these gaps, we propose a new self-supervised ML denoising pipeline specifically designed for time-series HRTEM images. This pipeline integrates a blind-spot convolution neural network with pre-processing and post-processing steps, including drift correction and low-pass filtering. Results demonstrate that our model outperforms various other ML and non-ML denoising methods in noise reduction and contrast enhancement, leading to improved visual clarity of atomic features. Additionally, the model is drastically faster than U-Net-based ML models and demonstrates excellent out-of-distribution generalization. The model’s computational inference speed is in the order of milliseconds per image, rendering it suitable for application in in-situ HRTEM experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

IBR Short Circuit Modeling in ETAP

Mohammad Zadeh from ETAP presented various modeling improvements that included the following: • Address convergence issues by using complete Norton Equivalent model including the IBR series filter impedance. • Fault ride through identification within iterations while short circuit results have not been converged and how that may impact final SC results. • Options for FRT curve 1- using a timer to lock FRT logic vs a hysteresis in FRT curve to avoid unwanted toggling. • Report recent co-operation between software vendors (Aspen, CAPE and ETAP) for adopting a C++ interface for IBR blackbox SC modeling. There was lot of interest to know about the model improvements that are being considered.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

NEAR: Neural Embeddings for Amino acid Relationships

Protein language models (PLMs) have recently demonstrated potential to supplant classical protein database search methods based on sequence alignment, but are slower than common alignment-based tools and appear to be prone to a high rate of false labeling. Here, we present NEAR, a method based on neural representation learning that is designed to improve both speed and accuracy of search for likely homologs in a large protein sequence database. NEAR’s ResNet embedding model is trained using contrastive learning guided by trusted sequence alignments. It computes per-residue embeddings for target and query protein sequences, and identifies alignment candidates with a pipeline consisting of residue-level k-NN search and a simple neighbor aggregation scheme. Tests on a benchmark consisting of trusted remote homologs and randomly shuffled decoy sequences reveal that NEAR substantially improves accuracy relative to state-of-the-art PLMs, with lower memory requirements and faster embedding and search speed. While these results suggest that the NEAR model may be useful for standalone homology detection with increased sensitivity over standard alignment-based methods, in this manuscript we focus on a more straightforward analysis of the model’s value as a high-speed pre-filter for sensitive annotation. In that context, NEAR is at least 5x faster than the pre-filter currently used in the widely-used profile hidden Markov model (pHMM) search tool HMMER3, and also outperforms the pre-filter used in our fast pHMM tool, nail.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Denoising Seismic Waveforms Using a Wavelet-Transform-Based Machine-Learning Method

Seismic waveform data recorded at stations can be thought of as a superposition of the signal from a source of interest and noise from other sources. Frequency‐based filtering methods for waveform denoising do not result in desired outcomes when the targeted signal and noise occupy similar frequency bands. Recently, denoising techniques based on deep‐learning convolutional neural networks (CNNs), in which a recorded waveform is decomposed into signal and noise components, have led to improved results. These CNN methods, which use short‐time Fourier transform representations of the time series, provide signal and noise masks for the input waveform. These masks are used to create denoised signal and designaled noise waveforms, respectively. However, advancements in the field of image denoising have shown the benefits of incorporating discrete wavelet transforms (DWTs) into CNN architectures to create multilevel wavelet CNN (MWCNN) models. The MWCNN model preserves the details of the input due to the good time–frequency localization of the DWT. In this report we use a data set of over 382,000 constructed seismograms recorded by the University of Utah Seismograph Stations network to compare the performance of CNN and MWCNN‐based denoising models. Evaluation of both models on constructed test data shows that the MWCNN model outperforms the CNN model in the ability to recover the ground‐truth signal component in terms of both waveform similarity and preservation of amplitude information. Model evaluation of real‐world data shows that both the CNN and MWCNN models outperform standard band‐pass filtering (BPF; average improvement in signal‐to‐noise ratio of 9.6 and 19.7 dB, respectively, with respect to BPF). Evaluation of continuous data suggests the MWCNN denoiser can improve both signal detection capabilities and phase arrival time estimates.

58 GEOSCIENCES↗
DOE OSTI2024

A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis

Understanding fungal lipid biology and metabolism is critical for antifungal target discovery as lipids play central roles in cellular processes. Nuances in lipid structural differences can significantly impact their functions, making it necessary to characterize lipids in detail to enable and understanding of their roles in these complex systems. In particular, lipid double bond (DB) locations are an important component of lipid structure that can only be determined using a few specialized analytical techniques. Ozone-induced dissociation mass spectrometry (OzID-MS) is one such technique that uses ozone to break lipid DBs, producing pairs of characteristic fragments that allow the determination of DB positions. In this work we apply OzID-MS and LipidOz software to analyze the complex lipids of Saccharomyces cerevisiae yeast strains transfected with different fatty acid desaturases from Histoplasma capsulatum to determine the specific unsaturated lipids produce. The automated data analysis in LipidOz made the determination of DB positions from this large dataset more practical, but manual verification for all targets was still time-consuming. The DL model reduces manual involvement in data analysis, but since it was trained using mammalian lipid extracts, the prediction accuracy on yeast-derived data was reduced. We addressed both shortcomings by retraining the DL model to act as a pre-filter to prioritize targets for automated analysis, providing confident manually verified results but requiring less computational time and manual effort. Our workflow resulted in the determination of novel DB positions and enzymatic specificity.

mass spectrometry, deep learning, Lipidomics, doub↗
DOE OSTI2022

A High‐Resolution Tropical Mesoscale Convective System Reanalysis (TMeCSR)

Abstract Modern global reanalysis products have greatly accelerated meteorological research in synoptic‐to‐planetary‐scale phenomena. However, their use in studying tropical mesoscale convective systems (MCSs) and their regional‐to‐global impact has mostly been limited to supplying initial and boundary conditions for MCS‐resolving simulations and providing information about the large‐scale environments of MCSs. These limitations are due to difficulties in resolving tropical MCS dynamics in the relatively low‐resolution global models and that tropical MCSs often occur over poorly observed regions. In this work, a Tropical MCS‐resolving Reanalysis product (TMeCSR) was created over a region with frequent tropical MCSs. This region spans the tropical Indian Ocean, tropical continental Asia, Maritime Continent, and Western Pacific. TMeCSR is produced by assimilating all‐sky infrared radiances from geostationary satellites and other conventional observations into an MCS‐resolving regional model using the Ensemble Kalman Filter. The resulting observation‐constrained high‐resolution (9‐km grid spacing) data set is available hourly during the boreal summer (June‐August) of 2017, during which widespread severe flooding occurred. Comparisons of TMeCSR and European Center for Medium Range Weather Forecast Reanalysis version 5 (ERA5) against independent satellite retrievals indicate that TMeCSR's cloud and multiscale rain fields are better than those of ERA5. Furthermore, TMeCSR better captured the diurnal variability of rainfall and the statistical characteristics of MCSs. Forecasts initialized from TMeCSR also have more accurate rain and clouds than those initialized from ERA5. The TMeCSR and ERA5 forecasts have similar performances with respect to sounding and surface observations. These results indicate that TMeCSR is a promising MCS‐resolving data set for tropical MCS studies.

Chan, Man‐Yau↗
DOE OSTI2025

A Cost-Effective Wave Energy Harvesting System with Maximum Power Point Tracking Capability

In this paper, we propose a low-cost bidirectional four-switch inverter that transfers three-phase energy between a permanent magnet synchronous generator (PMSG) driven by a wave energy collector and the power grid or a local ac load. To achieve high control performance, the machine-side inverter uses a high-gain observer for rotor position estimation and a Lyapunov-based approach for torque control. For the gridside inverter control, we estimate the filter capacitor voltage with a model reference adaptive system and control the dc-link voltage with a Lyapunov-based energy function. We also track the maximum power point from the sea waves with an integral control law that actively matches the generator impedance with that of the wave collection device. The proposed system supports both grid-following/forming modes. We validate our control design with simulation results on a 3-kW hardware setup.

wave energy, power systems integration, control de↗
DOE OSTI2021

Assimilation of a Coordinated Fleet of Uncrewed Aircraft System Observations in Complex Terrain: EnKF System Design and Preliminary Assessment

Abstract Uncrewed aircraft system (UAS) observations collected during the 2018 Lower Atmospheric Process Studies at Elevation—a Remotely Piloted Aircraft Team Experiment (LAPSE-RATE) field campaign were assimilated into a high-resolution configuration of the Weather Research and Forecasting Model using an ensemble Kalman filter. The benefit of UAS observations was assessed for a terrain-driven (drainage and upvalley) flow event that occurred within Colorado’s San Luis Valley (SLV) using independent observations. The analysis and prediction of the strength, depth, and horizontal extent of drainage flow from the Saguache Canyon and the subsequent transition to upvalley and up-canyon flow were improved relative to that obtained both without data assimilation (benchmark) and when only surface observations were assimilated. Assimilation of UAS observations greatly improved the analyses of vertical variations in temperature, relative humidity, and winds at multiple locations in the northern portion of the SLV, with reductions in both bias and the root-mean-square error of roughly 40% for each variable relative to the benchmark run. Despite these noted improvements, some biases remain that were tied to measurement error and/or the impact of the boundary layer parameterization on vertically spreading the observations, both of which require further exploration. The results presented here highlight how observations obtained with a fleet of profiling UAS improve limited-area, high-resolution analyses and short-term forecasts in complex terrain.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

HiFiAdapterFilt, a memory efficient read processing pipeline, prevents occurrence of adapter sequence in PacBio HiFi reads and their negative impacts on genome assembly

Abstract Background Pacific Biosciences HiFi read technology is currently the industry standard for high accuracy long-read sequencing that has been widely adopted by large sequencing and assembly initiatives for generation of de novo assemblies in non-model organisms. Though adapter contamination filtering is routine in traditional short-read analysis pipelines, it has not been widely adopted for HiFi workflows. Results Analysis of 55 publicly available HiFi datasets revealed that a read-sanitation step to remove sequence artifacts derived from PacBio library preparation from read pools is necessary as adapter sequences can be erroneously integrated into assemblies. Conclusions Here we describe the nature of adapter contaminated reads, their consequences in assembly, and present HiFiAdapterFilt, a simple and memory efficient solution for removing adapter contaminated reads prior to assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Ising-CF: A Pathbreaking Collaborative Filtering Method Through Efficient Ising Machine Learning

Due to Ising models’ strong expressivity and Ising machines’ unique computational power, it is highly desired if Ising-based learning can be used in real-world applications. Unfortunately, the challenges in learning Ising models and gaps between the practical accuracy of Ising machines and the theoretical accuracy of Ising models impede the realization of Ising machines’ potential. Hence, we propose an Ising Machine Learning framework, Ising-CF, for collaborative filtering, a widely-used recommendation method. Specifically, Ising-CF uses Linear Neural Networks with Besag’s pseudo-likelihood and voltage polarization for fast, accurate Ising model learning and an Ising-specific logarithmic quantization for ns-level Ising machine inference with near-theoretical accuracy, 7.3% over SOTA.

Liu, Zhuo↗
DOE OSTI2022

Simulating Atmospheric Boundary Layer Turbulence with Nek5000/RS

We present large-eddy-simulation (LES) modeling approaches for the simulation of atmospheric boundary layer turbulence that are of direct relevance to wind energy production. In this report, we study a GABLS benchmark problem using high-order spectral element code Nek5000/RS, which is supported under the DOE’s Exascale Computing Project (ECP) Center for Efficient Exascale Discretizations (CEED) project, targeting application simulations on various acceleration-device based exascale computing platforms [1, 2]. We demonstrate our newly developed subgrid-scale (SGS) models based on high-pass filter (HPF), mean-field eddy viscosity (MFEV), and Smagorinsky (SMG) with no-slip and traction boundary conditions, provided with low-order statistics, convergence and turbulent structure analysis. The model fidelity and scaling performance of Nek5000/RS on DOE’s leadership computing platforms in comparison to those of AMR-Wind, a block-structured second-order finite-volume code with adaptive-mesh-refinement capabilities, are discussed in [3].

17 WIND ENERGY↗