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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Two-Stage Gauss-Seidel Preconditioners and Smoothers for Krylov Solvers on a GPU Cluster: Preprint

Gauss-Seidel (GS) relaxation is often employed as a preconditioner for a Krylov solver or as a smoother for Algebraic Multigrid (AMG). However, the requisite sparse triangular solve is difficult to parallelize on many-core architectures such as graphics processing units (GPUs). In the present study, the performance of the sequential GS relaxation based on a triangular solve is compared with two-stage variants, replacing the direct triangular solve with a fixed number of inner Jacobi-Richardson (JR) iterations. When a small number of inner iterations is sufficient to maintain the Krylov convergence rate, the two-stage GS (GS2) often outperforms the sequential algorithm on many-core architectures. The GS2 algorithm is also compared with JR. When they perform the same number of ops for SpMV (e.g. three JR sweeps compared to two GS sweeps with one inner JR sweep), the GS2 iterations, and the Krylov solver preconditioned with GS2, may converge faster than the JR iterations. Moreover, for some problems (e.g. elasticity), it was found that JR may diverge with a damping factor of one, whereas two-stage GS may improve the convergence with more inner iterations. Finally, to study the performance of the two-stage smoother and preconditioner for a practical problem, these were applied to incompressible uid ow simulations on GPUs.

algebraic multigrid↗
DOE OSTI2020

Constraining the scatter in the galaxy–halo connection at Milky Way masses

In this work, we develop and implement two new methods for constraining the scatter in the relationship between galaxies and dark matter haloes. These new techniques are sensitive to the scatter at low halo masses, making them complementary to previous constraints that are dependent on clustering amplitudes or rich galaxy groups, both of which are only sensitive to more massive haloes. In both of our methods, we use a galaxy group finder to locate central galaxies in the Sloan Digital Sky Survey main galaxy sample. Our first technique uses the small-scale cross-correlation of central galaxies with all lower mass galaxies. This quantity is sensitive to the satellite fraction of low-mass galaxies, which is in turn driven by the scatter between haloes and galaxies. The second technique uses the kurtosis of the distribution of line-of-sight velocities between central galaxies and neighbouring galaxies. This quantity is sensitive to the distribution of halo masses that contain the central galaxies at fixed stellar mass. Theoretical models are constructed using peak halo circular velocity, Vpeak, as our property to connect galaxies to haloes, and all comparisons between theory and observation are made after first passing the model through the group-finding algorithm. We parametrize scatter as a lognormal distribution in M* at fixed Vpeak, σ[M*|Vpeak]. The cross-correlation technique yields a constraint of σ[M*|Vpeak] = 0.27 ± 0.05 dex at a mean Vpeak of 168 km s-1, corresponding to a scatter in log M* at fixed Mh of σ[M*|Mh] = 0.38 ± 0.06 dex at $M_\text{h}=10^{11.8}\, \text{M}_\odot$. The kurtosis technique yields σ[M*|Vpeak] = 0.30 ± 0.03 at Vpeak = 209 km s-1, corresponding to σ[M*|Mh] = 0.34 ± 0.04 at $M_\text{h}=10^{12.2}\, \text{M}_\odot$. The values of σ[M*|Mh] are significantly larger than the constraints at higher masses, in agreement with the results of hydrodynamic simulations. This increase is only partly due to the scatter between Vpeak and Mh, and it represents an increase of nearly a factor of 2 relative to the values inferred from clustering and group studies at high masses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics

Zeolites are indispensable heterogeneous catalysts in industrial chemical processes, valued for their strong Brønsted acidity, well-defined microporous frameworks, and tunable pore structures. Their catalytic activity arises primarily from Brønsted acid sites (BAS), typically present as bridging hydroxyl groups (Si–OH–Al). Under aqueous reaction conditions, these protons interact dynamically with water and alcohol molecules, leading to complex solvation and protonation behavior within confined pores. In this study, we investigate the protonation equilibrium occurring between ethanol and water at the BAS of acidic zeolites under varying hydration levels, i.e., C2H5OH–(H2O)n, n=1–4. Local structure was analyzed through an adaptive-learning global optimization algorithm, while enhanced sampling molecular dynamics simulations with Well-Tempered Metadynamics (WMetaD) and machine learning interatomic potentials (MLPs) provide free-energy surfaces (FES) at variable hydration levels. The results reveal a strong dependence of proton localization on the degree of hydration. At low hydration (1 water molecule), the proton resides predominantly on ethanol; with 2 water molecules, it shifts toward water, and at higher hydration (3 or more water molecules), it becomes extensively delocalized over the water cluster. These findings underscore the critical role of solvation in modulating acid site behavior and suggest that a minimum of three water molecules is necessary to fully stabilize the proton on water within the zeolite framework. This solvation threshold has significant implications for catalytic processes, particularly in biomass conversion reactions where alcohol protonation is a key step in dehydration mechanisms.

machine learning↗
DOE OSTI2024

Plan Position Indicator Hydrometeor Field Statistics (PPIHYD) Evaluation Data Product Version 1.0

The PPIHYD evaluation data product provides distinct hydrometeor field statistics calculated from U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility scanning radar plan position indicator (PPI) scans. These statistics include the equivalent reflectivity factor and Doppler spectral width percentiles, min/max values, and first four moments (mean, standard deviation, skewness, and kurtosis) of distinct hydrometeor features (clustered hydrometeor fields). Statistics also include morphological properties, water content and precipitation rate parameterization-based estimates, and thermodynamic properties interpolated using the Interpolated Sonde value-added product (INTERPSONDE VAP). The data set is organized in tabular form and is accompanied by mask arrays with corresponding indices. This straightforward file structure simplifies scanning radar data processing and renders this data set useful for process understanding and model evaluation studies. This report describes the data set and its processing algorithm and provides some examples.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Implementation of a practical Markov chain Monte Carlo sampling algorithm in PyBioNetFit

Abstract Summary Bayesian inference in biological modeling commonly relies on Markov chain Monte Carlo (MCMC) sampling of a multidimensional and non-Gaussian posterior distribution that is not analytically tractable. Here, we present the implementation of a practical MCMC method in the open-source software package PyBioNetFit (PyBNF), which is designed to support parameterization of mathematical models for biological systems. The new MCMC method, am, incorporates an adaptive move proposal distribution. For warm starts, sampling can be initiated at a specified location in parameter space and with a multivariate Gaussian proposal distribution defined initially by a specified covariance matrix. Multiple chains can be generated in parallel using a computer cluster. We demonstrate that am can be used to successfully solve real-world Bayesian inference problems, including forecasting of new Coronavirus Disease 2019 case detection with Bayesian quantification of forecast uncertainty. Availability and implementation PyBNF version 1.1.9, the first stable release with am, is available at PyPI and can be installed using the pip package-management system on platforms that have a working installation of Python 3. PyBNF relies on libRoadRunner and BioNetGen for simulations (e.g. numerical integration of ordinary differential equations defined in SBML or BNGL files) and Dask.Distributed for task scheduling on Linux computer clusters. The Python source code can be freely downloaded/cloned from GitHub and used and modified under terms of the BSD-3 license (https://github.com/lanl/pybnf). Online documentation covering installation/usage is available (https://pybnf.readthedocs.io/en/latest/). A tutorial video is available on YouTube (https://www.youtube.com/watch?v=2aRqpqFOiS4&t=63s). Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Automated identification of deformation twin systems in Mg WE43 from SEM DIC

In this study, the application of machine learning and computer vision approaches to microscale deformation data for the automated identification of deformation twinning systems, and their associated twin area, is introduced. Deformation data was obtained during in-situ SEM compression testing of a WE43 Mg alloy using digital image correlation (DIC) modified for use with electron microscopy. A 5.7 mm × 3.4 mm area of interest was analyzed, generating ~100 million data points of deformation. Experimental twin trace directions were determined by applying k-means clustering, morphological thinning, and Hough transforms to the deformation data. The identification of deformation twinning was achieved by consideration of the twin trace direction, its strain value, and its evolution. The deformation map was divided into areas corresponding to individual active twin systems, enabling the analysis of microstructure dependence of deformation behavior and twinning activity. The performance of the proposed twinning identification approach was evaluated by accuracy, precision, and sensitivity metrics. The effect of the tuning parameters used in the algorithm on the performance is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

VAST: the Void Analysis Software Toolkit

Voids are expansive regions in the universe containing significantly fewer galaxies than surrounding galaxy clusters and filaments. They are a fundamental feature of the cosmic web and provide important information about galaxy physics and cosmology. For example, correlations between voids and luminous tracers of large-scale structure improve constraints on the expansion of the universe as compared to using tracers alone, and numerous studies have shown that the void environment influences the evolution of galaxies. However, what constitutes a void is vague and formulating a concrete definition to use in a void-finding algorithm is not trivial. As a result, several different algorithms exist to identify these cosmic underdensities. Our Void Analysis Software Toolkit, or VAST, provides Python 3 implementations of two such algorithms: VoidFinder and V 2 . This consolidation of two popular void-finding algorithms allows the user to, for example, easily compare the results of their analysis using different void definitions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Randomized Cholesky Preconditioning for Graph Partitioning Applications

A graph is a mathematical representation of a network; we say it consists of a set of vertices, which are connected by edges. Graphs have numerous applications in various fields, as they can model all sorts of connections, processes, or relations. For example, graphs can model intricate transit systems or the human nervous system. However, graphs that are large or complicated become difficult to analyze. This is why there is an increased interest in the area of graph partitioning, reducing the size of the graph into multiple partitions. For example, partitions of a graph representing a social network might help identify clusters of friends or colleagues. Graph partitioning is also a widely used approach to load balancing in parallel computing. The partitioning of a graph is extremely useful to decompose the graph into smaller parts and allow for easier analysis. There are different ways to solve graph partitioning problems. For this work, we focus on a spectral partitioning method which forms a partition based upon the eigenvectors of the graph Laplacian (details presented in Acer, et. al.). This method uses the LOBPCG algorithm to compute these eigenvectors. LOBPCG can be accelerated by an operator called a preconditioner. For this internship, we evaluate a randomized Cholesky (rchol) preconditioner for its effectiveness on graph partitioning problems with LOBPCG. We compare it with two standard preconditioners: Jacobi and Incomplete Cholesky (ichol). This research was conducted from August to December 2021 in conjunction with Sandia National Laboratories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary

We develop an efficient molecular-statics algorithm for predicting local solute-solute interaction effects on grain-boundary segregation. This algorithm is applied to the segregation and interaction of Ni and Cu solutes in a Σ9 (221) symmetric tilt grain boundary in Ag. It is found that the strength of interaction between two solutes directly correlates with the change of average segregation energy in the local atomic environment of a fixed grain-boundary solute. It is shown that local interaction effects at grain boundaries can be either attractive or repulsive wherein long-range attractive effects increase the propensity for solute cluster nucleation. This study underscores the atomic nature of grain-boundary solute segregation and provides a tool that could yield meaningful insight into heterogeneous solute segregation phenomena in polycrystalline alloys beyond their dilute limit.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration

The many-body expansion lies at the heart of numerous fragment-based methods that are intended to sidestep the nonlinear scaling of ab initio quantum chemistry, making electronic structure calculations feasible in large systems. In principle, inclusion of higher-order n-body terms ought to improve the accuracy in a controllable way, but unfavorable combinatorics often defeats this in practice and applications with n ≥ 4 are rare. Here, we outline an algorithm to overcome this combinatorial bottleneck, based on a bottom-up approach to energy-based screening. This is implemented within a new open-source software application (“Fragme∩t”), which is integrated with a lightweight semi-empirical method that is used to cull subsystems, attenuating the combinatorial growth of higher-order terms in the graph that is used to manage the calculations. This facilitates applications of unprecedented size, and we report four-body calculations in (H2O)64 clusters that afford relative energies within 0.1 kcal/mol/monomer of the supersystem result using less than 10% of the unique subsystems. We also report n-body calculations in (H2O)20 clusters up to n = 8, at which point the expansion terminates naturally due to screening. These are the largest n-body calculations reported to date using ab initio electronic structure theory, and they confirm that high-order n-body terms are mostly artifacts of basis-set superposition error.

Chemistry↗
DOE OSTI2024

Predicting metabolic modules in incomplete bacterial genomes with MetaPathPredict

The reconstruction of complete microbial metabolic pathways using ‘omics data from environmental samples remains challenging. Computational pipelines for pathway reconstruction that utilize machine learning methods to predict the presence or absence of KEGG modules in incomplete genomes are lacking. Here, we present MetaPathPredict, a software tool that incorporates machine learning models to predict the presence of complete KEGG modules within bacterial genomic datasets. Using gene annotation data and information from the KEGG module database, MetaPathPredict employs deep learning models to predict the presence of KEGG modules in a genome. MetaPathPredict can be used as a command line tool or as a Python module, and both options are designed to be run locally or on a compute cluster. Benchmarks show that MetaPathPredict makes robust predictions of KEGG module presence within highly incomplete genomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
DOE OSTI2025

Surrogate models for development of unconventional shale reservoirs by an integrated numerical approach of hydraulic fracturing, flow and geomechanics, and machine learning

We develop well-completion surrogate models by taking an integrated workflow of hydraulic fracturing, flow, geomechanics, and machine learning simulation. There are three steps in the proposed workflow. First, history-matching processes are conducted with the field data including pumping and production data for characterization. Second, full-physics simulation is performed with various parameters of the field development (e.g., cluster spacing, clusters per stage, pumping rates and times, amount of proppant, and well spacing) to generate multiple simulation results by changing the parameters of the completion design with well-known hydraulic fracturing, reservoir, geomechanics simulators to calculate fracture geometry, reservoir depressurization, induced stress changes. The workflow is demonstrated over a field in the Southern Midland Basin. Here, we take two completion scenarios: a single well case followed by a multi-well case. Finally, a Long Short-Term Memory (LSTM) machine learning algorithm is employed to create surrogate models that can replicate the full-physics simulation results. Furthermore, results show that the trained models applied in the single well and multi-well cases for a particular geological system can provide good accuracy close to those provided by full-physics simulations. Specifically, the site-specific surrogate models can predict fracture parameters (length, height, and surface area) and cumulative production accurately with computational efficiency, suggesting our proposed workflow can be used as a pragmatic tool for expediting the well completion optimization process.

Geomechanics↗
DOE OSTI2024

Quantum Computing for Energy-Related Applications

Growing interest in quantum computing and simulations have created opportunities for its deployment to improve processes pertaining to energy production, distribution, and consumption. While quantum computing is considered as a paradigm shift in our basic understanding of physical computation, effective implementation of quantum computing in energy applications also depends on progress and development in the dimensions of both quantum computing hardware and quantum computing algorithms. To fully address the status and future challenges of quantum information science (QIS) applied within the energy sector, in this presentation, we firstly summarize recent advancements on the applications of quantum computing to energy infrastructure and materials, complex energy system processes, advanced manufacturing, and energy system security. Then, we will demonstrate the results of quantum computing both on a simulator and a quantum device accessing from OLCF. Our first example is to use the variational quantum eigensolver (VQE) with a unitary coupled cluster with singles and doubles (UCCSD) ansatz to simulate a series of LixHyq molecules (q=-1, 0, +1). The obtained results showed that the quantum computing VQE-UCCSD is comparable to classical CCSD for small systems like LiH with respect to full configuration interaction (FCI). Targeting on CO2 capture application, our second example is to use VQE to quantify molecular vibrational energies and reaction pathways between CO2 and a simplified amine-based solvent model—NH3 to form H2NCOOH. This research showcases quantum computing applications in the study of CO2 capture reactions.

Duan, Yuhua↗
DOE OSTI2020

The Completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: Large-scale structure catalogues for cosmological analysis

ABSTRACT We present large-scale structure catalogues from the completed extended Baryon Oscillation Spectroscopic Survey (eBOSS). Derived from Sloan Digital Sky Survey (SDSS) IV Data Release 16 (DR16), these catalogues provide the data samples, corrected for observational systematics, and random positions sampling the survey selection function. Combined, they allow large-scale clustering measurements suitable for testing cosmological models. We describe the methods used to create these catalogues for the eBOSS DR16 Luminous Red Galaxy (LRG) and Quasar samples. The quasar catalogue contains 343 708 redshifts with 0.8 < z < 2.2 over 4808 deg2. We combine 174 816 eBOSS LRG redshifts over 4242 deg2 in the redshift interval 0.6 < z < 1.0 with SDSS-III BOSS LRGs in the same redshift range to produce a combined sample of 377 458 galaxy redshifts distributed over 9493 deg2. Improved algorithms for estimating redshifts allow that 98 per cent of LRG observations result in a successful redshift, with less than one per cent catastrophic failures (Δz > 1000 km s−1). For quasars, these rates are 95 and 2 per cent (with Δz > 3000 km s−1). We apply corrections for trends between the number densities of our samples and the properties of the imaging and spectroscopic data. For example, the quasar catalogue obtains a χ2/DoF = 776/10 for a null test against imaging depth before corrections and a χ2/DoF= 6/8 after. The catalogues, combined with careful consideration of the details of their construction found here-in, allow companion papers to present cosmological results with negligible impact from observational systematic uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Characterization of Precipitation-Induced Radon Progeny Deposition Events Using a City-Scale Sensor Network

Networks of radiation detectors provide a platform for real-time radioactive source detection and identification in urban environments. Detection algorithms in these systems must adapt to naturally-occurring changes in background, which requires well-characterized relationships between precipitation events and their corresponding radiological signature. Here, we present a quantitative and qualitative description of rain-induced radon progeny deposition events occurring in Chicago from September 2023 to February 2024. We measure ambient gamma radiation levels, precipitation rate, temperature, pressure, and relative humidity in a network of sensor nodes. For each identified precipitation period, we decompose spectra into static- and radon-associated components as defined by a non-negative matrix factorization (NMF) algorithm. We find a consistent power-law relationship between a precipitation-dependent peak of the radon progeny proxy (RPP) and the peak strength of the radon-associated NMF component for most precipitation events. We conduct a case study of a rainfall period with abnormally high levels of implied radon progeny concentration and describe its temporal and spatial evolution. We hypothesize that this phenomenon is due to the air mass path that intersects a uranium-rich region of Wyoming. Finally, we cluster precipitation events into three distinct categories. One category roughly corresponds to events with deep low-pressure systems and high relative radon concentration, while another is characteristic of light stratiform rain with slightly higher temperatures and intermediate relative radon concentration. The third category appears to contain weak-gradient or lake breeze convection showers with intermittent precipitation and low relative radon concentration. These findings suggest that radiological anomaly detection could be improved by training unique background models corresponding to each category of meteorological event.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Flame stability analysis of flame spray pyrolysis by artificial intelligence

Flame spray pyrolysis (FSP) is a process used to synthesize nanoparticles through the combustion of an atomized precursor solution; this process has applications in catalysts, battery materials, and pigments. Current limitations revolve around understanding how to consistently achieve a stable flame and the reliable production of nanoparticles. Machine learning and artificial intelligence algorithms that detect unstable flame conditions in real time may be a means of streamlining the synthesis process and improving FSP efficiency. In this study, the FSP flame stability is first quantified by analyzing the brightness of the flame's anchor point. This analysis is then used to label data for both unsupervised and supervised machine learning approaches. The unsupervised learning approach allows for autonomous labeling and classification of new data by representing data in a reduced dimensional space and identifying combinations of features that most effectively cluster it. The supervised learning approach, on the other hand, requires human labeling of training and test data but is able to classify multiple objects of interest (such as the burner and pilot flames) within the video feed. The accuracy of each of these techniques is compared against the evaluations of human experts. Both the unsupervised and supervised approaches can track and classify FSP flame conditions in real time to alert users of unstable flame conditions. This research has the potential to autonomously track and manage flame spray pyrolysis as well as other flame technologies by monitoring and classifying the flame stability.

42 ENGINEERING↗
DOE OSTI2020

Clustering-Based Predictive Analytics to Improve Scientific Data Discovery

Given the sheer volume of scientific data archived within the data-intensive projects at the US Department of Energy's Oak Ridge National Laboratory, finding precisely what data we are looking for may not be a trivial task; conversely, we may also miss a more prominent data product. To address such issues, we propose improving the data discovery system and using data analytics methods to comprehend what specific users might be interested in based on their physiological state, search patterns, and past data usage history. This work's primary goal is to prune the complexity, increase the visibility of popular data products, and direct users toward the data that best meet their needs. The proposed algorithm constructs a user profile based on the user's explicit or implicit interactions with the system, such as items they are currently looking at on-site and the key metadata mappings related to the data set. The pattern is then used to build a training data set, which will help find relevant data to recommend to the user.

Devarakonda, Ranjeet↗