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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Hydrological connectivity: a review and emerging strategies for integrating measurement, modeling, and management

This review synthesizes methods for measuring, modeling, and managing hydrologic connectivity, offering pathways to improve practices and address environmental challenges (e.g., climate change) and sustainability. As a key driver of water movement and nutrient cycling, hydrologic connectivity influences flood mitigation, water quality regulation, and biodiversity conservation. However, traditional field-based methods (e.g., dye tracing), indirect measurements (e.g., runoff analysis), and remote sensing techniques (e.g., InSAR) often struggle to capture the complexity of catchment-scale interactions. Similarly, modeling approaches—including process-based and percolation theory-based models, graph theory, and entropy-based metrics—face limitations in fully representing these interconnected processes. Both modeling and measurement techniques are constrained by inadequate spatial and temporal coverage, high data demands, computational complexity, and difficulties in representing subsurface connectivity. Subsequently, we critique current management practices that prioritize isolated variables (e.g., streamflow, sediment transport) over system-wide strategies and emphasize the need for adaptive, connectivity-based approaches in water resource planning and restoration. Moving forward, we highlight the importance of interdisciplinary collaboration, technological innovations (e.g., AI-driven modeling, real-time monitoring), and integrated frameworks to improve connectivity measurement, modeling, and adaptive management to restore fragmented hydrologic networks. This integrated approach sets the stage for transformative water resource management, fostering proactive policy development and stakeholder engagement.

Dwivedi, Dipankar↗
DOE OSTI2024

3D Geologic Framework Modelling of the Los Alamos National Laboratory Site and Pajarito Plateau: Integrating a realistic 3D fault network and modelling subsurface relationships in a sparsely sampled and complex geologic region

The subsurface geology beneath the Pajarito Plateau is critical to understanding the seismic hazard of the Pajarito Fault System, yet our understanding of this geology is relatively poor. While previous 3D geologic framework models of the area have been created for the purposes of understanding hydrogeologic flow, they are inadequate for the purposes of understanding the Pajarito Fault System. The specific challenges of using oil and gas software for this purpose include: (1) the geologic complexities resulting from volcanism and tectonism; (2) a need for a high level of stratigraphic detail over a large area; (3) a near complete lack of seismic data; and (4) sparse wellbore data. Presented here is a workflow that handles these challenges of adapting commercially available software used by the oil and gas industries to this seismic hazard problem.

58 GEOSCIENCES↗
DOE OSTI2025

Building molecular model series from heterogeneous CryoEM structures using Gaussian mixture models and deep neural networks

Cryogenic electron microscopy (CryoEM) produces structures of macromolecules at near-atomic resolution. However, building molecular models with good stereochemical geometry from those structures can be challenging and time-consuming, especially when many structures are obtained from datasets with conformational heterogeneity. Here we present a model refinement protocol that automatically generates series of molecular models from CryoEM datasets, which describe the dynamics of the macromolecular system and have near-perfect geometry scores. This method makes it easier to interpret the movement of the protein complex from heterogeneity analysis and to compare the structural dynamics observed from CryoEM data with results from other experimental and simulation techniques.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Protein model quality assessment using rotation–equivariant transformations on point clouds

Machine learning research concerning protein structure has seen a surge in popularity over the last years with promising advances for basic science and drug discovery. Working with macromolecular structure in a machine learning context requires an adequate numerical representation, and researchers have extensively studied representations such as graphs, discretized 3D grids, and distance maps. As part of CASP14, we explored a new and conceptually simple representation in a blind experiment: atoms as points in 3D, each with associated features. These features—initially just the basic element type of each atom—are updated through a series of neural network layers featuring rotation-equivariant convolutions. Starting from all atoms, we further aggregate information at the level of alpha carbons before making a prediction at the level of the entire protein structure. We find that this approach yields competitive results in protein model quality assessment despite its simplicity and despite the fact that it incorporates minimal prior information and is trained on relatively little data. As a result, its performance and generality are particularly noteworthy in an era where highly complex, customized machine learning methods such as AlphaFold 2 have come to dominate protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Seismic source characterization of the Arabian Peninsula and Zagros Mountains from regional moment tensor and coda envelopes

Reliable estimates of moment magnitude and source mechanism for seismic events in the Middle East can be challenging due to a small number of openly available stations, the complex tectonic setting, and regions of high attenuation. Access to high-quality waveform data from well-calibrated regional seismic stations is fundamental in producing robust and stable estimates of earthquake source parameters, particularly when measurements of absolute ground motion amplitudes are required. Earthquake source mechanism and moment magnitude are invaluable information in the assessment of seismic hazard, plate motions, and the characterization of faults and regional stress field. The expansion of the Kingdom of Saudi Arabia’s national seismic network in the past several decades provides an opportunity to develop the capabilities of routine focal mechanism and moment magnitude estimations. In this study, we use time-domain full waveform moment tensor inversion and coda envelope–derived amplitude measurements to solve for earthquake source mechanism, moment magnitudes, and their source type. Furthermore, we compared the moment magnitudes calculated from the two methods and publicly available earthquake catalogs and discuss the implications of the obtained source parameters.

58 GEOSCIENCES↗
DOE OSTI2021

Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Multi-resolution partial differential equations preserved learning framework for spatiotemporal dynamics

Traditional data-driven deep learning models often struggle with high training costs, error accumulation, and poor generalizability in complex physical processes. Physics-informed deep learning (PiDL) addresses these challenges by incorporating physical principles into the model. Most PiDL approaches regularize training by embedding governing equations into the loss function, yet this depends heavily on extensive hyperparameter tuning to weigh each loss term. To this end, we propose to leverage physics prior knowledge by “baking” the discretized governing equations into the neural network architecture via the connection between the partial differential equations (PDE) operators and network structures, resulting in a PDE-preserved neural network (PPNN). This method, embedding discretized PDEs through convolutional residual networks in a multi-resolution setting, largely improves the generalizability and long-term prediction accuracy, outperforming conventional black-box models. The effectiveness and merit of the proposed methods have been demonstrated across various spatiotemporal dynamical systems governed by spatiotemporal PDEs, including reaction-diffusion, Burgers’, and Navier-Stokes equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The Galaxy platform for accessible, reproducible, and collaborative data analyses: 2024 update

Galaxy (https://galaxyproject.org) is deployed globally, predominantly through free-to-use services, supporting user-driven research that broadens in scope each year. Users are attracted to public Galaxy services by platform stability, tool and reference dataset diversity, training, support and integration, which enables complex, reproducible, shareable data analysis. Applying the principles of user experience design (UXD), has driven improvements in accessibility, tool discoverability through Galaxy Labs/subdomains, and a redesigned Galaxy ToolShed. Galaxy tool capabilities are progressing in two strategic directions: integrating general purpose graphical processing units (GPGPU) access for cutting-edge methods, and licensed tool support. Engagement with global research consortia is being increased by developing more workflows in Galaxy and by resourcing the public Galaxy services to run them. The Galaxy Training Network (GTN) portfolio has grown in both size, and accessibility, through learning paths and direct integration with Galaxy tools that feature in training courses. Code development continues in line with the Galaxy Project roadmap, with improvements to job scheduling and the user interface. Environmental impact assessment is also helping engage users and developers, reminding them of their role in sustainability, by displaying estimated CO 2 emissions generated by each Galaxy job.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗
DOE OSTI2020

A Sheaf Theoretical Approach to Uncertainty Quantification of Heterogeneous Geolocation Information

Integration of multiple, heterogeneous sensors is a challenging problem across a range of applications. Prominent among these are multi-target tracking, where one must combine observations from different sensor types in a meaningful and efficient way to track multiple targets. Because different sensors have differing error models, we seek a theoretically justified quantification of the agreement among ensembles of sensors, both overall for a sensor collection, and also at a fine-grained level specifying pairwise and multi-way interactions among sensors. We demonstrate that the theory of mathematical sheaves provides a unified answer to this need, supporting both quantitative and qualitative data. Furthermore, the theory provides algorithms to globalize data across the network of deployed sensors, and to diagnose issues when the data do not globalize cleanly. We demonstrate and illustrate the utility of sheaf-based tracking models based on experimental data of a wild population of black bears in Asheville, North Carolina. A measurement model involving four sensors deployed among the bears and the team of scientists charged with tracking their location is deployed. This provides a sheaf-based integration model which is small enough to fully interpret, but of sufficient complexity to demonstrate the sheaf’s ability to recover a holistic picture of the locations and behaviors of both individual bears and the bear-human tracking system. A statistical approach was developed in parallel for comparison, a dynamic linear model which was estimated using a Kalman filter. This approach also recovered bear and human locations and sensor accuracies. When the observations are normalized into a common coordinate system, the structure of the dynamic linear observation model recapitulates the structure of the sheaf model, demonstrating the canonicity of the sheaf-based approach. However, when the observations are not so normalized, the sheaf model still remains valid.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

WHONDRS-GUI: a web application for global survey of surface water metabolites

Background The Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) is a consortium that aims to understand complex hydrologic, biogeochemical, and microbial connections within river corridors experiencing perturbations such as dam operations, floods, and droughts. For one ongoing WHONDRS sampling campaign, surface water metabolite and microbiome samples are collected through a global survey to generate knowledge across diverse river corridors. Metabolomics analysis and a suite of geochemical analyses have been performed for collected samples through the Environmental Molecular Sciences Laboratory (EMSL). The obtained knowledge and data package inform mechanistic and data-driven models to enhance predictions of outcomes of hydrologic perturbations and watershed function, one of the most critical components in model-data integration. To support efforts of the multi-domain integration and make the ever-growing data package more accessible for researchers across the world, a Shiny/R Graphical User Interface (GUI) called WHONDRS-GUI was created. Results The web application can be run on any modern web browser without any programming or operational system requirements, thus providing an open, well-structured, discoverable dataset for WHONDRS. Together with a context-aware dynamic user interface, the WHONDRS-GUI has functionality for searching, compiling, integrating, visualizing and exporting different data types that can easily be used by the community. The web application and data package are available at https://data.ess-dive.lbl.gov/view/doi:10.15485/1484811 , which enables users to simultaneously obtain access to the data and code and to subsequently run the web app locally. The WHONDRS-GUI is also available for online use at Shiny Server ( https://xmlin.shinyapps.io/whondrs/ ).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

2D-to-3D image translation of complex nanoporous volumes using generative networks

Image-based characterization offers a powerful approach to studying geological porous media at the nanoscale and images are critical to understanding reactive transport mechanisms in reservoirs relevant to energy and sustainability technologies such as carbon sequestration, subsurface hydrogen storage, and natural gas recovery. Nanoimaging presents a trade off, however, between higher-contrast sample-destructive and lower-contrast sample-preserving imaging modalities. Furthermore, high-contrast imaging modalities often acquire only 2D images, while 3D volumes are needed to characterize fully a source rock sample. In this work, we present deep learning image translation models to predict high-contrast focused ion beam-scanning electron microscopy (FIB-SEM) image volumes from transmission X-ray microscopy (TXM) images when only 2D paired training data is available. We introduce a regularization method for improving 3D volume generation from 2D-to-2D deep learning image models and apply this approach to translate 3D TXM volumes to FIB-SEM fidelity. We then segment a predicted FIB-SEM volume into a flow simulation domain and calculate the sample apparent permeability using a lattice Boltzmann method (LBM) technique. Results show that our image translation approach produces simulation domains suitable for flow visualization and allows for accurate characterization of petrophysical properties from non-destructive imaging data.

58 GEOSCIENCES↗
DOE OSTI2022

Development of machine learning framework for interface force closures based on bubble tracking data

Interfacial force closures in the two-fluid model play a critical role for the predictive capabilities of void fraction distribution. However, the practices of interfacial force modeling have long been challenged by the inherent physical complexity of the two-phase flows. The rapidly expanding computational capabilities in the recent years have made high-fidelity data from the interface-captured direct numerical simulation become more available, and hence potential for data-driven interfacial force modeling has prevailed. In this work, we established a data-driven modeling framework integrated to the HZDR multiphase Eulerian-Eulerian framework for computational fluid dynamics simulations. The data-driven framework is verified in a benchmark problem, where a feedforward neural network managed to capture the non-linear mapping between bubble Reynolds number and drag coefficient and reproduce the void distribution resulting from the baseline model in the test case. The second focus is on utilizing the bubble tracking data set to form a closure for the bubble drag in the turbulent bubbly flow, in which the drag coefficient is set to be correlated with the bubble Reynolds number and the Eötvös number. Pseudo-steady state filtering in the Frenet Frame was carried out to obtain the drag coefficient from the turbulent bubbly flow data. The performance of the data-driven drag model is also examined through a case study, where improvement of model’s prediction near-wall is regarded necessary. In conclusion, discussion and further plans of investigation are provided.

42 ENGINEERING↗
DOE OSTI2022

Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous systems: the amorphous structure of polymers requires multiple, repeated sampling to reduce noise and the slow relaxation requires long simulation time for convergence. Here, we accelerate the screening with a multi-task graph neural network that learns from a large amount of noisy, unconverged, short MD data and a small number of converged, long MD data. We achieve accurate predictions of 4 different converged properties and screen a space of 6247 polymers that is orders of magnitude larger than previous computational studies. Further, we extract several design principles for polymer electrolytes and provide an open dataset for the community. Our approach could be applicable to a broad class of material discovery problems that involve the simulation of complex, amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Open Science principles for accelerating trait-based science across the Tree of Life

Synthesizing trait observations and knowledge across the Tree of Life remains a grand challenge for biodiversity science. Species traits are widely used in ecological and evolutionary science, and new data and methods have proliferated rapidly. Yet accessing and integrating disparate data sources remains a considerable challenge, slowing progress toward a global synthesis to integrate trait data across organisms. Trait science needs a vision for achieving global integration across all organisms. In this perspective, we outline how the adoption of key Open Science principles—open data, open source and open methods—is transforming trait science, increasing transparency, democratizing access and accelerating global synthesis. To enhance widespread adoption of these principles, we introduce the Open Traits Network (OTN), a global, decentralized community welcoming all researchers and institutions pursuing the collaborative goal of standardizing and integrating trait data across organisms. We demonstrate how adherence to Open Science principles is key to the OTN community and outline five activities that can accelerate the synthesis of trait data across the Tree of Life, thereby facilitating rapid advances to address scientific inquiries and environmental issues. Lessons learned along the path to a global synthesis of trait data will provide a framework for addressing similarly complex data science and informatics challenges.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Cognitive simulation models for inertial confinement fusion: Combining simulation and experimental data

The design space for inertial confinement fusion (ICF) experiments is vast, and experiments are extremely expensive. Researchers rely heavily on computer simulations to explore the design space in search of high-performing implosions. However, ICF multiphysics codes must make simplifying assumptions, and thus deviate from experimental measurements for complex implosions. For more effective design and investigation, simulations require input from past experimental data to better predict future performance. In this work, we describe a cognitive simulation method for combining simulation and experimental data into a common, predictive model. This method leverages a machine learning technique called “transfer learning,” the process of taking a model trained to solve one task, and partially retraining it on a sparse dataset to solve a different, but related task. In the context of ICF design, neural network models are trained on large simulation databases and partially retrained on experimental data, producing models that are far more accurate than simulations alone. Here, we demonstrate improved model performance for a range of ICF experiments at the National Ignition Facility and predict the outcome of recent experiments with less than 10% error for several key observables. We discuss how the methods might be used to carry out a data-driven experimental campaign to optimize performance, illustrating the key product—models that become increasingly accurate as data are acquired.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Session Introduction: Graph Representations and Algorithms in Biomedicine

Connectivity is a fundamental property of biological systems: on the cellular level, proteins interact with each other to form protein-protein interaction networks (PPIs); on the organism level, neurons are arranged in a network; and on a community-level, species can have complex relationships with one another that drive the development and balance of an ecosystem. Graphs, representations of systems consisting of entities as vertices and their connections as edges, are a useful structure to characterize many such systems. Such models can be used to understand biological systems that naturally have a network structure, including PPIs, biological neurons, and ecosystems. In today’s information age, graph representations and algorithms (often in combination with machine learning techniques) are used to organize massive amounts of related data, much of which may be heterogeneous or unstructured, and identify patterns that represent novel biological insights. PSB’s 2023 session “Graph Representations and algorithms in Biomedicine,” encompasses modern developments in graph theory and its applications to various fields of biomedicine. This session includes a wide range of research - knowledge graphs built from text-mined health data, heterogeneous networks using multi-omic databases, and graphs refined to represent uncertainty or improve memory usage.

Chrisman, Brianna S.↗
DOE OSTI2025

National Laboratories for Environmental Management and Stewardship (NNLEMS) National Lab Capabilities in Unmanned Aerial Systems (UAS) (Revision 1)

The Network of National Laboratories for Environmental Management and Stewardship (NNLEMS) formed an Unoccupied Aircraft Systems (UAS) topical team in spring 2025 for the purpose of documenting the capabilities of the National Laboratories relevant to the goals and needs of the Department of Energy (DOE) Office of Legacy Management (LM). The team was comprised of representatives from eight National Laboratories (Table 1), thereby bringing diverse skillsets from across the DOE complex. Recognizing that LM has extensive experience working with UAS contractors and using data collected from UAS, the topical team focused on the National Laboratories’ unique capabilities and types of scientific investigations that are not yet commercially available or easily contracted as services.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗