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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

DeepLynx Ecosystem 2025

Poor data integration and governance continue to plague complex engineering projects, resulting in missed cost, schedule, and performance targets. Departments operate in isolated systems with manual data exchange, creating fragmented information that compounds errors and leads to significant delays and cost overruns. The DeepLynx ecosystem addresses these challenges through an open-source, modular data management platform that transforms fragmented project data into an integrated digital thread. Built on a federated microservice architecture, the ecosystem comprises seven specialized tools centered around DeepLynx Nexus, a unified data catalog with hierarchical organization and graph-based navigation capabilities. The ecosystem includes: DeepLynx Stream for real-time timeseries data ingestion from industrial sources; DeepLynx Ingest for governed data uploads with formal review workflows; DeepLynx Lattice for ontology-based entity and relationship extraction; DeepLynx Run for workflow orchestration and secure AI/ML compute; DeepLynx Visualize for 3D digital twin visualization; and DeepLynx Insight for AI-assisted document analysis with traceable, grounded responses. Deployable in cloud, on-premise, or hybrid environments using containerized Docker applications and Helm charts, the DeepLynx ecosystem provides flexible infrastructure that adapts to organizational requirements. By consolidating project data into a unified data lake with role-based access controls and OAuth2 authentication, DeepLynx enables digital thread and digital twin capabilities that improve decision-making, reduce risk, and support complex engineering workflows throughout the project lifecycle.

42 - ENGINEERING↗
DOE OSTI2025

Topology-Aware Reinforcement Learning for Voltage Control: Centralized and Decentralized Strategies

Volt-VAR control (VVC) methods based on deep reinforcement learning (DRL) can effectively control distribution grid voltage and minimize power loss by implementing corrective and preventive control measures on the reactive power output of inverter-based distributed energy resources (DERs). However, model-free DRL-based VVC approaches usually cannot capture the important topological feature of the power system since they use a fully-connected network (FCN) to deliver the action. Therefore, this paper proposes a graph convolutional network (GCN)-based DRL approach that can employ the topological information of the network to take better control action for regulating the voltage. Our implementation allows for both centralized and decentralized configurations, utilizing a single agent and multiple agents respectively. Although the centralized GCN-based DRL approach has its advantages of minimizing voltage fluctuation and power loss, it is not suitable for large scale power systems due to its challenges in terms of scalability, computation speed and potential single points of failure. Therefore, these problems can be resolved using the decentralized GCN-based DRL approach. Moreover, to ensure the safe operation of the model, our proposed approach incorporates an exponential barrier function while formulating the reward function for each agent. To validate performance of the proposed approaches, the proposed model is tested on modified IEEE test systems and the performances are measured in terms on voltage fluctuation reduction, minimization of power loss and computational speed. Finally, the results show that the proposed topology-aware approach outperforms the FCN-based DRL approach in terms of reducing voltage fluctuation and minimizing power loss of the network. Moreover, it is shown that the decentralized GCN-based DRL has faster computational speed than other approaches.

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 OSTI2022

Post-Disaster Microgrid Formation for Enhanced Distribution System Resilience

This paper proposes a deep reinforcement learning (DRL) based approach for post-disaster critical load restoration in active distribution systems to form microgrids through network reconfiguration to minimize critical load curtailments. Distribution networks are represented as graph networks, and optimal network configurations with microgrids are obtained by searching for the optimal spanning forest. The constraints to the research question being explored are the radial topology and power balance. Unlike existing analytical and population-based approaches, which necessitate the repetition of entire analyses and computation for each outage scenario to find the optimal spanning forest, the proposed approach, once properly trained, can quickly determine the optimal, or near-optimal, spanning forest even when outage scenarios change. When multiple lines fail in the system, the proposed approach forms microgrids with distributed energy resources in active distribution systems to reduce critical load curtailment. The proposed DRL-based model learns the action-value function using the REINFORCE algorithm, which is a model-free reinforcement learning technique based on stochastic policy gradients. A case study was conducted on a 33-node distribution test system, demonstrating the effectiveness of the proposed approach for post-disaster critical load restoration.

active distribution systems↗
DOE OSTI2026

Magnetic hysteresis experiments performed on quantum annealers

While quantum annealers have emerged as versatile and controllable platforms for experimenting on correlated spin systems, the important phenomenology of magnetic memory and hysteresis remain unexplored on hardware designed to escape metastable states via quantum tunneling. Here, we present the first general protocol to experiment on magnetic hysteresis on programmable quantum annealers and implement it on three D-Wave superconducting qubit quantum annealers, using up to thousands of spins, for both ferromagnetic and disordered Ising models, and across different graph topologies. We observe hysteresis loops whose area depends nonmonotonically on quantum fluctuations, exhibiting both expected and unexpected features, such as disorder-induced steps and nonmonotonicities. Our work establishes quantum annealers as a platform for probing nonequilibrium emergent magnetic phenomena, thereby broadening the role of analog quantum computers into foundational questions in condensed matter physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

Empirical models for use in designing decompression procedures for space operations

Empirical models for predicting the incidence of Type 1 altitude decompression sickness (DCS) and venous gas emboli (VGE) during space extravehicular activity (EVA), and for use in designing safe denitrogenation decompression procedures are developed. The models are parameterized using DCS and VGE incidence data from NASA and USAF manned altitude chamber decompression tests using 607 male and female subject tests. These models, and procedures for their use, consist of: (1) an exponential relaxation model and procedure for computing tissue nitrogen partial pressure resulting from a specified prebreathing and stepped decompression sequence; (2) a formula for calculating Tissue Ratio (TR), a tissue decompression stress index; (3) linear and Hill equation models for predicting the total incidence of VGE and DCS attendant with a particular TR; (4) graphs of cumulative DCS and VGE incidence (risk) versus EVA exposure time at any specified TR; and (5) two equations for calculating the average delay period for the initial detection of VGE or indication of Type 1 DCS in a group after a specific denitrogenation decompression procedure. Several examples of realistic EVA preparations are provided.

Conkin, Johnny↗
NASA NTRS1994

CONFIG: Integrated engineering of systems and their operation

This article discusses CONFIG 3, a prototype software tool that supports integrated conceptual design evaluation from early in the product life cycle, by supporting isolated or integrated modeling, simulation, and analysis of the function, structure, behavior, failures and operations of system designs. Integration and reuse of models is supported in an object-oriented environment providing capabilities for graph analysis and discrete event simulation. CONFIG supports integration among diverse modeling approaches (component view, configuration or flow path view, and procedure view) and diverse simulation and analysis approaches. CONFIG is designed to support integrated engineering in diverse design domains, including mechanical and electro-mechanical systems, distributed computer systems, and chemical processing and transport systems.

Malin, Jane T.↗
NASA NTRS2004

Analyzing Spacecraft Telecommunication Systems

Multi-Mission Telecom Analysis Tool (MMTAT) is a C-language computer program for analyzing proposed spacecraft telecommunication systems. MMTAT utilizes parameterized input and computational models that can be run on standard desktop computers to perform fast and accurate analyses of telecommunication links. MMTAT is easy to use and can easily be integrated with other software applications and run as part of almost any computational simulation. It is distributed as either a stand-alone application program with a graphical user interface or a linkable library with a well-defined set of application programming interface (API) calls. As a stand-alone program, MMTAT provides both textual and graphical output. The graphs make it possible to understand, quickly and easily, how telecommunication performance varies with variations in input parameters. A delimited text file that can be read by any spreadsheet program is generated at the end of each run. The API in the linkable-library form of MMTAT enables the user to control simulation software and to change parameters during a simulation run. Results can be retrieved either at the end of a run or by use of a function call at any time step.

Kordon, Mark↗
DOE OSTI2025

Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions

We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the niobium-tantalum-vanadium (Nb-Ta-V) chemical space. We start by training the GNN model only on DFT data that describes refractory binary alloys niobium-tantalum (Nb-Ta), niobium-vanadium (Nb-V), and tantalum-vanadium (Ta-V) to predict formation enthalpy and root mean squared displacement. Once trained, the GNN predictions are tested on DFT data describing refractory ternary alloys Nb-Ta-V. While, unsurprisingly, direct transferability from binary to ternary is not sufficiently accurate, augmenting the training with only 1% of the available ternary data (uniformly distributed across the entire range of chemical compositions) improves significantly the quality of the GNN predictions. For comparison, we assess the transferability in the opposite direction by training GNN models on ternary Nb-Ta-V data and making predictions on binaries Nb-Ta, Nb-V, and Ta-V, which exhibits notably higher predictive errors. The proposed methodology, which favors transferability from lower-component to higher-component alloys, offers an efficient path towards avoiding the curse of dimensionality incurred when collecting DFT data for discovery and design of multi-component disordered alloys.

Density functional theory calculations↗
NASA NTRS1980

Evaluation of SLAR and thematic mapper MSS data for forest cover mapping using computer-aided analysis techniques

To facilitate comparison between the four different spatial resolution of the NS-001 MSS data sets, a supervised approach was taken in defining training blocks for each of the different cover types. The training fields representing each cover type category were grouped and this group was clustered to determine the individual spectral classes within each cover type category which would effectively characterize the entire test site. Graphs show the variation in spectral response level with respect to distance in the across track dimension for four sampling intervals. Radar digitization procedures were developd. Flight characteristics and parameters for digitization of radar imagery are tabulated. The statement of work for phase 3 was reviewed and modifications were suggested to meet funding reduction.

Hoffer, R. M.↗
DOE OSTI2026

Automatic Calibration and Health Monitoring of Infrastructure Sensors

Smart transportation infrastructure relies on networks of heterogeneous sensors - cameras, radars, and lidars - continuously monitoring traffic conditions. However, executing the initial spatial calibration of multiple sensors and the subsequent health monitoring presents significant operational challenges. Environmental factors, mechanical vibrations, and gradual drift cause spatial misalignment, degrading fusion performance and tracking accuracy. Traditional calibration approaches require manual intervention with specialized targets or survey equipment, resulting in service interruptions and high maintenance costs. This work presents an automated framework for initial calibration and continuous health monitoring without human intervention or service disruption. Our approach addresses two critical problems: (1) detecting when sensors become miscalibrated during operation, and (2) automatically re-establishing spatial alignment using only operational traffic data. The health monitoring component analyzes measurement innovations - differences between sensor observations and predicted object states - to detect systematic biases indicative of calibration drift. By computing bias magnitude, directional consistency, and rejection rates, the system identifies miscalibrations as small as 0.5 meters. Unlike traditional methods requiring known calibration targets, our diagnostic operates continuously on live traffic observations, enabling early detection before fusion quality degrades. The automatic recalibration algorithm leverages overlapping sensor fields-of-view and temporal correlation of vehicle observations. Using graph-based optimization, the system automatically discovers which sensor pairs observe common regions, estimates pairwise spatial transformations using RANSAC-based robust estimation, and jointly optimizes all sensor poses through bundle adjustment. The framework handles practical deployment challenges, including different sensor sampling rates (1-10 Hz), varying installation positions, unknown orientations, and limited overlap regions (>10%). When approximate sensor positions are available from installation surveys (+/-1m accuracy), the algorithm additionally estimates sensor orientations, refining both position and rotation to sub-meter and sub-degree accuracy. We validate the framework on multi-hour traffic datasets from six heterogeneous sensors with sampling rates ranging from 1 Hz to 10 Hz. Results demonstrate successful calibration even with sparse overlap (<20%) and automatic detection of miscalibrations exceeding 0.8 meters. This work enables a "deploy-and-forget" sensor infrastructure that maintains calibration autonomously, reducing maintenance costs while improving tracking accuracy. The techniques generalize beyond transportation to any multi-sensor monitoring application requiring robust spatial alignment, including smart cities, industrial monitoring, and surveillance systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Differential equations for cosmological correlators

Cosmological fluctuations retain a memory of the physics that generated them in their spatial correlations. The strength of correlations varies smoothly as a function of external kinematics, which is encoded in differential equations satisfied by cosmological correlation functions. In this work, we provide a broader perspective on the origin and structure of these differential equations. As a concrete example, we study conformally coupled scalar fields in a power-law cosmology. The wavefunction coefficients in this model have integral representations, with the integrands being the product of the corresponding flat-space results and “twist factors” that depend on the cosmological evolution. Similar twisted integrals arise for loop amplitudes in dimensional regularization, and their recent study has led to the discovery of rich mathematical structures and powerful new tools for computing multi-loop Feynman integrals in quantum field theory. The integrals of interest in cosmology are also part of a finite-dimensional basis of master integrals, which satisfy a system of first-order differential equations. We develop a formalism to derive these differential equations for arbitrary tree graphs. The results can be represented in graphical form by associating the singularities of the differential equations with a set of graph tubings. Upon differentiation, these tubings grow in a local and predictive fashion. In fact, a few remarkably simple rules allow us to predict — by hand — the equations for all tree graphs. While the rules of this “kinematic flow” are defined purely in terms of data on the boundary of the spacetime, they reflect the physics of bulk time evolution. We also study the analogous structures in tr ϕ 3 theory, and see some glimpses of hidden structure in the sum over planar graphs. This suggests that there is an autonomous combinatorial or geometric construction from which cosmological correlations, and the associated spacetime, emerge.

Cosmological models↗
DOE OSTI2024

Machine learning for the redox potential prediction of molecules in organic redox flow battery

Here, organic redox flow batteries (ORFB) are recognized as an innovative technology for the large-scale storage of renewable energy. The redox potential of organic redox-active molecules plays a vital role in their performance. Advanced screening techniques like high-throughput experiment and machine learning (ML) have significantly enhanced organic material performance and transformed the field of ORFB. However, the scarcity of experimental data poses a considerable challenge for ML model development in this domain. In our study, we developed lightweight graph-based Gaussian process regression (GPR) models with GPU-accelerated marginalized graph kernel and hybrid kernel to predict the redox potentials of organic redox-active molecules for ORFBs, specifically focusing on small datasets. To evaluate model accuracy, we created a new experimental database of organic redox-active molecules by the data from hundreds of published papers and assembled previous computational datasets. We also considered some key parameters, such as pH conditions and solvent type, to assess their impact on redox potential prediction. Our GPR model predicted redox potentials with high accuracy across all datasets using minimal training data. The study provides powerful tools for molecule screening and design and delivers valuable guidance on designing training datasets for costly experiments.

25 ENERGY STORAGE↗
NASA NTRS1977

Distinguishing vegetation from soil background information

In aircraft and satellite multispectral scanner data, soil background signals are superimposed on or intermingled with information about vegetation. A procedure which accounts for soil background would, therefore, make a considerable contribution to an operational use of Landsat and other spectral data for monitoring the productivity of range, forest, and crop lands. A description is presented of an investigation which was conducted to obtain information for the development of such a procedure. The investigation included a study of the soil reflectance that supplies the background signal of vegetated surfaces. Landsat data as recorded on computer compatible tapes were used in the study. The results of the investigation are discussed, taking into account a study reported by Kauth and Thomas (1976). Attention is given to the determination of Kauth's plane of soils, sun angle effects, vegetation index modeling, and the evaluation of vegetation indexes. Graphs are presented which show the results obtained with a gray mapping technique. The technique makes it possible to display plant, soil, water, and cloud conditions for any Landsat overpass.

Richardson, A. J.↗
NASA NTRS1985

Integrated risk/cost planning models for the US Air Traffic system

A prototype network planning model for the U.S. Air Traffic control system is described. The model encompasses the dual objectives of managing collision risks and transportation costs where traffic flows can be related to these objectives. The underlying structure is a network graph with nonseparable convex costs; the model is solved efficiently by capitalizing on its intrinsic characteristics. Two specialized algorithms for solving the resulting problems are described: (1) truncated Newton, and (2) simplicial decomposition. The feasibility of the approach is demonstrated using data collected from a control center in the Midwest. Computational results with different computer systems are presented, including a vector supercomputer (CRAY-XMP). The risk/cost model has two primary uses: (1) as a strategic planning tool using aggregate flight information, and (2) as an integrated operational system for forecasting congestion and monitoring (controlling) flow throughout the U.S. In the latter case, access to a supercomputer is required due to the model's enormous size.

Mulvey, J. M.↗
DOE OSTI2025

Network analysis of memristive device circuits: dynamics, stability and correlations

Abstract Networks with memristive devices are a potential basis for the next generation of computing devices. They are also an important model system for basic science, from modeling nanoscale conductivity to providing insight into the information-processing of neurons. The resistance in a memristive device depends on the history of the applied bias and thus displays a type of memory. The interplay of this memory with the dynamic properties of the network can give rise to new behavior, offering many fascinating theoretical challenges. But methods to analyze general memristive circuits are not well described in the literature. In this paper we develop a general circuit analysis for networks that combine memristive devices alongside resistors, capacitors and inductors and under various types of control. We derive equations of motion for the memory parameters of these circuits and describe the conditions for which a network should display properties characteristic of a resonator system. For the case of a purely memresistive network, we derive Lyapunov functions, which can be used to study the stability of the network dynamics. Surprisingly, analysis of the Lyapunov functions show that these circuits do not always have a stable equilibrium in the case of nonlinear resistance and window functions. The Lyapunov function allows us to study circuit invariances, wherein different circuits give rise to similar equations of motion, which manifest through a gauge freedom and node permutations. Finally, we identify the relation between the graph Laplacian and the operators governing the dynamics of memristor networks operators, and we use these tools to study the correlations between distant memristive devices through the effective resistance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Robust implementation of generative modeling with parametrized quantum circuits

Although the performance of hybrid quantum-classical algorithms is highly dependent on the selection of the classical optimizer and the circuit ansätze, a robust and thorough assessment on-hardware of such features has been missing to date. From the optimizer perspective, the primary challenge lies in the solver’s stochastic nature, and their significant variance over the random initialization. Therefore, a robust comparison requires one to perform several training curves for each solver before one can reach conclusions about their typical performance. Since each of the training curves requires the execution of thousands of quantum circuits in the quantum computer, such a robust study remained a steep challenge for most hybrid platforms available today. In this work, we leverage on Rigetti’s Quantum Cloud Services (QCS™) to overcome this implementation barrier, and we study the on-hardware performance of the data-driven quantum circuit learning (DDQCL) for three different state-of-the-art classical solvers, and on two-different circuit ansätze associated to different entangling connectivity graphs for the same task. Additionally, we assess the gains in performance from varying circuit depths. To evaluate the typical performance associated with each of these settings in this benchmark study, we use at least five independent runs of DDQCL towards the generation of quantum generative models capable of capturing the patterns of the canonical Bars and Stripes dataset. In this experimental benchmarking, the gradient-free optimization algorithms show an outstanding performance compared to the gradient-based solver. In particular, one of them had better performance when handling the unavoidable noisy objective function to be minimized under experimental conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables

In this study, we present a graph neural network-based learning approach using an autoencoder setup to derive low-dimensional variables from features observed in experimental crystal structures. These variables are then biased in enhanced sampling to observe state-to-state transitions and reliable thermodynamic weights. Our approach uses simple convolution and pooling methods. To verify the effectiveness of our protocol, we examined the nucleation of various allotropes and polymorphs of iron and glycine from their molten states. Our graph latent variables when biased in well-tempered metadynamics consistently show transitions between states and achieve accurate free energy calculations in agreement with experiments, both of which are indicators of dependable sampling. This underscores the strength and promise of our graph neural net variables for improved sampling. Furthermore, the protocol shown here should be applicable for other systems and with other sampling methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗