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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 73 records · Page 4

SchrödingerNet: A Universal Neural Network Solver for the Schrödinger Equation

Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wave function ansatzes with variational Monte Carlo methods. Nevertheless, such NN-based methods are all based on the Born–Oppenheimer approximation (BOA) and require computationally expensive training for each nuclear configuration. In this work, we propose a novel NN architecture, SchrödingerNet, to solve the full electronic-nuclear SE by defining a loss function designed to equalize local energies across the system. This approach is based on a translationally, rotationally and permutationally symmetry-adapted total wave function ansatz that includes both nuclear and electronic coordinates. Furthermore, this strategy not only allows for an efficient and accurate generation of a continuous potential energy surface at any geometry within the well-sampled nuclear configuration space, but also incorporates non-BOA corrections, through a single training process. Comparison with benchmarks of atomic and small molecular systems demonstrates its accuracy and efficiency.

Chemical calculations↗

Isomerization kinetics of azobenzene crosslinked to a liquid crystal polymer network

Azobenzene is an important chromophore having numerous applications that are a direct implication of its ability to change shape upon irradiation with a suitable wavelength. Here, in this study, photoisomerization kinetics of a diacrylate azobenzene molecule (A3MA) cross-linked to a liquid crystal polymer network (LCN) is investigated. Isomerization experiments were conducted on planar LCN thin films with varying cross-linking densities for a fixed azobenzene concentration. The experiments were conducted at approximately 26 °C, which is significantly below each film’s glass transition temperature. The forward trans-cis and reverse cis-trans isomerization slows down in crosslinked azobenzene liquid crystal polymer networks (ALCNs) as compared to a solution and an uncrosslinked polymer mixture. The observed slowdown is due to the reduction in the free volume and increased steric hindrances with an increase in crosslinking. A single-term first-order kinetics rate equation is known to describe the isomerization kinetics in solutions or uncrosslinked mixtures while the same form fails to represent the reaction kinetics in moderate to highly cross-linked ALCNs. Our results for the first time indicate that a two-term first-order reaction rate is an accurate way to describe the forward trans-cis and reverse thermal cis-trans isomerization in crosslinked azobenzene liquid crystal polymer networks. In addition, the effect of film thickness and incident intensities on the reaction kinetics is investigated. Finally, the two-term isomerization kinetics is incorporated into a finite element photo-chemo-mechanical model to reveal the consequent slowdown in the actuation response of ALCN films. The current findings will be of particular interest to theoreticians and experimentalists alike, for it will help predict and understand accurately the responses of azobenzene-based coatings, and actuators and may have potential applications in underwater soft robotics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Traffic Shaping to Traffic Engineering in Time-Sensitive OT Network

Modern industrial automation systems increasingly depend on network infrastructures for time-critical communication, driving the need for solutions that guarantee timely and reliable data delivery. IEEE 802.1 Time-Sensitive Networking (TSN) holds significant promise for converging Information Technology (IT) and Operational Technology (OT) networks, enabling interoperability and supporting the coexistence of mixed-critical traffic crucial for Industry 4.0 and IIoT. To achieve deterministic communication, TSN employs various traffic shapers such as the Time-Aware Shaper (TAS), Asynchronous Traffic Shaper (ATS), and Credit-Based Shaper (CBS). However, the effective deployment of TSN in industrial automation faces several challenges. These include the non-trivial mapping of diverse industrial traffic types to specific shapers, the complexity of optimizing shaper configurations. We present a model for effective traffic engineering within TSN enabled OT Network. Our experiments also demonstrate how shaping of certain traffic types get affected in absence of precise time synchronization and propose possible solutions based on experiment results. Based on our experimental results we provide recommendations on how traffic type assignments should be done and which traffic shaping mechanisms should be used for a particular traffic type.

Sarker, Taposh Kumer [University of Texas at El Pa↗

Voltage Calculations in Secondary Distribution Networks via Physics-Inspired Neural Network Using Smart Meter Data

The increasing penetration of distributed energy resources (DERs) leads to voltage issues across distribution networks, necessitating voltage calculations by utilities. Electric model-free voltage calculation offers an enticing solution. However, most researches mainly focus on primary distribution networks ignoring secondary distribution networks and commonly overlook extreme voltage case calculations, which require the model’s extrapolation abilities. Here, in addressing the gaps, this paper presents a customized physics-inspired neural network (PINN) model, the structure of which is inspired by the derived coupled power flow model of primary-secondary distribution networks. To ensure precision and rapid convergence, a crafted training framework for the PINN model is proposed. The PINN’s “structure-mimetic” design enables superior extrapolation for unseen scenarios and enhances physical information awareness. We demonstrate this through two applications: hosting capacity analysis and customer-transformer connectivity. The effectiveness and advantages of the proposed PINN model are validated on two public testing systems and one utility distribution feeder model.

Distribution network↗

CRCNS22 Learning Rules in the Hippocampus and their Mapping to Neuromorphic Systems (Final Technical Report)

Large scale biologically-realistic computational models are key to investigating the interplay between structure and function in nervous systems, thus paving the way to new clinical methods and neuro-inspired computing solutions. This project focuses on the hippocampus, in particular the CA3-CA1 regions, due to their role in associative learning and memory, pattern separation and completion, and spatial navigation. Investigations into the neuronal organization and learning rule(s) of this circuit can shed light into how declarative memories are formed, stored, recalled and forgotten and inform computational, experimental and clinical neuroscience work. Our project aims at developing a novel data-driven methodology supported by a broad heterogeneous base of neuroscience experimental knowledge and inspired from advances in computer science and engineering. Specifically, this work will benchmark existing and new learning rules within a full-scale spiking neural network simulation of the CA3-CA1 region. The model will be based on an open-source repository, called the Hippocampome, which contains neuronal morphologies, firing patterns, synapse probabilities, and most other required parameters for all known neuron types in the rodent hippocampal formation. The model will be first trained in a supervised fashion for associative memory tasks using backpropagation through time traditionally used in computer science, enhanced with a new technique called the surrogate gradient method. This optimization method will be used to obtain a global loss minimization, but it is not biologically inspired as it assumes the use of data not locally available to the synapses. However, we propose its use as a benchmarking tool, to compare the training performance of local biologically plausible and hardware-mappable learning rules at scale. New rules or combinations will be proposed and tested as needed, based on the obtained results. Progress in this area will also drive the development of novel hardware-mappable algorithms for continual lifelong learning and categorization of new events from few presented examples. This project goes beyond the existing state-of-the-art by looking at large scale realistic neuronal circuits as networks trainable via global optimization methods such as surrogate gradient descent. The objective function of the brain that supports learning is largely unknown, but it is likely that it operates through local learning rules. Studying network trajectories around local minima as proposed in this work represents a useful strategy for understanding whether a network is training by using a specific (set of) learning rule(s). Starting from a completely untrained network is a challenging test since it is difficult to determine how the learning rule affects the trajectory of the network. This interdisciplinary project will help understand what rule governs learning in these regions or if multiple learning rules are involved. The work will develop a robust methodology to measure if the network is converging to the target solution, oscillating around it, or diverging away.

59 BASIC BIOLOGICAL SCIENCES↗

Geologic stress modulates fluid mixing at fracture intersections

Fracture intersections are critical links that enable flow and transport in subsurface fracture networks, and their behavior strongly influences fluid mixing in a network. Although all subsurface fractures are subjected to geological stress, we lack a fundamental understanding of how fracture intersection geometry evolves under stress and how these changes influence fluid mixing. Here, we combine 3D printing, 3D X-ray tomographic imaging, and 3D pore-scale numerical simulations to reveal stress-induced changes in intersection geometry and their impact on mixing. Mixing is found to be strongly affected by partial closure of an intersection under stress. As an intersection closes, the void area for fluid flow and diffusion decreases leading to substantial deviations between conventional mixing models and full pore-scale modeling. To address this, we propose a modified mixing model that accounts for intersection deformation, which is essential for accurate modeling of solute transport and mixing through fracture networks.

15 GEOTHERMAL ENERGY↗

Make the Fastest Faster: Importance Mask Synthesis for Interactive Volume Visualization using Reconstruction Neural Networks

Visualizing a large-scale volumetric dataset with high resolution is challenging due to the substantial computational time and space complexity. Recent deep learning-based image inpainting methods significantly improve rendering latency by reconstructing a high-resolution image for visualization in constant time on GPU from a partially rendered image where only a portion of pixels go through the expensive rendering pipeline. However, existing solutions need to render every pixel of either a predefined regular sampling pattern or an irregular sample pattern predicted from a low-resolution image rendering. Both methods require a significant amount of expensive pixel-level rendering. In this work, we provide Importance Mask Learning (IML) and Synthesis (IMS) networks, which are the first attempts to directly synthesize important regions of the regular sampling pattern from the user’s view parameters, to further minimize the number of pixels to render by jointly considering the dataset, user behavior, and the downstream reconstruction neural network. Our solution is a unified framework to handle various types of inpainting methods through the proposed differentiable compaction/decompaction layers. Experiments show our method can further improve the overall rendering latency of state-of-the-art volume visualization methods using reconstruction neural network for free when rendering scientific volumetric datasets. Our method can also directly optimize the off-the-shelf pre-trained reconstruction neural networks without elongated retraining.

Large-scale data↗

Neural entropy-stable conservative flux form neural networks for learning hyperbolic conservation laws

We propose a neural entropy-stable conservative flux form neural network (NESCFN) for learning hyperbolic conservation laws and their associated entropy functions directly from solution trajectories, without requiring any predefined numerical discretization. While recent neural network architectures have successfully integrated classical numerical principles into learned models, most rely on prior knowledge of the governing equations or assume a fixed discretization. Our approach removes this dependency by embedding entropy-stable design principles into the learning process itself, enabling the discovery of physically consistent dynamics in a fully data-driven setting. By jointly learning both the flux function and a corresponding entropy, NESCFN promotes conservation and entropy dissipation, which is critical for long-term stability and fidelity in the system of hyperbolic conservation laws. Furthermore, numerical results demonstrate that the method achieves stability and conservation over extended time horizons and accurately captures shock propagation speeds, even without oracle access to future-time solution profiles in the training data.

Conservative flux form↗

Hybrid classical-quantum communication networks

Over the past several decades, the proliferation of global classical communication networks has transformed various facets of human society. Concurrently, quantum networking has emerged as a dynamic field of research, driven by its potential applications in distributed quantum computing, quantum sensor networks, and secure communications. This prompts a fundamental question: rather than constructing quantum networks from scratch, can we harness the widely available classical fiber-optic infrastructure to establish hybrid quantum–classical networks? This paper aims to provide a comprehensive review of ongoing research endeavors aimed at integrating quantum communication protocols, such as quantum key distribution, into existing lightwave networks. This approach offers the substantial advantage of reducing implementation costs by allowing classical and quantum communication protocols to share optical fibers, communication hardware, and other network control resources—arguably the most pragmatic solution in the near term. In the long run, classical communication will also reap the rewards of innovative quantum communication technologies, such as quantum memories and repeaters. Accordingly, our vision for the future of the Internet is that of heterogeneous communication networks thoughtfully designed for the seamless support of both classical and quantum communications.

Fiber-optic communication↗

A physics-constrained deep learning surrogate model of the runaway electron avalanche growth rate

A surrogate model of the runaway electron avalanche growth rate in a magnetic fusion plasma is developed. This is accomplished by employing a physics-informed neural network (PINN) to learn the parametric solution of the adjoint to the relativistic Fokker–Planck equation. The resulting PINN is able to evaluate the runaway probability function across a broad range of parameters in the absence of any synthetic or experimental data. This surrogate of the adjoint relativistic Fokker–Planck equation is then used to infer the avalanche growth rate as a function of the electric field, synchrotron radiation and effective charge. Predictions of the avalanche PINN are compared against first principle calculations of the avalanche growth rate with excellent agreement observed across a broad range of parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Clean Energy Cybersecurity Accelerator: Cohort 2 - runZero Public Report

The U.S. Department of Energy (DOE) Office of Cybersecurity, Energy Security, and Emergency Response (CESER) sponsors the Clean Energy Cybersecurity Accelerator™ (CECA) to expedite the deployment of emerging security technologies that address the most urgent security concerns facing modern and future electric grids. CECA Cohort 2 assessed solutions focused on hidden risks due to incomplete system visibility and device security and configuration. Improving visibility can be achieved through operational technology (OT) asset identification solutions, including capabilities like automatic discovery, vulnerability reporting, and configuration monitoring. Solutions that monitor and identify assets in information technology (IT) networks in other domains are widely used; however, there is far less adoption of monitoring solutions for operational technology environments. Wider adoption may increase with increased confidence in the ability for these solutions to understand and respond to the specific requirements of OT environments. CECA Cohort 2 evaluated the active and passive asset discovery capabilities of market-ready solutions, documented and analyzed results, and identified gaps in functionality or capabilities. This report and describes how these results can help advance the adoption of these and similar solutions in the electric sector.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Clean Energy Cybersecurity Accelerator: Cohort 2 - Asimily Public Report

The U.S. Department of Energy (DOE) Office of Cybersecurity, Energy Security, and Emergency Response (CESER) sponsors the Clean Energy Cybersecurity Accelerator (TM) (CECA) to expedite the deployment of emerging security technologies that address the most urgent security concerns facing modern and future electric grids. CECA Cohort 2 assessed solutions focused on hidden risks due to incomplete system visibility and device security and configuration. Improving visibility can be achieved through operational technology (OT) asset identification solutions, including capabilities like automatic discovery, vulnerability reporting, and configuration monitoring. Solutions that monitor and identify assets in information technology (IT) networks in other domains are widely used; however, there is far less adoption of monitoring solutions for operational technology environments. Wider adoption may increase with increased confidence in the ability for these solutions to understand and respond to the specific requirements of OT environments. CECA Cohort 2 evaluated the active and passive asset discovery capabilities of market-ready solutions, documented and analyzed results, and identified gaps in functionality or capabilities. This report and describes how these results can help advance the adoption of these and similar solutions in the electric sector.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Wyoming Carbon Blueprint A Roadmap for Statewide Carbon Capture and Storage

Wyoming stands at a pivotal point in defining its energy future, and the Wyoming Carbon Blueprint positions the state to lead the nation in carbon management through a coordinated buildout of carbon capture, transportation, utilization, and geologic storage. Building on Wyoming’s long history as a major producer of coal, oil, and natural gas, and supported by favorable policies, skilled labor, and robust subsurface resources, the Blueprint outlines a pathway to develop one of the world’s first open-access carbon hubs capable of capturing between 10 and 25 million tonnes of CO₂ per year within five years, and up to 45 million tonnes within a decade. In doing so, it advances the concept of “No Carbon Left Behind”: a statewide strategy that prevents stranded CO₂ by aligning capture, transport, and storage systems into a single coherent infrastructure network.

54 ENVIRONMENTAL SCIENCES↗

Complexity Reduction Methods for Large-Scale Spatially Explicit Biofuels Network Design

The size and complexity of energy system optimization models have increased significantly in recent years, driven by the availability of high-resolution spatial data. We present complexity reduction and solution methods that enable us to efficiently represent high-resolution spatial data in the network design of large-scale energy systems. We aim to reduce the size and enhance the computational efficiency of network design models without sacrificing solution accuracy. Specifically, we first present how to aggregate highly granular data into larger resolutions without averaging out their specific properties through a composite-curve-based approach and then develop a method to linearly represent these curves. Second, we utilize a general clustering method to determine groups of geographically proximate biomass fields and establish a single transportation arc for all of them, reducing the number of transportation-related variables while maintaining an accurate representation of the system. Finally, we introduce a two-step algorithm that decomposes large-scale network design problems into two smaller, more manageable subproblems. We demonstrate the application of our methods using a case study of switchgrass-to-biofuels network design in the eight states of the U.S. Midwest, using realistic and highly explicit spatial data.

09 BIOMASS FUELS↗

Risk-Aware Reinforcement Learning Framework for User-Centric O-RAN

The evolution of Open Radio Access Networks (O-RAN) presents an opportunity to enhance network performance by enabling dynamic orchestration of configuration and optimization parameters (COPs) through online learning methods. However, leveraging this potential requires overcoming the limitations of traditional cell-centric RAN architectures, which lack the necessary flexibility. On the other hand, despite their recent popularity, the practical deployment of online learning frameworks, such as Deep Reinforcement Learning (DRL)-based COP optimization solutions, remains limited due to their risk of deteriorating network performance during the exploration phase. In this article, we propose and analyze a novel risk-aware DRL framework for user-centric RAN (UC-RAN), which offers both the architectural flexibility and COP optimization to exploit this flexibility. We investigate and identify UC-RAN COPs that can be optimized via a soft actor-critic algorithm implementable as an O-RAN application (rApp) to jointly maximize latency satisfaction, reliability satisfaction, area spectral efficiency, and energy efficiency. We use the offline learning on UC-RAN to reliably accelerate DRL training, thus minimizing the risk of DRL deteriorating cellular network performance. Results show that our proposed solution approaches near-optimal performance in just a few hundred iterations with a decrease in risk score by a factor of ten.

6G and beyond↗

RandONets: Shallow networks with random projections for learning linear and nonlinear operators

Deep neural networks have been extensively used for the solution of both the forward and the inverse problem for dynamical systems. However, their implementation necessitates optimizing a high-dimensional space of parameters and hyperparameters. This fact, along with the requirement of substantial computational resources, pose a barrier to achieving high numerical accuracy, but also interpretability. Here, to address the above challenges, we present Random Projection-based Operator Networks (RandONets): shallow networks with random projections and tailor-made numerical analysis methods that learn accurately and fast linear and nonlinear operators. Building on previous works, we prove that RandOnets are universal approximators of linear and nonlinear operators. Due to their simplicity, RandONets provide a one-step transformation of the input space, facilitating interpretability. For the evaluation of their performance, we focus on operators of PDEs. We show, that RandONets outperform by several orders of magnitude, both in terms of numerical approximation accuracy and computational cost, the “vanilla” DeepONets. Hence, we believe that our method will trigger further developments in the field of scientific machine learning, for the development of new ‘’light”schemes that will provide high accuracy while reducing dramatically the computational cost. A MATLAB toolbox for RandONets, including demos, is available on GitHub at https://github.com/GianlucaFabiani/RandONets.

Interpretable machine learning↗

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↗

Optimizing the design and operation of water networks: Two decomposition approaches

We consider the design and operation of water networks simultaneously. Water network problems can be divided into two categories: the design problem and the operation problem. The design problem involves determining the appropriate pipe sizing and placements of pump stations, while the operation problem involves scheduling pump stations over multiple time periods to account for changes in supply and demand. Our focus is on networks that involve water co-produced with oil and gas. While solving the optimization formulation for such networks, we found that obtaining a primal (feasible) solution is more challenging than obtaining dual bounds using off-the-shelf mixed-integer nonlinear programming solvers. Therefore, we propose two methods to obtain good primal solutions. One method involves a decomposition framework that utilizes a convex reformulation, while the other is based on time decomposition. To test our proposed methods, we conduct computational experiments on a network derived from the PARETO case study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗