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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Maximum respiration rates in hyporheic zone sediments are primarily constrained by organic carbon concentration and secondarily by organic matter chemistry

Abstract. River corridors are fundamental components of the Earth system, and their biogeochemistry can be heavily influenced by processes in subsurface zones immediately below the riverbed, referred to as the hyporheic zone. Within the hyporheic zone, organic matter (OM) fuels microbial respiration, and OM chemistry heavily influences aerobic and anaerobic biogeochemical processes. The link between OM chemistry and respiration has been hypothesized to be mediated by OM molecular diversity, whereby respiration is predicted to decrease with increasing diversity. Here we test the specific prediction that aerobic respiration rates will decrease with increases in the number of unique organic molecules (i.e., OM molecular richness, as a measure of diversity). We use publicly available data across the United States from crowdsourced samples taken by the Worldwide Hydrobiogeochemical Observation Network for Dynamic River Systems (WHONDRS) consortium. Our continental-scale analyses rejected the hypothesis of a direct limitation of respiration by OM molecular richness. In turn, we found that organic carbon (OC) concentration imposes a primary constraint over hyporheic zone respiration, with additional potential influences of OM richness. We specifically observed respiration rates to decrease nonlinearly with the ratio of OM richness to OC concentration. This relationship took the form of a constraint space with respiration rates in most systems falling below the constraint boundary. A similar, but slightly weaker, constraint boundary was observed when relating respiration rate to the inverse of OC concentration. These results indicate that maximum respiration rates may be governed primarily by OC concentration, with secondary influences from OM richness. Our results also show that other variables often suppress respiration rates below the maximum associated with the richness-to-concentration ratio. An important focus of future research will identify physical (e.g., sediment grain size), chemical (e.g., nutrient concentrations), and/or biological (e.g., microbial biomass) factors that suppress hyporheic zone respiration below the constraint boundaries observed here.

58 GEOSCIENCES↗
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

Market-based Co-optimization of Energy and Ancillary Services with Distributed Energy Resource Flexibilities

Energy storage systems and flexible loads have attracted significant interests due to their capabilities to provide various grid services. In this paper, the flexibilities are optimally allocated among multiple distributed energy resource aggregators with energy storage systems and flexible buildings by the utility coordinator through market-based co-optimization. An iterative market clearing algorithm is developed to determine the optimal energy and ancillary service prices, with consideration of both local dynamics and network constraints. Simulation results demonstrate the effectiveness of the proposed algorithm and the benefits of co-optimizing the energy and ancillary service markets.

Ma, Ke↗
DOE OSTI2026

Artificial Intelligence Thermostat to Detect Faults

Residential air conditioners and heat pumps often experience faults due to inadequate maintenance, which can severely reduce efficiency or even cause system failure. Common issues include dirty or clogged air filters and refrigerant leaks. These problems degrade performance and increase energy use and operating costs. This study presents a smart thermostat with embedded artificial intelligence to detect such faults and alert homeowners when maintenance is needed. The thermostat uses low-cost measurements—including return-air temperature, relative humidity, supply-air temperature, outdoor-air temperature, and condenser subcooling—to identify abnormal operations. Because different faults produce distinct response patterns, tailored algorithms are developed to recognize characteristic fault signatures. The investigation is built on a detailed co-simulation platform that couples EnergyPlus with the DOE/ORNL Heat Pump Design Model (HPDM). EnergyPlus represents the building’s dynamic environment, while HPDM is a high-fidelity, hardware-based model that can simulate fault-free performance as well as a wide range of faults, including gradual degradation such as minor refrigerant leakage. This platform provides a virtual training and testing environment that helps distinguish fault-induced behavior from normal operation and supports development of robust diagnostic algorithms. Using this framework, a Dynamic Bayesian Network was developed to identify two common faults—gradual refrigerant charge loss and indoor airflow blockage—and the AI-embedded thermostat was verified through annual building simulations.

Shen, Bo [ORNL] (ORCID:0000000336600393)↗
DOE OSTI2026

Dynamic Disruption Resilience in Intermodal Transport Networks: Integrating Flow Weighting and Centrality Measures

Resilient intermodal freight networks are vital for sustaining supply chains amid increasing threats from natural hazards and cyberattacks. Transportation resilience has been widely studied; understanding how random and targeted disruptions affect structural connectivity and functional performance remains a key challenge. To address this, this study evaluates the robustness of the US intermodal freight network, which consists of rail and water modes, using a simulation-based framework that integrates graph-theoretic metrics with flow-weighted centrality measures. Disruption scenarios are examined, including random failures as well as targeted node and edge removals based on static and dynamically updated degree and betweenness centrality. To reflect more realistic conditions, flow-weighted degree centralities (WDC) and partial node degradation are considered. Two resilience indicators are used: (1) the size of the giant connected component to measure structural connectivity; and (2) flow-weighted network efficiency (NE) to assess freight mobility under disruption. The results show that progressively degrading nodes ranked by WDC to 60% of their original functionality causes a sharper decline in normalized NE, for up to approximately 45 affected nodes, than complete failure (100% loss of functionality) applied to nodes targeted by weighted betweenness centrality or selected at random. This highlights how partial degradation of high-tonnage hubs can produce disproportionately large functional losses. The findings emphasize the need for resilience strategies that go beyond network topology to incorporate freight flow dynamics.

42 ENGINEERING↗
DOE OSTI2025

Symplectic neural network and its application to charged particle dynamics in electromagnetic fields

Recently, machine learning models have shown many successes in various applications in science and technology. In this work, we focus on the charged particle dynamics, with the development of a class of symplectic neural networks, including a linear version, SympMat, and a nonlinear version, HénonNet. Both are designed to preserve the structure of Hamiltonian systems. We show that they can be used to model relevant Hamiltonian systems of interest in plasma physics and astrophysics, for linear and nonlinear charged particle dynamics, with the potential to bridge multi-scale simulations. These symplectic neural networks are adapted to the applications in plasma simulations and particle-wave interaction with parametric dependence and periodicity, where we have investigated their performance and accuracy. In particular, SympMat is shown to outperform the traditional Boris particle pusher down to the sub-gyroperiod scale in the case of charged particles in uniform magnetic fields. HénonNet successfully predicts the hot electron distribution, which is validated against theoretical results. These results highlight the potential of symplectic neural networks as a trajectory integrator for particle-in-cell simulations or a fast surrogate to replace conventional numerical schemes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Networked Microgrid Topology Reconfiguration to Promote Fairness in Proactive Load Shedding

Increasing occurrences of natural disasters and grid emergency events consistently challenge the safe and reliable operations of power systems. During such emergency situations, system operators may proactively shed load to mitigate risks. However, uncoordinated implementation of load shedding may disrupt electricity supply and even lead to cascading failures. Meanwhile, it is crucial to address potential biases affecting different customers when executing load shedding. This paper addresses the dynamic topology reconfiguration problem for networked microgrids with distributed energy resources under emergency conditions. Specifically, we propose a novel rolling-horizon optimization model that integrates fairness-aware constraints into the networked microgrid topology reconfiguration. Unlike existing approaches that focus solely on efficiency or apply fairness considerations in static settings, our method explicitly incorporates temporal fairness constraints to restrict repeated or excessive load curtailment for load blocks. Moreover, the fairness-aware constraints are specifically developed for the context of dynamic networked microgrid topology reconfiguration, and are designed to be convex or amenable to linear reformulations, which offers a more tractable alternative to traditional models with non-convex formulations. Numerical studies on a modified IEEE 13-bus system and a larger-sized SMART-DS networked microgrid system demonstrate the performance of the proposed algorithm towards more fairness-aware networked microgrid topology reconfiguration decision-making.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Machine learning surrogate for charged particle beam dynamics with space charge based on a recurrent neural network with aleatoric uncertainty

In this work, we develop a machine learning (ML) model with aleatoric uncertainty for the low energy beam transport (LEBT) region of the LANSCE linear accelerator in which we model the transport of a space-charge-dominated 750 keV proton beam through a lattice of 22 quadrupole magnets. Our ML model is developed based on data generated by a Kapchinsky–Vladimirsky (KV) envelope model of beam transport. We show that a recurrent neural network can be used as a dynamical surrogate model for fast prediction of the LEBT beam envelope. Furthermore, we endow the model with the prediction of aleatoric uncertainty and compare three different approaches. We demonstrate that the ML-based uncertainty quantification models are well calibrated and produce good estimates of the regions where the model is less certain about its predictions. This ML framework is a necessary step in the development of a real-time virtual diagnostic tool with uncertainty quantification that can be integrated into more complex downstream tasks (e.g., adaptive control or learning flexible control policies via reinforcement learning) for improved efficiency in beam operations. In future work, we plan to expand on this preliminary study by considering more realistic envelope models that include longitudinal momentum spread and dispersive effects in bending magnets, as well as particle tracking codes with 3D space charge (such as and ). Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Enhancing Power Distribution System Resilience with Fusion-GNN: A Dynamic Graph Representation Learning Approach

This paper explores the applications of Fusion Graph Neural Network (FuGNN) on power distribution systems. FuGNN effectively models dynamic networks with evolving topology and features. Applied to power system network reconfiguration, FuGNN demonstrates its feasibility in optimizing switch configurations to minimize unserved loads and operational costs during extreme events. Additionally, FuGNN supports various downstream tasks, such as node feature prediction, further enhancing its versatility and applicability in power system resilience.

Liu, Boming↗
DOE OSTI2021

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Reduced basis approximations of parameterized dynamical partial differential equations via neural networks

Projection-based reduced order models are effective at approximating parameter-dependent differential equations that are parametrically separable. When parametric separability is not satisfied, which occurs in both linear and nonlinear problems, projection-based methods fail to adequately reduce the computational complexity. Devising alternative reduced order models is crucial for obtaining efficient and accurate approximations to expensive high-fidelity models. In this work, we develop a timestepping procedure for dynamical parameter-dependent problems, in which a neural-network is trained to propagate the coefficients of a reduced basis expansion. This results in an online stage with a computational cost independent of the size of the underlying problem. Here, we demonstrate our method on several parabolic partial differential equations, including a problem that is not parametrically separable.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Discrete dislocation dynamics for crystal RVEs. Part 1: Periodic network kinematics

A novel implementation of the dislocation flux boundary condition in discrete dislocation dynamics is presented. The continuity of the individual dislocation loops in a periodic representative crystal volume (RVE) is enforced across the boundary of the RVE with the help of a dual topological description for representing dislocation line kinematics in two equivalent spaces representing the deforming crystal, the RVE and the unbounded crystal spaces. The former describes the motion of the dislocations in the simulated crystal RVE whereas the latter represents the motion of dislocations in an infinite space containing all replicas of the RVE. A mapping between the two spaces forms the basis of the implementation of flux boundary condition. The implementation details are discussed in the context of statistical homogeneity of bulk crystals undergoing macroscopically homogeneous plastic deformation. In this case, the boundary nodes associated with dislocation segments bear no relevance in the motion of the dislocations. Finally, some test cases are presented and discussed to establish the proposed approach.

42 ENGINEERING↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗
DOE OSTI2026

Flexible AI Models for Grid Resilience

The rapid growth in size and complexity of artificial intelligence (AI) and machine learning (ML) models has led to increased energy demands, posing a threat to the reliability of the existing power grid. This project addresses the challenge of highly intermittent and energy-intensive inference workloads by (1) developing fidelity-adaptive neural networks capable of dynamic response to grid conditions and (2) integrating these networks with power flow simulations to assess their impact on power grid reliability. We will explore both top-down and bottom-up approaches to create hierarchies of submodels that provide a controlled trade-off between power draw and prediction accuracy. The top-down method utilizes NN pruning to reduce a flagship model into progressively smaller, energy-efficient variants. The bottom-up approach employs geometrically principled weight setting strategies to construct depth-efficient models from the ground up. A real-time hardware-in-the-loop (HIL) platform will be developed to simulate a scaled AC power grid, integrating live AI workload power draw and enabling dynamic model switching in response to grid feedback. This work will provide a novel framework for evaluating the impact of flexible AI/ML workloads on grid performance and establish new methodologies for energy-aware computing in data centers. The outcomes will demonstrate that adaptive AI/ML can play a critical role in improving grid stability while advancing NREL's leadership in energy-efficient computing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗