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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Using an Isotope Enabled Mass Balance to Evaluate Existing Land Surface Models

Abstract Land surface models (LSMs) play a crucial role in elucidating water and carbon cycles by simulating processes such as plant transpiration and evaporation from bare soil, yet calibration often relies on comparing LSM outputs of landscape total evapotranspiration ( ET ) and discharge with measured bulk fluxes. Discrepancies in partitioning into component fluxes predicted by various LSMs have been noted, prompting the need for improved evaluation methods. Stable water isotopes serve as effective tracers of component hydrologic fluxes, but data and model integration challenges have hindered their widespread application. Leveraging National Ecological Observation Network measurements of water isotope ratios at 16 US sites over 3 years combined with LSM‐modeled fluxes, we employed an isotope‐enabled mass balance framework to simulate ET isotope values ( δET ) within three operational LSMs (Mosaic, Noah, and VIC) to evaluate their partitioning. Models simulating δET values consistent with observations were deemed more reflective of water cycling in these ecosystems. Mosaic exhibited the best overall performance (Kling‐Gupta Efficiency of 0.28). For both Mosaic and Noah there were robust correlations between bare soil evaporation fraction and error (negative) as well as transpiration fraction and error (positive). We found the point at which errors are smallest ( x ‐intercept of the multi‐site regression) is at a higher transpiration fraction than is currently specified in the models. Which means that transpiration fraction is underestimated on average. Stable isotope tracers offer an additional tool for model evaluation and identifying areas for improvement, potentially enhancing LSM simulations and our understanding of land‐surface hydrologic processes.

58 GEOSCIENCES↗
DOE OSTI2025

A Synoptic System for Capturing Ecosystem Control Points Across Terrestrial‐Aquatic Interfaces

Interconnected landscape features such as terrestrial‐aquatic interfaces play an outsized role in biogeochemical cycles as ecosystem control points, but it is notoriously challenging to characterize these. Here, we document a synoptic sensor network design that is (a) flexible to accommodate diverse ecosystem interfaces and gradients, (b) adaptable to monitoring and modeling needs of small and large projects alike, (c) standardized for intercomparability across sites and field experiments, and (d) adequately replicated to capture heterogeneity of each parameter monitored. This real‐time monitoring of surface water, groundwater, soil, and vegetation supports configuration and evaluation of models that span upland, wetland, open water strata, and transitions between them. We established the network at seven sites along the Chesapeake Bay and Lake Erie coastlines, including large‐scale flood manipulation experiments in both regions. A central design element is “one data logger program to rule them all”—a collection of sensor‐specific modules deployed on 40 loggers controlling ∼2,000 sensors, with the goal of streamlining maintenance, debugging, and reproducible data processing. The network generates ∼6 M observations per month, capturing system dynamics at the broad spatial and fine temporal scales needed to initialize and benchmark models; measurement frequency can be modified remotely to capture events. This network design has also revealed behaviors not represented in Earth system models, such as transient groundwater oxygen pulses. Completely documented and open source, this standardized, flexible, and efficient sensor network design can reduce barriers to understanding environmental changes and ecosystem responses across systems and scales.

Ward, Nicholas D. [Pacific Northwest National Labo↗
DOE OSTI2026

Neural network potentials with effective charge separation for non-equilibrium dynamics of ionic solids: a ZnO case study

Developing neural network potentials (NNPs) accurate under non-equilibrium dynamics is challenging, as such systems require extensive sampling beyond equilibrium phases. Here we construct high-fidelity NNPs for zinc oxide (ZnO), a polymorphic ionic solid, using density functional theory (DFT) reference data. To efficiently capture transitional configurations, we combine enhanced-sampling molecular dynamics with empirical potentials, data distillation, and pretraining on short-range atomic energies (A-Train), followed by transfer learning with DFT-relabeled datasets. This hierarchical approach improves transferability across polymorphs and stress states. We further introduce effective charge separation, treating long-range Coulombic terms analytically while short-range residual interactions are learned by the NNP. The optimal effective charges fall in the range 0.5–1.0 q e , consistent with dielectric-screened values derived from formal charges but distinct from Bader estimates. Motivated by this observation, we propose a simple data-driven protocol in which effective charges are optimized by comparing DFT reference energies with explicit Coulomb calculations, without additional NNP training. This strategy improves accuracy and transferability in DFT-level predictions of energies, forces, and stress. Together, these results provide a practical charge-selection framework for robust NNP development in ionic solids, enabling reliable simulation of polymorphic phase transformations and non-equilibrium dynamics.

Chemistry↗
DOE OSTI2020

Large-scale integration of artificial atoms in hybrid photonic circuits

A central challenge in developing quantum computers and long-range quantum networks is the distribution of entanglement across many individually controllable qubits. Colour centres in diamond have emerged as leading solid-state ‘artificial atom’ qubits because they enable on-demand remote entanglement, coherent control of over ten ancillae qubits with minute-long coherence times and memory-enhanced quantum communication. A critical next step is to integrate large numbers of artificial atoms with photonic architectures to enable large-scale quantum information processing systems. So far, these efforts have been stymied by qubit inhomogeneities, low device yield and complex device requirements. Here we introduce a process for the high-yield heterogeneous integration of ‘quantum microchiplets’—diamond waveguide arrays containing highly coherent colour centres—on a photonic integrated circuit (PIC). We use this process to realize a 128-channel, defect-free array of germanium-vacancy and silicon-vacancy colour centres in an aluminium nitride PIC. Photoluminescence spectroscopy reveals long-term, stable and narrow average optical linewidths of 54 megahertz (146 megahertz) for germanium-vacancy (silicon-vacancy) emitters, close to the lifetime-limited linewidth of 32 megahertz (93 megahertz). We show that inhomogeneities of individual colour centre optical transitions can be compensated in situ by integrated tuning over 50 gigahertz without linewidth degradation. The ability to assemble large numbers of nearly indistinguishable and tunable artificial atoms into phase-stable PICs marks a key step towards multiplexed quantum repeaters and general-purpose quantum processors

36 MATERIALS SCIENCE↗
DOE OSTI2021

Operator learning for predicting multiscale bubble growth dynamics

We report simulating and predicting multiscale problems that couple multiple physics and dynamics across many orders of spatiotemporal scales is a great challenge that has not been investigated systematically by deep neural networks (DNNs). Herein, we develop a framework based on operator regression, the so-called deep operator network (DeepONet), with the long-term objective to simplify multiscale modeling by avoiding the fragile and time-consuming “hand-shaking” interface algorithms for stitching together heterogeneous descriptions of multiscale phenomena. To this end, as a first step, we investigate if a DeepONet can learn the dynamics of different scale regimes, one at the deterministic macroscale and the other at the stochastic microscale regime with inherent thermal fluctuations. Specifically, we test the effectiveness and accuracy of the DeepONet in predicting multirate bubble growth dynamics, which is described by a Rayleigh–Plesset (R–P) equation at the macroscale and modeled as a stochastic nucleation and cavitation process at the microscale by dissipative particle dynamics (DPD). First, we generate data using the R–P equation for multirate bubble growth dynamics caused by randomly time-varying liquid pressures drawn from Gaussian random fields (GRFs). Our results show that properly trained DeepONets can accurately predict the macroscale bubble growth dynamics and can outperform long short-term memory networks. We also demonstrate that the DeepONet can extrapolate accurately outside the input distribution using only very few new measurements. Subsequently, we train the DeepONet with DPD data corresponding to stochastic bubble growth dynamics. Although the DPD data are noisy and we only collect sparse data points on the trajectories, the trained DeepONet model is able to predict accurately the mean bubble dynamics for time-varying GRF pressures. Taken together, our findings demonstrate that DeepONets can be employed to unify the macroscale and microscale models of the multirate bubble growth problem, hence providing new insight into the role of operator regression via DNNs in tackling realistic multiscale problems and in simplifying modeling with heterogeneous descriptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein

Ligand-binding promiscuity in detoxification systems protects the body from toxicological harm but is a roadblock to drug development due to the difficulty in optimizing small molecules to both retain target potency and avoid metabolic events. Immense effort is invested in evaluating metabolism of molecules to develop safer, more effective treatments, but engineering specificity into or out of promiscuous proteins and their ligands is a challenging task. To better understand the promiscuous nature of detoxification networks, we have used X-ray crystallography to characterize a structural feature of pregnane X receptor (PXR), a nuclear receptor that is activated by diverse molecules (with different structures and sizes) to up-regulate transcription of drug metabolism genes. We found that large ligands expand PXR’s ligand-binding pocket, and the ligand-induced expansion occurs through a specific unfavorable compound-protein clash that likely contributes to reduced binding affinity. Removing the clash by compound modification resulted in more favorable binding modes with significantly enhanced binding affinity. We then engineered the unfavorable ligand-protein clash into a potent, small PXR ligand, resulting in marked reduction in PXR binding and activation. Structural analysis showed that PXR is remodeled, and the modified ligands reposition in the binding pocket to avoid clashes, but the conformational changes result in less favorable binding modes. Thus, ligand-induced binding pocket expansion increases ligand-binding potential of PXR but is an unfavorable event; therefore, drug candidates can be engineered to expand PXR’s ligand-binding pocket and reduce their safety liability due to PXR binding.

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

Optimization-Based Data-Driven Approach for Detecting Fault Location in Power Systems

In grids with large penetration of converterinterfaced resources (CIRs), measurements of voltage, current, and line parameters can fluctuate significantly during fault conditions. These fluctuations, combined with complex network topologies and extensive system branching, make accurate fault location challenging. Faults, such as short circuits, can cause prolonged outages with serious socio-economic impacts, highlighting the need for rapid fault identification to minimize downtime. However, current fault detection methods—such as relays and digital fault recorders—often relay information too slowly, impeding swift corrective action. Given the limited availability of high-resolution phasor measurement units, this paper introduces an optimization-based observer to estimate fault locations, grid line parameters, and voltages using local CIR measurements. To preserve the confidentiality of CIRs and enhance estimation accuracy, this study uses a black-box model of CIRs. This bottom-up, event-driven approach can enhances protection and control systems through optimized and real-time fault detection. Simulation results show that the optimization-based data-driven observer can accurately detect fault locations and estimate grid states and parameters, providing valuable insights for utilities and operators in grid applications.

Subedi, Sunil [ORNL] (ORCID:000000034069090X)↗
DOE OSTI2024

Enabling Fairness in Distributed PV Curtailment for Voltage Regulation: A Comparative Analysis

The growing adoption of photovoltaic systems in power distribution networks has yielded numerous advantages, but it has also introduced challenges, particularly in managing overvoltage issues. Uncoordinated photovoltaic integration can lead to voltage rise beyond acceptable levels. Curtailing active power is an effective method for addressing overvoltage issues in power distribution systems. Nevertheless, it is essential to distribute the curtailment fairly among the resources to maintain fairness and achieve a well-balanced utilization of renewable energy. This paper presents a comparative study of different fairness schemes for active power curtailment in photovoltaic integration systems. Three different curtailment methods are selected for demonstration: i) proportional, ii) egalitarian, and iii) financial. The study involves evaluating the curtailment schemes based on their ability to distribute the curtailed power among the photovoltaic systems in a justifiable manner, focusing on their formulation and distributed solution. A detailed performance comparison is carried out to highlight the cost of catering for fairness schemes in photovoltaic curtailment using relevant metrics, where simulations are carried out using a modified IEEE 123-bus test case.

Mukherjee, Monish↗
DOE OSTI2020

Algorithm-Based Fault Tolerance for Convolutional Neural Networks

Convolutional neural networks (CNNs) are becoming more and more important for solving challenging and critical problems in many fields. CNN inference applications have been deployed in safety-critical systems, which may suffer from soft errors caused by high-energy particles, high temperature, or abnormal voltage. Of critical importance is ensuring the stability of the CNN inference process against soft errors. Traditional fault tolerance methods are not suitable for CNN inference because error-correcting code is unable to protect computational components, instruction duplication techniques incur high overhead, and existing algorithm-based fault tolerance (ABFT) techniques cannot protect all convolution implementations. In this paper, we focus on how to protect the CNN inference process against soft errors as efficiently as possible, with the following three contributions. (1) We propose several systematic ABFT schemes based on checksum techniques and analyze their fault protection ability and runtime thoroughly. Unlike traditional ABFT based on matrix-matrix multiplication, our schemes support any convolution implementations. (2) We design a novel workflow integrating all the proposed schemes to obtain a high detection/correction ability with limited total runtime overhead. (3) We perform our evaluation using ImageNet with well-known CNN models including AlexNet, VGG-19, ResNet-18, and YOLOv2. Here, experimental results demonstrate that our implementation can handle soft errors with very limited runtime overhead (4%~8% in both error-free and error-injected situations).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Development of fracture diagnostic methods for fluid distribution based on quantitative interpretation of distributed acoustic sensing and distributed temperature sensing

Multistage hydraulic fracturing design on horizontal wells has significantly evolved with larger fluid volume, more fracturing stages, and tighter perforation cluster spacing to efficiently stimulate unconventional reservoirs. From the published field observations, the recent fracturing design results in complex fracture networks or swarm of fractures. Fracture treatment evaluation is extremely challenging in such a case because of the large amount of variables in well completion and stimulation design. Combined measurements from different technologies can help in fracture diagnosis. Fluid distribution, either during fracture injection or during production, directly relates to the stimulation efficiency at the cluster level and at the stage level. Because it is unlikely in the real world to distribute the injected fluid uniformly among all the clusters, we need diagnostic techniques to generate the flow profile along a lateral. Fiber-optic measurements, such as distributed acoustic sensing (DAS) and distributed temperature sensing (DTS), are currently used to diagnose downhole flow conditions. This technology allows us to qualitatively confirm the fluid flow profile and other issues occurring downhole during fracturing such as leakage through plugs. For optimizing a fracturing design, we also need to understand how the design parameters are correlated with the stimulation efficiency. In this study, we combine two sets of models of DAS and DTS data interpretation for injected fluid volume distribution. The DAS is interpreted based on an empirical correlation between fluid flow rates and frequency band energy from the acoustic signals. The DTS is interpreted by performing temperature history match-based thermal energy conservation. Because of the completely different physics behind the interpretations, the confirmation of two interpretations provides confidence in fluid distribution.

Geochemistry & Geophysics↗
DOE OSTI2021

Results of Late-Start LDRD Project "SHAZAM"

This report describes a Late-Start LDRD project on a self-healing power systems (SHePS) concept called SHAZAM. SHAZAM is designed to solve difficult challenges associated with creation of self-assembling, self-networking microgrids without high-speed networked communications. The report describes the SHAZAM concept, outlines the development of modeling tools and infrastructure supported by the Late-Start LDRD, gives examples of simulation results obtained to date, and discusses conclusions and proposed future work.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Streaming Readout and Remote Compute

Streaming Readout Data Acquisition systems coupled with distributed resources spread over vast geographic distances present new challenges to the next generation of experiments. High bandwidth modern network connectivity opens the possibility to utilize large, general-use, HTC systems that are not necessarily located close to the experiment. Near real-time response rates and workflow colocation can provide high reliability solutions to ensure efficient use of beam time. This talk will focus on a few technologies currently being developed at Jefferson Lab and in collaboration with ESnet to support fully streaming DAQ systems.

Lawrence, David↗
DOE OSTI2023

Molecular Hypernetworks for Exploration of Multi-Dimensional Metabolomics Data (Chyper)

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and help address the challenge of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used, for example, in the Global Natural Products Social Molecular Networking platform, are an increasingly popular computational strategy for exploring and visualizing molecular relationships and improving annotation. MNs use graph representations to show the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated to a single molecular identity. However, more advanced methods may better represent the complexity present in samples. Our work aims to increase confidence in annotation propagation by extending molecular network methods to include “molecular hypernetworks” (MHNs), able to natively represent multiway relationships among observations supporting both human and analytical processing. In this paper we first introduce MHNs illustrated with simple examples, and demonstrate how to build them from liquid chromatography- and ion mobility spectrometry- separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

FPGA Acceleration of GCN in Light of the Symmetry of Graph Adjacency Matrix

Graph Convolutional Neural Networks (GCNs) are widely used to process large-scale graph data. Different from deep neural networks (DNNs), GCNs are sparse, irregular, and unstructured, posing unique challenges to hardware acceleration with regular processing elements (PEs). In particular, the adjacency matrix of a GCN is extremely sparse, leading to frequent but irregular memory access, low spatial/temporal data locality and poor data reuse. Furthermore, a realistic graph usually consists of unstructured data (e.g., unbalanced distributions), creating significantly different processing times and imbalanced workload for each node in GCN acceleration. To overcome these challenges, we propose an end-to-end hardware-software co-design to accelerate GCNs on resource-constrained FPGAs with the features including: (1) A custom dataflow that leverages symmetry along the diagonal of the adjacency matrix to accelerate feature aggregation for undirected graphs. We utilize either the upper or the lower triangular matrix of the adjacency matrix to perform aggregation in GCN to improve data reuse. (2) Unified compute cores for both aggregation and transform phases, with full support to the symmetry-based dataflow. These cores can be dynamically reconfigured to the systolic mode for transformation or as individual accumulators for aggregation in GCN processing. (3) Preprocessing of the graph in software to rearrange the edges and features to match the custom dataflow. This step improves the regularity in memory access and data reuse in the aggregation phase. Moreover, we quantize the GCN precision from FP32 to INT8 to reduce the memory footprint without losing the inference accuracy. We implement our accelerator design in Intel Stratix10 MX FPGA board with HBM2, and demonstrate 1.3x-110.5x improvement in end-to-end GCN latency as compared to the state-of the-art FPGA implementations, on the graph datasets of Cora, Pubmed, Citeseer and Reddit.

Nair, Gopikrishnan R.↗
DOE OSTI2023

Few-Shot Learning Enables Population-Scale Analysis of Leaf Traits in Populus trichocarpa

Plant phenotyping is typically a time-consuming and expensive endeavor, requiring large groups of researchers to meticulously measure biologically relevant plant traits, and is the main bottleneck in understanding plant adaptation and the genetic architecture underlying complex traits at population scale. In this work, we address these challenges by leveraging few-shot learning with convolutional neural networks to segment the leaf body and visible venation of 2,906 Populus trichocarpa leaf images obtained in the field. In contrast to previous methods, our approach (a) does not require experimental or image preprocessing, (b) uses the raw RGB images at full resolution, and (c) requires very few samples for training (e.g., just 8 images for vein segmentation). Traits relating to leaf morphology and vein topology are extracted from the resulting segmentations using traditional open-source image-processing tools, validated using real-world physical measurements, and used to conduct a genome-wide association study to identify genes controlling the traits. In this way, the current work is designed to provide the plant phenotyping community with (a) methods for fast and accurate image-based feature extraction that require minimal training data and (b) a new population-scale dataset, including 68 different leaf phenotypes, for domain scientists and machine learning researchers. All of the few-shot learning code, data, and results are made publicly available.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Systematic Study to Determine 5G Baseline Performance for Scientific Computing

The fifth-generation (5G) cellular networks envisions achieving higher data rates, improved connectivity, reduced latency, and better quality of service (QoS) than the fourthgeneration (4G) cellular networks. Such improved performance can be utilized to address the challenges in applications such as electricity generation in power systems. The traditional power grids responsible for electricity generation suffer from drawbacks such as life-threatening blackout crises, and energy storage proliferation as they are not robust to extreme climatic conditions. A recent study proposed the idea of extending the capabilities of advanced wireless technologies such as the current 5G to develop a robust, energy-efficient, and secure smart grids. However there are two main challenges associated with the integration of power systems and wireless technologies. First, it is imperative to understand the architecture and the enabling technologies of 5G to ensure that the performance requirements of the smart grids are met. Second, an end-to-end testbed is required to determine if the performance requirements are met by estimating the 5G characteristics such as latency, and throughput. Our proposed alleviates the aforementioned concerns in the following manner. To begin with, a systematic study of the 5G architecture including both the StandAlone (SA) and Non-Standalone (NSA) operations is presented. Furthermore, a detailed survey of the possible 5G enabling technologies is elicited. In addition to these, an end-toend testbed that can estimate the 5G characteristics is explained in detail with appropriate preliminary results.

5G, 5G Communication↗
DOE OSTI2020

Anomaly Detection in Sequential Health Care Data using Higher-Order Network Representation

The ever-increasing use of information technology (IT) in health care presents new challenges to patient care. Information errors arising from the use of Health IT and their implications on care delivery and patient outcomes have been widely reported. Information errors can lead to changes in clinical decisions, care processes, and care outcomes, among others. An altered care process, for example, could interrupt the sequence of care, which could lead to changes in care decisions and/or changes in care outcomes. We define interruptions in the care process as anomalies in the care sequence. In this paper, we present a new approach based on the higher-order network (HON) representation to detect anomalies in sequential health care data using electronic health records. The results show that there are higher-order dependencies in health care data; and that the use of HON representation is more effective than the first-order network representation for detecting anomalies in sequential health care data.

Niu, Haoran↗
DOE OSTI2024

Multi-Edge Graph Convolutional Networks for Power Systems

The exponential electrification of transportation has contributed to highly intermittent load variations in the distribution grid. This uncertainty has raised challenges for distribution system operation and control. Accurate nodal voltage estimation is highly essential for the safe and reliable operation of the grid. Graph convolutional networks have been used in machine-learning-based models for power grid applications like voltage estimation for their ability to capture the network topology of the grid. This paper presents a novel multi-edge graph convolutional layer that considers resistance and reactance as edge attributes. This layer is created by modifying the message-passing function within the graph convolutional network. The novel layer is then used to create a multi-edge graph convolutional network-based surrogate model for estimating voltage in the distribution network with highly uncertain electric vehicle loads. Results indicate improved performance of the multi-edge graph convolutional network model when compared to a standard graph convolutional network model.

Ravi, Abhijith↗