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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Liquid-Liquid Transition in Water from First Principles

A long-standing question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. Here, we used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Device Feasibility Analysis of Multi-level FeFETs for Neuromorphic Computing

As an emerging non-volatile memory device technology, Ferroelectric Field-Effect Transistors (FeFETs) can enable low-power, adaptive intelligent system design. However, device dimension and operating voltage dependent reliability issues of scaled FeFETs can ultimately lead to degraded performance in solving machine learning tasks. In this article, detailed experimental characterization of FeFET devices of different dimensions have been carried out to explicitly evaluate the non-ideal behavior in device conductance programming properties like number of programming states, cycle-to-cycle (C2C) variations, device-to-device (D2D) variations, and state retention. A hardware-aware software simulation approach has been adopted to capture the adversarial effects of the non-idealities on recognition accuracy through algorithm-level performance assessment by including them in NeuroSim, a popular neural network hardware simulator, to execute a neural network model considering all other hardware constraints. With the added non-idealities, significant accuracy degradation has been observed compared to the ideal scenarios where D2D variations play the most critical role. Thereafter, feasibility of a variation-aware training method has been evaluated to tackle the accuracy drop.

42 ENGINEERING↗
DOE OSTI2024

Quapprox: A Framework for Benchmarking the Approximability of Variational Quantum Circuit

Most of the existing quantum neural network models, such as variational quantum circuits (VQCs), are limited in their ability to explore the non-linear relationships in input data. This gradually becomes the main obstacle for it to tackle realistic applications, such as natural language processing, medical image processing, and wireless communications. Recently, there have emerged research efforts that enable VQCs to perform non-linear operations. However, it is still unclear on the approximability of a given VQC (i.e., the order of non-linearity that can be handled by a specified design). In response to this issue, we developed an automated tool designed to benchmark the approximation of a given VQC. The proposed tool will generate a set of synthetic datasets with different orders of non-linearity and train the given VQC on these datasets to estimate their approximability. Our experiments benchmark VQCs with different designs, where we know their theoretic approximability. We then show that the proposed tool can precisely estimate the approximability, which is consistent with the theoretic value, indicating that the proposed tool can be used for benchmarking the approximability of a given quantum circuit for learning tasks.

artificial intelligence↗
DOE OSTI2026

Digital Twin-Enabled Adaptive Control for Hydroelectric Systems: Turbine Governor and Voltage Regulation

This paper presents a comprehensive digital twin (DT) framework for hydroelectric systems that enables adaptive control of turbine governors and excitation systems without requiring detailed manufacturer specifications. The proposed framework integrates neural network-based system identification with stabilizing adaptive control laws for the installed turbine controller and middle-branch adaptive tuning for the installed voltage regulator. Using real operational data from Unit C-8 at Rocky Reach Dam (1,349 MW capacity), highfidelity neural network models are developed to capture turbine and generator dynamics without requiring detailed manufacturer specifications. The DT enables safe controller synthesis and validation in simulation before deployment. For turbine control, the proposed method achieves a 79.9% mean square error (MSE) reduction compared with that of an optimal controller. For voltage regulation, the adaptive excitation controller achieves approximately 42.6% MSE reduction while preserving installed protection logic. The results demonstrate that DT technology provides a practical pathway for modernizing hydropower control systems with minimal operational disruption.

Gui, Yonghao [ORNL] (ORCID:0000000250435534)↗
DOE OSTI2018

Dual-Channel Densenet for Hyperspectral Image Classification

Deep neural networks provide deep extracted features for image classification. As a high dimension data, hyperspectral image (HSI) feature extraction is unlike an RGB image whose feature representation could not be simply generated in the spatial domain. To take full advantage of HSI, a dualchannel convolutional neural network (CNN) is applied, 1D convolution for the spectral domain and 2D convolution for spatial domain. For pixel-wise classification of HSI, in our network model, one-dimensional customized DenseNet is for extracting the hierarchical spectral features and another customized DenseNet is applied to extract the hierarchical spatial-related feature. Furthermore, we experimentally tuned the several widen factors and dense-net growth rates to evaluate the impact of hyper-parameter. Furthermore, to compare our proposed method with HSI classification methods, we test other three DNNs based method in two real-world HSI dataset. The result demonstrated our approach outperformed the state-of-art method

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Automatic Extraction of Network Configurations for Realistic Simulation and Validation

Popular HPC network interconnection simulators such as SST Macro provide a variety of configurable parameters to explore the design space of hardware components such as network links and switches. While such knobs provide flexibility to explore design trade-offs for novel hardware, manually configuring simulations for existing hardware to focus on topology exploration can be cumbersome and error-prone, leading to widely inaccurate simulations. This challenge is compounded when specifications of various (proprietary) technologies are not readily available or are intentionally omitted. In this work, we provide a methodology to automatically tune the simulation configuration of the multiple network models running within SST Macro using Bayesian optimization. We perform this optimization in the context of multiple messaging regimes (i.e., small to large and latency to bandwidth-bound messages) and provide a detailed analysis of the simulation error for four systems. With our automated framework, we achieve a 5x improvement in accuracy over best-effort configurations based on available hardware specifications.

Suetterlein, Joshua D.↗
DOE OSTI2025

Three and Two Phase Rotating Field Inductive Couplers for Wireless Power Transfer with One Phase per Layer Windings

Multiphase inductive wireless charging coils have been proposed recently to improve coupler surface power density, reduce component stress and size, and provide near-constant power delivery to charge mobile electric systems. Several aspects for the fundamental characterization of multiphase coils are explored up to six phases including approximate mutual inductance with size and turn variation, induced voltage, and output power estimation. The relative component stress and size of passive components for resonant operation are compared between the multiphase variants. A combination of an experimentally validated 3D electromagnetic finite element analysis (FEA) and power electronic co-simulations are used to validate the estimated quantities approximated with a mixture of analytical equations and an artificial neural network model for mutual inductance. A novel three-phase transmitter, two-phase receiver coil pair is also proposed for electric vehicle charging to reduce the number of connections and compensation complexity on the vehicle-side with improved power output compared to a two-phase configuration.

Lewis, Donovin D. [University of Kentucky]↗
DOE OSTI2023

Automatic Crack Segmentation and Feature Extraction in Electroluminescence Images of Solar Modules

The effect of cracks in solar cells on the long-term degradation of photovoltaic (PV) modules remains to be determined. To investigate this effect in future studies, it is necessary to quantitatively describe the crack features (e.g., length) and correlate them with module power loss. Electroluminescence (EL) imaging is a common technique for identifying cracks. However, it is currently challenging and time-consuming to identify cracks in a large number of EL images and quantify complex crack features by human inspection. This article introduces a fast semantic segmentation method (~0.18 s/cell) to automatically segment cracks from EL images and algorithms to extract crack features. Here we fine-tuned a UNet neural network model using pretrained VGG16 as the encoder and obtained an average F1 score of 0.875 and an intersection over union score of 0.782 on the testing set. With cracks and busbars segmented, we developed algorithms for extracting crack features, including the crack-isolated area, the brightness inside the isolated area, and the crack length. We also developed an automatic preprocessing tool for cropping individual cell images from EL images of PV modules (~0.72 s/module). Our codes are published as open-source an software, and our annotated dataset composed of various types of cells is published as a benchmark for crack segmentation in EL images.

14 SOLAR ENERGY↗
DOE OSTI2018

Optimizing Storage Operation for a Probabilistic Locational Marginal Pricing Forecast: Preprint

This paper explores the applicability of using dynamic programing (DP) and approximate dynamic programming (ADP) based methods for optimal dispatch of utility scale energy storage systems (ESS). In this study, the effectiveness of these approaches have been tested using the IEEE 13 node test feeder with distributed photovoltaics (PVs) and a utility scale storage system. In this work, a co-simulation based approach has been used to setup the experiment to be able to implement detailed ESS and network models. The results obtained from DP/ADP runs have been compared with three other control strategies both myopic and intelligent. Simulations results show that DP/ADP algorithms are a good candidate for optimal EES dispatch in terms of both solution quality and execution time.

25 ENERGY STORAGE↗
DOE OSTI2021

Hierarchical Power Flow Control in Smart Grids: Enhancing Rotor Angle and Frequency Stability with Demand-Side Flexibility

Large-scale integration of renewables in power systems gives rise to new challenges for keeping synchronization and frequency stability in volatile and uncertain power flow states. To ensure the safety of operation, the system must maintain adequate disturbance rejection capability at the time scales of both rotor angle and system frequency dynamics. This calls for flexibility to be exploited on both the generation and demand sides, compensating volatility and ensuring stability at the two separate time scales. This article proposes a hierarchical power flow control architecture that involves both transmission and distribution networks as well as individual buildings to enhance both small-signal rotor angle stability and frequency stability of the transmission network. The proposed architecture consists of a transmission-level optimizer enhancing system damping ratios, a distribution-level controller following transmission commands and providing frequency support, and a building-level scheduler accounting for quality of service and following the distribution-level targets. Furthermore, we validate the feasibility and performance of the whole control architecture through real-time hardware-in-loop tests involving real-world transmission and distribution network models along with real devices at the Stone Edge Farm Microgrid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Distribution Feeder-Scale Fast Frequency Response via Optimal Coordination of Net-load Resources Part I: Solution Design

This work is the first of a two-part series that develops and experimentally demonstrates a first-of-its-kind hierarchical control solution for optimally dispatching thousands of deferrable loads and distributed energy resources (DERs) across a distribution feeder to provide fast frequency response (FFR) within 500 ms to the bulk power system. This approach rapidly coordinates resources online after a frequency event occurs, allowing fast-changing, behind-the-meter (BTM) resources to be incorporated and aggregate FFR power set points to be achieved more quickly and accurately than existing approaches. We also present a solution for determining the optimal amount of headroom to operate solar inverters with to minimize opportunity cost while ensuring the FFR response viability of a building with the inverter and deferrable loads. In Part I, we develop practical algorithms for fast, cost-based optimal dispatch at multiple aggregation scales (single building, multiple buildings, and full distribution feeder), establish their optimality, and demonstrate via simulation that they are faster than state-of-the-art, coordinated frequency response approaches. In Part II, the entire platform is implemented and experimentally verified using a unique power hardware-in-the-loop demonstration, including more than 100 powered loads and DERs connected to a real-world distribution network model and over 10,000 net-load resources dispatched.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Systems biology approaches towards predictive microbial ecology

Through complex interspecies interactions, microbial processes drive nutrient cycling and biogeochemistry. However, we still struggle to predict specifically which organisms, communities and biotic and abiotic processes are determining ecosystem function and how environmental changes will alter their roles and stability. While the tools to create such a predictive microbial ecology capability exist, cross-disciplinary integration of high-resolution field measurements, detailed laboratory studies and computation is essential. In this perspective, we emphasize the importance of pursuing a multiscale, systems approach to iteratively link ecological processes measured in the field to testable hypotheses that drive high-throughput laboratory experimentation. Mechanistic understanding of microbial processes gained in controlled lab systems will lead to the development of theory that can be tested back in the field. Using N 2 O production as an example, we review the current status of field and laboratory research and layout a plausible path to the kind of integration that is needed to enable prediction of how N-cycling microbial communities will respond to environmental changes. We advocate for the development of realistic and predictive gene regulatory network models for environmental responses that extend from single-cell resolution to ecosystems, which is essential to understand how microbial communities involved in N 2 O production and consumption will respond to future environmental conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an estimate of a given composition's glass-forming ability (GFA). However, there remain many open questions regarding the underlying physical mechanisms of glass formation, especially in oxide glasses. It is apparent that a proxy for GFA would be highly useful in glass processing and design, but identifying such a surrogate property has proven itself to be difficult. While glass stability (GS) parameters have historically been used as a GFA surrogate, recent research has demonstrated that most of these parameters are not accurate predictors of the GFA of oxide glasses. Here, in this work, we explore the application of an open-source pre-trained neural network model, GlassNet, that can predict the characteristic temperatures necessary to compute GS with reasonable performance and assess the feasibility of using these physics-informed machine learning (PIML)-predicted GS parameters to estimate GFA. In doing so, we track the uncertainties at each step of the computation—from the original ML prediction errors to the compounding of errors during GS estimation, and finally to the final estimation of GFA. While GlassNet exhibits reasonable accuracy on all individual properties, we observe a large compounding of error in the combination of these individual predictions for the PIML prediction of GS, finding that random forest models offer similar accuracy to GlassNet. We also break down the performance of GlassNet on different glass families and find that the error in GS prediction is correlated with the error in crystallization peak temperature prediction. Lastly, we utilize this finding to assess the relationship between top-performing GS parameters and GFA for two ternary glass systems: sodium borosilicate and sodium iron phosphate glasses. We conclude that to obtain true ML predictive capability of GFA, significantly more data needs to be collected.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Numerical Investigation of Fuel Property Effects on Mixed-Mode Combustion in a Spark-Ignition Engine

In this research, lean mixed-mode combustion is numerically investigated using computational fluid dynamics (CFD) in a spark-ignition engine. A new E30 fuel surrogate is developed using a neural network model with matched octane numbers. A skeletal mechanism is also developed by automated mechanism reduction and by incorporating a NO x submechanism. A hybrid approach that couples the G-equation model and the well-stirred reactor model is employed for turbulent combustion modeling. The developed CFD model is shown to well predict pressure and apparent heat release rate (AHRR) traces compared with experiment. Two types of combustion cycles (deflagration-only and mixed-mode cycles) are observed. The mixed-mode cycles feature early flame propagation and subsequent end-gas auto-ignition, leading to two distinctive AHRR peaks. The validated CFD model is then employed to investigate the effects of NO x chemistry. The NO x chemistry is found to promote auto-ignition through the residual gas, while the deflagration phase remains largely unaffected. Sensitivity analysis is finally performed to understand effects of fuel properties, including heat of vaporization (HoV) and laminar flame speed (S L ). An increased HoV tends to suppress auto-ignition through charge cooling, while the impact of HoV on flame propagation is insignificant. In contrast, an increased S L is found to significantly promote both flame propagation and end-gas auto-ignition. The promoting effect of S L on auto-ignition is not a direct chemical effect; it is rather caused by an advancement of the combustion phasing, which increases compression heating of the end-gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Synthesis and electrical behavior of VO 2 thin films grown on SrRuO 3 electrode layers

VO 2 thin films were grown on conducting oxide underlayer SrRuO 3 buffered SrTiO 3 (111) and Si/SiO 2 substrates, respectively, using sputtering. X-ray diffraction phi-scans revealed the epitaxial nature of the VO 2 films grown on SrRuO 3 buffered SrTiO 3 and polycrystalline structure for films grown on SrRuO 3 buffered Si/SiO 2 . X-ray photoelectron spectroscopy confirms a dominant presence of V 4+ in both films and establishes a high-quality growth of single-phase VO 2 films. Temperature and electric-field driven metal-insulator-transition in both the in-plane and out-of-plane configurations were investigated. Depending on the configuration, the resistance change across the metal-insulator-transition varies from a factor of 1.57–3. The measured resistance in each state as well as the magnitude of resistance change were similar during temperature and electric-field driven metal-insulator-transition. To shed light on the suppressed metal-insulator-transition characteristics due to the current shunting effect from conducting SrRuO 3 bottom electrode, a distributed resistance network model is proposed and benchmarked against reports from the literature. Here, the results demonstrate the growth of high-quality VO 2 on conducting SrRuO 3 layers and their electrical behavior, which is of particular interest for all-oxide electronic devices utilizing phase transitions such as resistive memory and neuromorphic oscillators.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Stress-controlled medium-amplitude oscillatory shear (MAOStress) of PVA–Borax

We report the first-ever complete measurement of MAOStress material functions, which reveal that stress can be more fundamental than strain or strain rate for understanding linearity limits as a function of Deborah number. The material used is a canonical viscoelastic liquid with a single dominant relaxation time: polyvinyl alcohol (PVA) polymer solution cross-linked with tetrahydroborate (Borax) solution. We outline experimental limit lines and their dependence on geometry and test conditions. These MAOStress measurements enable us to observe the frequency dependence of the weakly nonlinear deviation as a function of stress amplitude. The observed features of MAOStress material functions are distinctly simpler than MAOStrain, where the frequency dependence is much more dramatic. The strain-stiffening transient network model was used to derive a model-informed normalization of the nonlinear material functions that accounts for their scaling with linear material properties. Moreover, we compare the frequency dependence of the critical stress, strain, and strain-rate for the linearity limit, which are rigorously computed from the MAOStress and MAOStrain material functions. While critical strain and strain-rate change by orders of magnitude throughout the Deborah number range, critical stress changes by a factor of about 2, showing that stress is a more fundamental measure of nonlinearity strength. This work extends the experimental accessibility of the weakly nonlinear regime to stress-controlled instruments and deformations, which reveal material physics beyond linear viscoelasticity but at conditions that are accessible to theory and detailed simulation.

Mechanics↗
DOE OSTI2022

Large Scale Caching and Streaming of Training Data for Online Deep Learning

The training of deep neural network models on large data remains a difficult problem, despite progress towards scalable techniques. In particular, there is a mismatch between the random but predetermined order in which AI flows select training samples and the streaming I/O patterns for which traditional HPC data storage (e.g., parallel file systems) are designed. In addition, as more data are obtained, it is feasible neither simply to train learning models incrementally, due to catastrophic forgetting (i.e., bias towards new samples), nor to train frequently from scratch, due to prohibitive time and/or resource constraints. In this paper, we study data management techniques that combine caching and streaming with rehearsal support in order to enable efficient access to training samples in both offline training and continual learning. We revisit state-of-art streaming approaches based on data pipelines that transparently handle prefetching, caching, shuffling, and data augmentation, and discuss the challenges and opportunities that arise when combining these methods with data-parallel training techniques. We also report on preliminary experiments that evaluate the I/O overheads involved in accessing the training samples from a parallel file system (PFS) under several concurrency scenarios, highlighting the impact of the PFS on the design of the data pipelines.

data pipelines↗
DOE OSTI2023

Towards On-Chip Learning for Low Latency Reasoning with End-to-End Synthesis

The Software Defined Architectures (SODA) Synthesizer is an open-source compiler-based tool able to automatically generate domain-specialized systems targeting Application-Specific Integrated Circuits (ASICs) or Field Programmable Gate Arrays (FPGAs) starting from high-level programming. SODA is composed of a frontend, SODA-OPT, which leverages the multilevel intermediate representation (MLIR) framework to interface with productive programming tools (e.g., machine learning frame-works), identify kernels suitable for acceleration, and perform high-level optimizations, and of a state-of-the-art high-level synthesis backend, Bambu from the PandA framework, to generate custom accelerators. One specific application of the SODA Synthesizer is the generation of accelerators to enable ultra-low latency inference and control on autonomous systems for scientific discovery (e.g., electron microscopes, sensors in particle accelerators, etc.). This paper provides an overview of the flow in the context of the generation of accelerators for edge processing to be integrated in transmission electron microscopy (TEM) devices, focusing on use cases from precision material synthesis. We show the tool in action with an example of design space exploration for inference on reconfigurable devices with a conventional deep neural network model (LeNet). Finally, we discuss the research directions and opportunities enabled by SODA in the area of autonomous control for scientific experimental workflows.

Castellana, Vito G.↗