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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

The control of oxygen vacancy (V O ) formation is critical to advancing multiple metal-oxide-perovskite-based technologies. In this work, we report the construction of a compact linear model for the neutral V O formation energy in ABO 3 perovskites that reproduces, with reasonable fidelity, Hubbard-U-corrected density functional theory calculations based on the state-of-the-art, strongly constrained and appropriately normed exchange-correlation functional. We obtain a mean absolute error of 0.45 eV for perovskites stable at 298 K, an accuracy that holds across a large, electronically diverse set of ABO 3 perovskites. Our model considers perovskites containing alkaline-earth metals (Ca, Sr, and Ba) and lanthanides (La and Ce) on the A-site and 3d transition metals (Ti, V, Cr, Mn, Fe, Co, and Ni) on the B-site in six different crystal systems (cubic, tetragonal, orthorhombic, hexagonal, rhombohedral, and monoclinic) common to perovskites. Physically intuitive metrics easily extracted from existing experimental thermochemical data or via inexpensive quantum mechanical calculations, including crystal bond dissociation energies and (solid phase) reduction potentials, are key components of the model. Beyond validation of the model against known experimental trends in materials used in solid oxide fuel cells, the model yields new candidate perovskites not contained in our training data set, such as (Bi,Y)(Fe,Co)O 3 , which we predict may have favorable thermochemical water-splitting properties. The confluence of sufficient accuracy, efficiency, and interpretability afforded by our model not only facilitates high-throughput computational screening for any application that requires the precise control of V O concentrations but also provides a clear picture of the dominant physics governing V O formation in metal-oxide perovskites.

08 HYDROGEN↗
DOE OSTI2025

Image masks of global ship tracks for NASA MODIS data products

Ship tracks, long thin artificial cloud features formed from the pollutants in ship exhaust, are satellite-observable examples of aerosol-cloud interactions (ACI) that can lead to increased cloud albedo and thus increased solar reflectivity, phenomena of interest in solar radiation management. In addition to ship tracks being of interest to meteorologists and policy makers, their observed cloud perturbations provide benchmark evidence of ACI that remain poorly captured by climate models. To broadly analyze the effects of ship tracks, high-resolution satellite imagery data highlighting their presence are required. To support this, we provide a hand labelled dataset to serve as a benchmark for a variety of subsequent analyses. Established from a previous dataset that identified ship track presence using NASA’s MODIS Aqua satellite imager, our first-of-its-kind dataset is comprised of image masks: capturing full ship track regions, including their contours, emission points and dispersive patterns. In total, 300 images, or around 2,500 masked ship tracks, observed under varying conditions are provided, and may facilitate training of machine learning algorithms to automate extraction.

Atmospheric dynamics↗
DOE OSTI2021

Eject, crash, or survive: Using machine learning to predict orbital instability of exoplanetary systems

Astronomers throughout history, including titans like Kepler and Newton, have tackled planetary dynamics and orbital instability. Despite strides taken in research, understanding the evolution of planetary orbits remains an intricate, computationally expensive, and analytically unsolved problem. I apply machine learning classification methods to numerical simulations of planetary systems in order to predict the long-term fate of the planet - whether the planet remains in a stable orbit or not. My method uses the first 41.1 years (≤ 500 orbits) of data from a planet’s simulation to calculate 17 dynamically-motivated metrics; I trained my classifier on these features to predict a planet’s stability after 107 years. At 84.33%, my classifier was comparable in accuracy to pre-existing literature, despite using significantly less computational power than most other methods. In my research, I found that the standard deviation of eccentricity, mass ratios for neighboring planets, and semi-major axis ratio with the outer planet neighbor to be the most predictive features of instability. I propose reasons for the importance of these features, their role in planetary dynamics, as well as possible explanations for why some planets were misclassified. By understanding the important metrics of instability and reasons for misclassification, we can begin to understand more about system architectures, orbital motion and dynamics, and the formation and evolution of the exoplanetary systems. This is applicable in our own Solar System, and with exoplanet discovery missions such as TESS, this research becomes especially relevant in understanding the new exoplanetary systems we discover.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Eject, crash, or survive: Using machine learning to predict orbital instability of exoplanetary systems

Astronomers throughout history, including titans like Kepler and Newton, have tackled planetary dynamics and orbital instability. Despite strides taken in research, understanding the evolution of planetary orbits remains an intricate, computationally expensive, and analytically unsolved problem. I apply machine learning classification methods to numerical simulations of planetary systems in order to predict the long-term fate of the planet - whether the planet remains in a stable orbit or not. My method uses the first 41.1 years (≤ 500 orbits) of data from a planet’s simulation to calculate 17 dynamically-motivated metrics; I trained my classifier on these features to predict a planet’s stability after 107 years. At 84.33%, my classifier was comparable in accuracy to pre-existing literature, despite using significantly less computational power than most other methods. In my research, I found that the standard deviation of eccentricity, mass ratios for neighboring planets, and semi-major axis ratio with the outer planet neighbor to be the most predictive features of instability. I propose reasons for the importance of these features, their role in planetary dynamics, as well as possible explanations for why some planets were misclassified. By understanding the important metrics of instability and reasons for misclassification, we can begin to understand more about system architectures, orbital motion and dynamics, and the formation and evolution of the exoplanetary systems. This is applicable in our own Solar System, and with exoplanet discovery missions such as TESS, this research becomes especially relevant in understanding the new exoplanetary systems we discover.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Final Reports of the 2019 Los Alamos National Laboratory Computational Physics Student Summer Workshop

The Los Alamos National Laboratory Computational Physics Workshop is intended to educate select students in problems of computational physics, while exciting them about problems of particular interest to LANL. The long term goal is to train a cadre of future researchers with strong connections to LANL and both interest and expertise in the problems LANL faces. This year’s workshop ran from June 10 – August 16, 2019 and once again attracted a phenomenal group of students, whose work is presented in the following pages. The students worked with LANL staff mentors in teams of two, doing original research. In addition, they attended a lecture series focusing on both the basics and the cutting edge challenges of computational physics (Table 1). A new item this year was a modification to our Meet LANL series of brown-bag lunch session, moving from focusing on individual researchers to panel presentations from the different groups within XCP. As always, the mentors were drawn from across disciplines and divisions. Projects looked physics ranging from quantum interactions, up to solar system development.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Data mining and computational screening of Rashba-Dresselhaus splitting and optoelectronic properties in two-dimensional perovskite materials

Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices and practical challenges associated with the identification of candidate materials. High-fidelity computational screening offers great value in this regard. In this study, we carry out a multiscale computational workflow, generating a dataset of two-dimensional perovskites in the Dion-Jacobson and Ruddlesden-Popper phases. Our dataset comprises ten B-site cations, four halogens, and over 20 organic cations across over 2000 materials. We compute electronic properties, thermoelectric performance, and numerous geometric characteristics. Furthermore, we introduce a framework for the high-throughput computation of Rashba-Dresselhaus splitting. Finally, we use this dataset to train machine learning models for the accurate prediction of band gaps, candidate Rashba-Dresselhaus materials, and partial charges. The work presented herein can aid future investigations of two-dimensional perovskites with targeted applications in mind.

14 SOLAR ENERGY↗
DOE OSTI2025

Nature of innovations affecting photovoltaic system costs

Innovations improve technology costs through various kinds of engineering advancements, including changes to materials choices and device or process designs. Understanding how these innovations relate to cost change can reveal aspects of the process of technology evolution, yet developing such understanding is often not possible with a strictly quantitative approach due to data limitations. In this paper we develop a hybrid quantitative-qualitative framework for relating specific innovations to cost change by using the variables in a quantitative technology cost change model as an organizing principle. We demonstrate this framework by applying it to the cost decline in photovoltaic (PV) systems over the last five decades. This framework generates new understanding of a set of innovations that contributed to PV modules’ sustained cost decline and the more modest trends observed in balance-of-system (BOS) costs. The results show the great diversity of innovations that affected PV costs, drawing on wide-ranging fields of expertise within scientific research and practice. We find that there are differences in the characteristics of innovations that reduced the cost of PV modules compared to innovations influencing BOS costs. Numerous module innovations reduced costs by advancing manufacturing tools and processes that improved material quality. Many BOS innovations reduced costs through a combination of component design changes, integration, automation, digitalization, and standardization. Overall, most innovations in our sample affected PV hardware. However, some also target ‘soft technologies’ such as task durations through innovations like fast-track permitting, which require improved collaboration and process streamlining. This framework also provides insight into the nature of knowledge spillovers between technologies. Both module and BOS hardware innovations show the benefits of PV’s position within an ‘ecosystem’ of continuously advancing technologies in many industries, in particular semiconductors and electronics, and also point to the importance of public institutions for accelerating testing, permitting, and training.

14 SOLAR ENERGY↗
DOE OSTI2024

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Abstract The interaction of condensed phase systems with external electric fields is of major importance in a myriad of processes in nature and technology, ranging from the field-directed motion of cells (galvanotaxis), to geochemistry and the formation of ice phases on planets, to field-directed chemical catalysis and energy storage and conversion systems including supercapacitors, batteries and solar cells. Molecular simulation in the presence of electric fields would give important atomistic insight into these processes but applications of the most accurate methods such as ab-initio molecular dynamics (AIMD) are limited in scope by their computational expense. Here we introduce Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) to push back the accessible time and length scales of such simulations. We demonstrate that important dielectric properties of liquid water including the field-induced relaxation dynamics, the dielectric constant and the field-dependent IR spectrum can be machine learned up to surprisingly high field strengths of about 0.2 V Å −1 without loss in accuracy when compared to ab-initio molecular dynamics. This is remarkable because, in contrast to most previous approaches, the two neural networks on which PNNP MD is based are exclusively trained on molecular configurations sampled from zero-field MD simulations, demonstrating that the networks not only interpolate but also reliably extrapolate the field response. PNNP MD is based on rigorous theory yet it is simple, general, modular, and systematically improvable allowing us to obtain atomistic insight into the interaction of a wide range of condensed phase systems with external electric fields.

Science & Technology - Other Topics↗
DOE OSTI2020

Machine Learning-Based PV Reserve Determination Strategy for Frequency Control on the WECC System: Preprint

Frequency control from Photovoltaic (PV) plants has great potential to address the frequency response challenge of the power system with high renewable penetration. However, using model-based approaches to determine the optimal PV headroom reserve requires significant online computation and is intractable for an interconnection level system. This paper proposes a machine learning based strategy, that is suitable for real-time operation, to determine the optimal PV reserve for frequency control. The proposed machine learning algorithm is trained and tested on 1,987 offline simulations of a 60% renewable penetration Western Electricity Coordinating Council (WECC) system. Furthermore, the proposed reserve determination strategy is applied on a realistic one-day operation profile of the WECC system and demonstrates over 40% PV headroom saving compared to a conservative approach. It is evident that the proposed strategy can efficiently and effectively determine the optimal PV frequency control reserve for realistic interconnection systems.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2020

Using Machine Learning Tools to Predict Compressor Stall

Clean energy has become an increasingly important consideration in today’s power systems. As the push for clean energy continues, many coal-fired power plants are being decommissioned in favor of renewable power sources such as wind and solar. However, the intermittent nature of renewables means that dynamic load following traditional power systems is crucial to grid stability. With high flexibility and fast response at a wide range of operating conditions, gas turbine systems are poised to become the main load following component in the power grid. Yet, rapid changes in load can lead to fluid flow instabilities in gas turbine power systems. These instabilities often lead to compressor surge and stall, which are some of the most critical problems facing the safe and efficient operation of compressors in turbomachinery today. Although the topic of compressor surge and stall has been extensively researched, no methods for early prediction have been proven effective. This study explores the utilization of machine learning tools to predict compressor stall. The long short-term memory (LSTM) model, a form of recurrent neural network (RNN), was trained using real compressor stall datasets from a 100 kW recuperated gas turbine power system designed for hybrid configuration. Two variations of the LSTM model, classification and regression, were tested to determine optimal performance. The regression scheme was determined to be the most accurate approach, and a tool for predicting compressor stall was developed using this configuration. Overall, results show that the tool is capable of predicting stalls 5–20 ms before they occur. With a high-speed controller capable of 5 ms time-steps, mitigating action could be taken to prevent compressor stall before it occurs.

42 ENGINEERING↗
DOE OSTI2022

Dataset for 'Stream Temperature Predictions for River Basin Management in the Pacific Northwest and Mid-Atlantic Regions Using Machine Learning', Water 2022

This data package presents forcing data, model code, and model output for classical machine learning models that predict monthly stream water temperature as presented in the manuscript ‘Stream Temperature Predictions for River Basin Management in the Pacific Northwest and Mid-Atlantic Regions Using Machine Learning’, Water (Weierbach et al., 2022). Specifically, for input forcing datasets we include two files each generated using the BASIN-3D data integration tool (Varadharajan et al., 2022) for stations in the Pacific Northwest and Mid Atlantic Hydrologic regions. Model code (written in python with the use of jupyter notebooks) includes codes for data preprocessing, training Multiple Linear Regression, Support Vector Regression, and Extreme Gradient Boosted Tree models, and additional notebooks for analysis of model output. We include specific model output files which represent modeling configurations presented in the manuscript also presented in an hdf5 format. Together, these data make up the workflow for predictions across three scenarios (single station, regional, and predictions in unmonitored basins) presented in the manuscript and allow for reproducibility of modeling procedures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Machine learning and serving of discrete field theories

A method for machine learning and serving of discrete field theories in physics is developed. The learning algorithm trains a discrete field theory from a set of observational data on a spacetime lattice, and the serving algorithm uses the learned discrete field theory to predict new observations of the field for new boundary and initial conditions. The approach of learning discrete field theories overcomes the difficulties associated with learning continuous theories by artificial intelligence. The serving algorithm of discrete field theories belongs to the family of structure-preserving geometric algorithms, which have been proven to be superior to the conventional algorithms based on discretization of differential equations. The effectiveness of the method and algorithms developed is demonstrated using the examples of nonlinear oscillations and the Kepler problem. In particular, the learning algorithm learns a discrete field theory from a set of data of planetary orbits similar to what Kepler inherited from Tycho Brahe in 1601, and the serving algorithm correctly predicts other planetary orbits, including parabolic and hyperbolic escaping orbits, of the solar system without learning or knowing Newton’s laws of motion and universal gravitation. The proposed algorithms are expected to be applicable when the effects of special relativity and general relativity are important.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Data-Driven Digital Twin for Reliability Assessment of DC/DC Buck Converter

In commercial applications, the operation of DC/DC converters significantly impacts overall system performance and long-term reliability. This study introduces a data-driven digital twin (DT) approach for estimating critical degradation parameters of DC/DC BUCK converter under steady-state condition. Initially, a circuit-level MATLAB/Simulink digital model (DM C ) is refined against a hardware prototype’s switching model dataset using offline particle swarm optimization. The optimized digital model’s steady-state response is then verified with its average model response while varying the duty and load. Subsequently, degradation profiles are imposed on the inductor, capacitor, MOSFET in the DMC. A large dataset is generated from this model, allowing training, validation, and testing of machine learning (ML) models for component health regression tasks. The proposed method employs random forest ML models, achieving impressive regression results with a squared R value as high as 0.99978 and a root mean square error of 4.2× 10 –6 . The method is further validated on a medium power level DC/DC BUCK prototype with varying load conditions, and includes the analysis of MOSFET’s on-resistance under degradation conditions. This data-driven DT method shows promise for identifying parasitic degradation and ohmic loss parameters, enhancing converter reliability assessments in a non-invasive, generalized, and computationally efficient manner.

14 SOLAR ENERGY↗
DOE OSTI2022

Classification of Photovoltaic Failures with Hidden Markov Modeling, an Unsupervised Statistical Approach

Failure detection methods are of significant interest for photovoltaic (PV) site operators to help reduce gaps between expected and observed energy generation. Current approaches for field-based fault detection, however, rely on multiple data inputs and can suffer from interpretability issues. In contrast, this work offers an unsupervised statistical approach that leverages hidden Markov models (HMM) to identify failures occurring at PV sites. Using performance index data from 104 sites across the United States, individual PV-HMM models are trained and evaluated for failure detection and transition probabilities. This analysis indicates that the trained PV-HMM models have the highest probability of remaining in their current state (87.1% to 93.5%), whereas the transition probability from normal to failure (6.5%) is lower than the transition from failure to normal (12.9%) states. A comparison of these patterns using both threshold levels and operations and maintenance (O&M) tickets indicate high precision rates of PV-HMMs (median = 82.4%) across all of the sites. Although additional work is needed to assess sensitivities, the PV-HMM methodology demonstrates significant potential for real-time failure detection as well as extensions into predictive maintenance capabilities for PV.

classification↗
DOE OSTI2024

Automating the Analysis of Large Language Models Responses through Zero-Shot Question Answering

Recent advancements in Large Language Models (LLMs) have shown significant potential in various applications, yet their evaluation, particularly in zero-shot question answering scenarios, remains a challenging task. In this study, our objective was to explore precision metrics for Large Language Models (LLM) and design and implement a software pipeline to automatically evaluate LLMs' outputs under zero-shot question answering. Zero-shot question answering involves a model providing answers to questions about topics it hasn't seen during training. It leverages the principles of zero-shot learning by relying on semantic understanding and generalization from related knowledge. The data used was metadata from medical databases on congenital heart disease. We explored eleven LLM metrics and selected three for our evaluation: BLEU, BERTScore, and MoverScore. BLEU calculates a score based on the overlap of n-grams (contiguous sequences of n items, typically words) between the machine-generated translation and the reference translations. Higher BLEU scores indicate better correspondence between the machine-generated and human-generated translations. BERTScore is a metric used to evaluate the quality of machine-generated text by measuring the similarity of token embeddings produced by BERT (Bidirectional Encoder Representations from Transformers) between the generated text and reference text. MoverScore is a metric that quantifies the dissimilarity between the distributions of word embeddings from machine-generated text and reference text, emphasizing semantic similarity over exact token overlap. We also introduced HBKI, a composite metric summarizing these approaches. We tested five models —GPT-3, Llama-2, Gemini 1.5 Pro, Solar 10.7B, and Mixtral-8x7b. Our software pipeline, designed and implemented using Object-Oriented Programming principles, allows users to customize the selection and extraction of features for topics of interest in their own research. Our results show that MoverScore delivered the most precise evaluation of the LLM's outputs, while Mixtral-8x7b achieved the best overall performance in extracting metadata from the databases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

REopt Federal User Support Session Two

This presentation is for FEMP's second user support session for federal REopt users. These sessions cover topics such as: overviews of REopt capabilities, hands-on REopt trainings and demonstrations, discussion and feedback about the tool and user support, federal REopt case studies and success stories, and links to REopt resources. This particular session covers discussion about federal onsite energy projects and challenges, using REopt to evaluate air-source and geothermal heat pumps, a federal success story about using REopt for heat pump analysis, a summary of available resources, and open question and answer session.

14 SOLAR ENERGY↗
DOE OSTI2022

South Texas Industrial Assessment Center (Final Report)

The South Texas Industrial Assessment Center (ST-IAC) provides small to mid-size manufacturing companies and water treatment plants in the Rio Grande Valley of Texas, free energy assessments to help them reduce costs and stay competitive for sustainable development. The ST-IAC operates within the University of Texas Rio Grande Valley (UTRGV), and is the largest Hispanic-serving IAC in the U.S. Created in 2016, the ST-IAC, situated in the most economically disadvantaged region in the country, has been successful in training students and assessing local industries served by a predominantly Hispanic population. UTRGV, now the second largest Hispanic Serving Institution (HSI) of higher education in the U.S., has a student population of 32,000, of which 90% is Hispanic. While Covid-19 had a negative impact to our program during Budget Periods (BP) 4 and 5, the center still managed to provide opportunities for individuals, manufacturing and water industries in the local region. The program developed an energy engineering program in the region and further advanced national priorities. Those include resilience and sustainability of operations by implementing energy efficiency processes, renewable energy sources, decarbonization, battery storage, and cybersecurity in south Texas.

14 SOLAR ENERGY↗
DOE OSTI2021

Controlling distributed energy resources via deep reinforcement learning for load flexibility and energy efficiency

Behind-the-meter distributed energy resources (DERs), including building solar photovoltaic (PV) technology and electric battery storage, are increasingly being considered as solutions to support carbon reduction goals and increase grid reliability and resiliency. However, dynamic control of these resources in concert with traditional building loads, to effect efficiency and demand flexibility, is not yet commonplace in commercial control products. Traditional rule-based control algorithms do not offer integrated closed-loop control to optimize across systems, and most often, PV and battery systems are operated for energy arbitrage and demand charge management, and not for the provision of grid services. More advanced control approaches, such as MPC control have not been widely adopted in industry because they require significant expertise to develop and deploy. Recent advances in deep reinforcement learning (DRL) offer a promising option to optimize the operation of DER systems and building loads with reduced setup effort. However, there are limited studies that evaluate the efficacy of these methods to control multiple building subsystems simultaneously. Additionally, most of the research has been conducted in simulated environments as opposed to real buildings. This paper proposes a DRL approach that uses a deep deterministic policy gradient algorithm for integrated control of HVAC and electric battery storage systems in the presence of on-site PV generation. The DRL algorithm, trained on synthetic data, was deployed in a physical test building and evaluated against a baseline that uses the current best-in-class rule-based control strategies. Performance in delivering energy efficiency, load shift, and load shed was tested using price-based signals. The results showed that the DRL-based controller can produce cost savings of up to 39.6% as compared to the baseline controller, while maintaining similar thermal comfort in the building. The project team has also integrated the simulation components developed during this work as an OpenAIGym environment and made it publicly available so that prospective DRL researchers can leverage this environment to evaluate alternate DRL algorithms.

24 POWER TRANSMISSION AND DISTRIBUTION↗