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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 289 records · Page 16

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DOE OSTI2025

Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications

Molecular Dynamics (MD) simulations are used to understand the effects of corrosion on metallic materials in salt brine. Reactive force fields in classical MD enable accurate modeling of bond formation and breakage in the aqueous medium and at the metal-electrolyte interface, while also facilitating dynamic partial charge equilibration. However, MD simulations are computationally intensive and unsuitable for modeling the long time scales characteristic of corrosive phenomena. To address this, we develop reduced-order machine learning models that provide accurate and efficient predictions of charge density in corrosive environments. Specifically, we use Long Short-Term Memory (LSTM) networks to forecast charge density evolution based on atomic environments represented by Smooth Overlap of Atomic Positions (SOAP) descriptors. A physics-informed loss function enforces charge neutrality and electronegativity equivalence. The atomic charges predicted by the deep learning model trained on this work were obtained two orders of magnitude faster than those from molecular dynamics (MD) simulations, with an error of less than 3% compared to the MD-obtained charges, even in extrapolative scenarios, while adhering to physical constraints. This demonstrates the excellent accuracy, computational efficiency, and validity of the developed model. Lastly, even though developed for corrosion, these protocols are formulated in a phenomenon-agnostic manner, allowing application to various variable-charge interatomic potentials and related fields.

Atomistic models↗

DOE OSTI2023

First estimation of high-resolution solar photovoltaic resource maps over China with Fengyun-4A satellite and machine learning

Fengyun-4A (FY-4A), which is the latest-generation Chinese geostationary meteorological satellite, measures solar reflection and thermal emission with high temporal, spatial, and spectral resolutions. It is expected to be highly beneficial for solar resource assessment and forecasting in China. This study is the first to estimate, using FY-4A and a random forest model, the global horizontal irradiance (GHI) at a 4-km–15-min spatio-temporal resolution over China, as a means to arrive at a solar photovoltaic (PV) resource map. In terms of GHI estimates, the root mean square error and mean bias error between hourly measured and retrieved values are 147.02 (35.2%), –5.64 W/m 2 (–1.4%), respectively, whereas the values of daily estimates are 29.20 (18.0%), –2.97 W/m 2 (–1.3%). The retrieval accuracy is found much better for instances with solar zenith angles smaller than 60°. Relatively larger errors are found at locations in the Sichuan Basin and northeastern China, which can be attributed to bright surfaces and/or strong cloud transients. With the retrieved irradiance, PV resource is derived through a physical model chain. The annual mean PV resource map suggests that, over most of the west areas, the annual mean effective irradiance exceeds 1700 kWh/m 2 , with the highest value found in Tibet (around 2000 kWh/m 2 per annum). Eastern China has an annual effective irradiance of only 1300–1500 kWh/m 2 . In conclusion, the region with poorest solar resource is the Sichuan Basin (less than 1100 kWh/m 2 per annum).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Enhancing high-fidelity neural network potentials through low-fidelity sampling

The efficacy of neural network potentials (NNPs) critically depends on the quality of the configurational datasets used for training. Prior research using empirical potentials has shown that well-selected liquid–solid transitional configurations of a metallic system can be translated to other metallic systems. This study demonstrates that such validated configurations can be relabeled using density functional theory (DFT) calculations, thereby enhancing the development of high-fidelity NNPs. Training strategies and sampling approaches are efficiently assessed using empirical potentials and subsequently relabeled via DFT in a highly parallelized fashion for high-fidelity NNP training. Our results reveal that relying solely on energy and force for NNP training is inadequate to prevent overfitting, highlighting the necessity of incorporating stress terms into the loss functions. To optimize training involving force and stress terms, we propose employing transfer learning to fine-tune the weights, ensuring that the potential surface is smooth for these quantities composed of energy derivatives. This approach markedly improves the accuracy of elastic constants derived from simulations in both empirical potential-based NNPs and relabeled DFT-based NNPs. Overall, this study offers significant insights into leveraging empirical potentials to expedite the development of reliable and robust NNPs at the DFT level.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Forecasting Solar Photovoltaic Power Production: A Comprehensive Review and Innovative Data-Driven Modeling Framework

The intermittent and stochastic nature of Renewable Energy Sources (RESs) necessitates accurate power production prediction for effective scheduling and grid management. This paper presents a comprehensive review conducted with reference to a pioneering, comprehensive, and data-driven framework proposed for solar Photovoltaic (PV) power generation prediction. The systematic and integrating framework comprises three main phases carried out by seven main comprehensive modules for addressing numerous practical difficulties of the prediction task: phase I handles the aspects related to data acquisition (module 1) and manipulation (module 2) in preparation for the development of the prediction scheme; phase II tackles the aspects associated with the development of the prediction model (module 3) and the assessment of its accuracy (module 4), including the quantification of the uncertainty (module 5); and phase III evolves towards enhancing the prediction accuracy by incorporating aspects of context change detection (module 6) and incremental learning when new data become available (module 7). This framework adeptly addresses all facets of solar PV power production prediction, bridging existing gaps and offering a comprehensive solution to inherent challenges. By seamlessly integrating these elements, our approach stands as a robust and versatile tool for enhancing the precision of solar PV power prediction in real-world applications.

14 SOLAR ENERGY↗

DOE OSTI2024

Comparing the interactions between particulate matter and cloud properties over two populated cities in Texas using WRF-Chem fine-resolution modeling

Accurate modeling of aerosol-cloud interactions is essential for reliable weather and air quality simulations, given their significant impact on precipitation patterns, cloud dynamics, and aerosol distributions. This study employed the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) to examine the impact of enhanced meteorological simulations, achieved through advanced microphysics parameterization supported by data assimilation techniques, on air quality across Texas on August 19 and 20, 2022. We tested four distinct configurations: (1) the Morrison two-moment bulk microphysics scheme, (2) Morrison's with observation nudging, (3) the Spectral Bin Microphysics (SBM), and (4) SBM with observation nudging. While the SBM scheme is known for its detailed representation of aerosol-cloud interactions, our focus was on how improvements in meteorological accuracy translate to more precise air quality simulations. Our findings demonstrated a progressive improvement in simulation accuracy, starting with the Morrison's scheme and further enhanced by adopting the SBM scheme, complemented by incorporating observation nudging. Specifically, the combination of the SBM scheme and the nudging substantially enhanced the model's ability to capture convective precipitation events, as shown by better alignment with NEXRAD radar reflectivity, with R increasing from –0.21 to 0.82, IOA from 0.10 to 0.87, and NMB decreasing from 99% to 34% in Houston. The enhanced meteorology translated into more accurate PM 2.5 concentration simulations, particularly through the more accurate representation of aerosol washout during precipitation events. In Houston, the SBM scheme with nudging improved the model's PM 2.5 simulations significantly, with NMB decreasing from –20% to 5% and IOA improving from 0.43 to 0.61. In San Antonio, improvements were also notable, with NMB improved from –27% to –22%, R increased from 0.48 to 0.82, and IOA increased from 0.66 to 0.86. Furthermore, our results underscore the crucial role of accurate meteorological simulations in refining our understanding of aerosol behaviors in relation to precipitation patterns, directly enhancing the reliability and effectiveness of air quality modeling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Impurity gas monitoring using ultrasonic sensing and neural networks: forward and inverse problems

Ultrasonic sensing is a non-invasive technique for monitoring impurity gas composition in various industrial applications where safety and regulatory compliance are crucial. In this study, ultrasonic sensing and neural networks were used to analyze impurity gases (i.e., air and argon) in helium. An experimental platform was established to acquire ultrasonic data. In the forward problem, an artificial neural network (ANN) model was used to forecast the response and time-of-flight (TOF) based on the excitation, and argon and air concentrations. The inverse problem was solved using a convolutional neural network (CNN) to predict the argon and air concentrations given the ultrasonic response and excitation. The results showed that the ANN accurately predicted the ultrasonic response and the change in TOF with concentration. As the air concentration was increased from 0 to 9.8%, the TOF sensitivity to detect argon decreased by 39.8% and 16.1% from ANN and sound speed theory, respectively. The CNN demonstrated high accuracy in predicting concentrations for inputs in the testing dataset. The application of the trained CNN indicated that it over-predicts air concentration while under-predicting the argon concentration. To improve accuracy, the predicted air and argon concentrations should be corrected by -0.992% and 1.027% bias, respectively.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Streamlining Ocean Dynamics Modeling with Fourier Neural Operators: A Multiobjective Hyperparameter and Architecture Optimization Approach

Training an effective deep learning model to learn ocean processes involves careful choices of various hyperparameters. We leverage DeepHyper’s advanced search algorithms for multiobjective optimization, streamlining the development of neural networks tailored for ocean modeling. The focus is on optimizing Fourier neural operators (FNOs), a data-driven model capable of simulating complex ocean behaviors. Selecting the correct model and tuning the hyperparameters are challenging tasks, requiring much effort to ensure model accuracy. DeepHyper allows efficient exploration of hyperparameters associated with data preprocessing, FNO architecture-related hyperparameters, and various model training strategies. We aim to obtain an optimal set of hyperparameters leading to the most performant model. Moreover, on top of the commonly used mean squared error for model training, we propose adopting the negative anomaly correlation coefficient as the additional loss term to improve model performance and investigate the potential trade-off between the two terms. The numerical experiments show that the optimal set of hyperparameters enhanced model performance in single timestepping forecasting and greatly exceeded the baseline configuration in the autoregressive rollout for long-horizon forecasting up to 30 days. Utilizing DeepHyper, we demonstrate an approach to enhance the use of FNO in ocean dynamics forecasting, offering a scalable solution with improved precision.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Model orthogonalization and Bayesian forecast mixing via principal component analysis

One can improve predictability in the unknown domain by combining forecasts of imperfect complex computational models using a Bayesian statistical machine learning framework. In many cases, however, the models used in the mixing process are similar. In addition to contaminating the model space, the existence of such similar, or even redundant, models during the multimodeling process can result in misinterpretation of results and deterioration of predictive performance. In this paper we describe a method based on the principal component analysis that eliminates model redundancy. We show that by adding model orthogonalization to the proposed Bayesian model combination framework, one can arrive at better prediction accuracy and reach excellent uncertainty quantification performance.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Predicting Power Outage During Extreme Weather with EAGLE-I and NWS Datasets

Extreme weather events, such as hurricanes, severe thunderstorms, and floods can significantly disrupt power grid systems, leading to electrical outages that result in inconvenience, economic losses, and life-threatening situations. There is a growing need for a robust and precise predictive model to forecast power outages, which will help prioritize emergency response before, during, and after extreme weather events. In this paper, we introduce machine-learning models that predict power outage risk at the state level during and after extreme weather events. We jointly utilized two publicly available datasets: the U.S. historical power outage data collected by the Environment for Analysis of Geo-Located Energy Information (EAGLE-I™) system, and the National Weather Service historical weather alert data sets. We highlight our initial result and discuss future work aimed at enhancing the model's robustness and accuracy for real-world applications.

Lee, Sangkeun (Matt)↗

DOE OSTI2020

SCOPE: Spectral cloud optical property estimation using real-time GOES-R longwave imagery

The output of ground-based, solar power generation systems is strongly dependent on cloud cover, which is the main contributor to solar power variability and uncertainty. Cloud optical properties are typically over-simplified in forecasting applications due to the lack of realtime, accurate estimates. In this work, we introduce a method, the Spectral Cloud Optical Property Estimation (SCOPE), for estimating cloud optical properties directly from high-resolution (5-min, 2 km) imagery from Geostationary Operational Environmental Satellite (GOES)-R, which is the newest generation of the GOES system. The SCOPE method couples a two-stream, spectrally resolved radiative model with the longwave GOES-R sensor output to simultaneously estimate the cloud optical depth, cloud top height, and cloud thickness during both day and night at 5-min intervals. The accuracy of SCOPE is evaluated using one year (2018) of downwelling longwave (DLW) radiation measurements from the Surface Radiation Budget Network, which consists of seven sites spread across climatically diverse regions of the contiguous United States. During daytime clear-sky periods, SCOPE predicts DLW within instrument uncertainty (10 W m -2 ) for four of the seven locations, with the remaining locations yielding errors of the order of 11.2, 17.7, and 20.2 W m -2 . For daytime cloudy-sky, daytime all-sky (clear or cloudy), and nighttime all-sky periods, SCOPE achieves root mean square error values of 23.0–34.5 W m -2 for all seven locations. These results, together with the low-latency of the method (1 s per sample), show that SCOPE provides a viable solution to real-time, accurate estimation of cloud optical properties for both day and night.

42 ENGINEERING↗

DOE OSTI2023

Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using Δ-Learning

Here we used machine learning (ML) to accurately predict eigenvalues of the hybrid HSE06 functional using eigenvalues computed by the less computationally expensive PBE functional and associated electronic features based on the k-point resolved atomic band character. The ML model was trained by using eigenvalues from only one k-point for each of the 168 compounds in the training set. The HSE06 eigenvalues across all k-points were then predicted for a separate set of 169 compounds with a mean absolute error (MAE) of 0.13 eV, representing a significant improvement over the error of PBE-computed eigenvalues relative to that of HSE06 (MAE = 0.96 eV). These accurately predicted eigenvalues result in remarkably accurate predictions for the band structures, projected density of states, and band gaps, even though the model was not explicitly trained on these other properties. Finally, we demonstrate that our ML model has a similar accuracy for both ternary and quaternary compounds well outside the initial training set and on systems with 112 and 160 atoms, demonstrating its potential to rapidly predict HSE06-quality electronic structures of complex materials that are practically unfeasible for HSE06.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A global daily soil moisture dataset derived from Chinese FengYun Microwave Radiation Imager (MWRI)(2010–2019)

Surface soil moisture (SSM) is an important variable in drought monitoring, floods predicting, weather forecasting, etc. and plays a critical role in water and heat exchanges between land and atmosphere. SSM products from L-band observations, such as the Soil Moisture Active Passive (SMAP) Mission, have proven to be optimal global estimations. Although X-band has a lower sensitivity to soil moisture than that of L-band, Chinese FengYun-3 series satellites (FY-3A/B/C/D) have provided sustainable and daily multiple SSM products from X-band since 2008. This research developed a new global SSM product (NNsm-FY) from FY-3B MWRI from 2010 to 2019, transferred high accuracy of SMAP L-band to FY-3B X-band. The NNsm-FY shows good agreement with in-situ observations and SMAP product and has a higher accuracy than that of official FY-3B product. With this new dataset, Chinese FY-3 satellites may play a larger role and provide opportunities of sustainable and longer-term soil moisture data record for hydrological study.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

A graph neural network (GNN) approach to basin-scale river network learning: the role of physics-based connectivity and data fusion

Abstract. Rivers and river habitats around the world are under sustained pressure from human activities and the changing global environment. Our ability to quantify and manage the river states in a timely manner is critical for protecting the public safety and natural resources. In recent years, vector-based river network models have enabled modeling of large river basins at increasingly fine resolutions, but are computationally demanding. This work presents a multistage, physics-guided, graph neural network (GNN) approach for basin-scale river network learning and streamflow forecasting. During training, we train a GNN model to approximate outputs of a high-resolution vector-based river network model; we then fine-tune the pretrained GNN model with streamflow observations. We further apply a graph-based, data-fusion step to correct prediction biases. The GNN-based framework is first demonstrated over a snow-dominated watershed in the western United States. A series of experiments are performed to test different training and imputation strategies. Results show that the trained GNN model can effectively serve as a surrogate of the process-based model with high accuracy, with median Kling–Gupta efficiency (KGE) greater than 0.97. Application of the graph-based data fusion further reduces mismatch between the GNN model and observations, with as much as 50 % KGE improvement over some cross-validation gages. To improve scalability, a graph-coarsening procedure is introduced and is demonstrated over a much larger basin. Results show that graph coarsening achieves comparable prediction skills at only a fraction of training cost, thus providing important insights into the degree of physical realism needed for developing large-scale GNN-based river network models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Deep Learning Image Segmentation for Atmospheric Rivers

Abstract The identification of atmospheric rivers (ARs) is crucial for weather and climate predictions as they are often associated with severe storm systems and extreme precipitation, which can cause large impacts on society. This study presents a deep learning model, termed ARDetect, for image segmentation of ARs using ERA5 data from 1960 to 2020 with labels obtained from the TempestExtremes tracking algorithm. ARDetect is a convolutional neural network (CNN)-based U-Net model, with its structure having been optimized using automatic hyperparameter tuning. Inputs to ARDetect were selected to be the integrated water vapor transport (IVT) and total column water (TCW) fields, as well as the AR mask from TempestExtremes from the previous time step to the one being considered. ARDetect achieved a mean intersection-over-union (mIoU) rate of 89.04% for ARs, indicating its high accuracy in identifying these weather patterns and a superior performance than most deep learning–based models for AR detection. In addition, ARDetect can be executed faster than the TempestExtremes method (seconds vs minutes) for the same period. This provides a significant benefit for online AR detection, especially for high-resolution global models. An ensemble of 10 models, each trained on the same dataset but having different starting weights, was used to further improve on the performance produced by ARDetect, thus demonstrating the importance of model diversity in improving performance. ARDetect provides an effective and fast deep learning–based model for researchers and weather forecasters to better detect and understand ARs, which have significant impacts on weather-related events such as floods and droughts.

Galea, Daniel↗

DOE OSTI2025

Dual‐Transformer Deep Learning Framework for Seasonal Forecasting of Great Lakes Water Levels

Abstract The Great Lakes of North America form one of the largest freshwater systems on Earth, and their lake‐wide average water levels (lake levels) can fluctuate by more than 0.5 m on a seasonal scale. These fluctuations pose substantial challenges for coastal resilience, flood risk management, and navigation planning. Accurate seasonal forecasting of lake levels using traditional mechanistic models is challenging due to the complex physical mechanisms and coupled hydroclimatic processes involved. Recently, deep learning has gained prominence in geoscience applications for its ability to recognize intricate patterns within multiphysical data sets. Here, we introduce a novel Dual‐Transformer deep learning framework, tested on the Great Lakes. This architecture integrates two modified Transformer models: the Prophet, which predicts underlying trends, and the Critic, which refines the Prophet's predictions. The final lake level prediction is derived by weighting the outputs of both models through a multi‐layer perceptron, jointly trained with the Prophet and Critic to enhance overall accuracy. Our results demonstrate that the innovative learning framework achieves the highest prediction accuracy compared to established deep learning models when using identical input features. It attains a root mean square error of 4–7 cm in predicting lake levels up to 6 months in advance across the lakes. Additionally, the Dual‐Transformer model runs six orders of magnitude faster than conventional mechanistic models, producing results in less than one second on a typical personal computer. These findings suggest that our deep learning framework has strong potential to advance lake level prediction and carries important implications for water management and disaster mitigation, thereby enhancing the quality of life in coastal regions.

Chen, Yi [Great Lakes Research Center Michigan Tec↗

DOE OSTI2024

Deep-Learning-derived Boundary Layer Height from Meteorological Data over the SGP, GOAMAZON, CACTI

The planetary boundary-layer (PBL) height (PBLH) is an important parameter for various meteorological and climate studies. This study presents a multi-structure deep neural network (DNN) model, designed to estimate PBLH by integrating morning temperature profiles with surface meteorological observations. The DNN model is developed by leveraging a rich data set of PBLH derived from long-standing radiosonde records and augmented with high-resolution micropulse lidar and Doppler lidar observations. We access the performance of the DNN with an ensemble of 10 members, each featuring distinct hidden layer structures, which collectively yield a robust 27-year PBLH data set over the Southern Great Plains from 1994 to 2020. The influence of various meteorological factors on PBLH is rigorously analyzed through the importance test. Moreover, the DNN model's accuracy is evaluated against radiosonde observations and juxtaposed with conventional remote-sensing methodologies, including Doppler lidar, ceilometer, Raman lidar, and micropulse lidar. The DNN model exhibits reliable performance across diverse conditions and demonstrates lower biases relative to remote-sensing methods. In addition, the DNN model, originally trained over a plain region, demonstrates remarkable adaptability when applied to the heterogeneous terrains and climates encountered during the GoAmazon (tropical rainforest) and CACTI (middle-latitude mountain) campaigns. These findings demonstrate the effectiveness of deep learning models in estimating PBLH, enhancing our understanding of boundary-layer dynamics with implications for enhancing the representation of PBL in weather forecasting and climate modeling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Towards real-time monitoring: data assimilated time-lapse full waveform inversion for seismic velocity and uncertainty estimation

SUMMARY Rapid development of time-lapse seismic monitoring instrumentations has made it possible to collect dense time-lapse data for tomographically retrieving time-lapse (even continuous) images of subsurface changes. While traditional time-lapse full waveform inversion (TLFWI) algorithms are designed for sparse time-lapse surveys, they lack of effective temporal constraint on time-lapse data, and, more importantly, lack of the uncertainty estimation of the TLFWI results that is critical for further interpretation. Here, we propose a new data assimilation TLFWI method, using hierarchical matrix powered extended Kalman filter (HiEKF) to quantify the image uncertainty. Compared to existing Kalman filter algorithms, HiEKF allows to store and update a data-sparse representation of the cross-covariance matrices and propagate model errors without expensive operations involving covariance matrices. Hence, HiEKF is computationally efficient and applicable to 3-D TLFWI problems. Then, we reformulate TLFWI in the framework of HiEKF (termed hereafter as TLFWI-HiEKF) to predict time-lapse images of subsurface spatiotemporal velocity changes and simultaneously quantify the uncertainty of the inverted velocity changes over time. We demonstrate the validity and applicability of TLFWI–HiEKF with two realistic CO2 monitoring models derived from Frio-II and Cranfield CO2 injection sites, respectively. In both 2-D and 3-D examples, the inverted high-resolution time-lapse velocity results clearly reveal a continuous velocity reduction due to the injection of CO2. Moreover, the accuracy of the model is increasing over time by assimilating more time-lapse data while the standard deviation is decreasing over lapsed time. We expect TLFWI-HiEKF to be equipped with real-time seismic monitoring systems for continuously imaging the distribution of subsurface gas and fluids in the future large-scale CO2 sequestration experiments and reservoir management.

58 GEOSCIENCES↗

DOE OSTI2022

Harmonic Modeling, Data Generation and Analysis of Power Electronics-Interfaced Residential Loads

The share of electronics-based residential load is expected to rise as devices such as variable frequency drives (VFDs), electric vehicle chargers, and inverter-based distributed energy resources (DERs), e.g., photovoltaic (PV) systems become more common. These loads may introduce significant harmonics into power networks that need to be closely studied in order to perform accurate load modeling and forecasting. However, it can be difficult to obtain harmonic-rich voltage and current data - necessary for identifying accurate load models - for residential electrical loads. Recognizing this need, we identify and model a set of electronics-based end-use loads and DERs in an electromagnetic transients program (EMTP) tool for a residence with a single- phase split-phase supply. Further, a procedure is developed to model harmonic interactions between end-use loads connected to the same non-ideal supply voltage in a residential setting. Finally, a harmonic-rich dataset produced via the proposed procedure is utilized to identify frequency coupling matrix (FCM) based load model. Numerical results demonstrate the accuracy of the model, and explore model identifiability with limited data points.

harmonics, power quality, load modeling↗