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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

All-optical reconfiguration of single silicon-vacancy centers in diamond for non-volatile memories

Strain engineering is vital for tuning the optical and spin properties of solid-state color centers, enhancing spin coherence and compensating emission wavelength shift. Here, we develop an all-optical approach to directly modify the local strain of color centers at the nanoscale by migrating the nearby defect. High-power pulsed optical irradiation triggers defect migration, which subsequently leads to the redistribution of the local crystal lattice of the host material. This redistribution alters the strain experienced by nearby color centers. Using silicon-vacancy centers in diamond, we validate this method and demonstrate a ground state splitting enhancement of up to 1.8 THz. Unlike conventional methods, our approach requires no external fields or nanostructure modifications, enabling non-volatile strain control and optical memory functionality across wide temperature ranges. Its local, permanent nature offers a scalable path for enhancing spin coherence in large-scale quantum systems and has potential applications in photonic machine learning.

Nanoscale devices↗
DOE OSTI2023

Grooved electrodes for high-power-density fuel cells

Proton exchange membrane fuel cells (PEMFCs) are leading candidates to decarbonize the transport sector, but widespread deployment will require improvements in lifetime, fuel economy and cost. Here we present the grooved electrode, an alternative electrode structure that enhances PEMFC performance and durability by coupling high ionomer (ion-conducting binder) content for improved H + transport with grooves for rapid O 2 transport. Grooved electrodes provide up to 50% higher performance than state-of-the-art conventional electrodes under standard operating conditions. Fuel cell diagnostics combined with multiphysics modelling demonstrate that grooved electrodes provide facile O 2 transport despite their high ionomer content, enabling improved reaction rate uniformity. Grooved electrodes also provide improved durability, with less performance loss after carbon corrosion compared with baseline electrodes. Machine learning analysis demonstrates the potential to further optimize grooved structures for next-generation PEMFCs with enhanced performance and durability, enabling smaller and cheaper fuel cell stacks with higher fuel efficiency.

25 ENERGY STORAGE↗
DOE OSTI2024

Fertilizer management for global ammonia emission reduction

Crop production is a large source of atmospheric ammonia (NH 3 ), which poses risks to air quality, human health and ecosystems. However, estimating global NH 3 emissions from croplands is subject to uncertainties because of data limitations, thereby limiting the accurate identification of mitigation options and efficacy. In this report we develop a machine learning model for generating crop-specific and spatially explicit NH 3 emission factors globally (5-arcmin resolution) based on a compiled dataset of field observations. We show that global NH 3 emissions from rice, wheat and maize fields in 2018 were 4.3 ± 1.0 Tg N yr -1 , lower than previous estimates that did not fully consider fertilizer management practices. Furthermore, spatially optimizing fertilizer management, as guided by the machine learning model, has the potential to reduce the NH3 emissions by about 38% (1.6 ± 0.4 Tg N yr -1 ) without altering total fertilizer nitrogen inputs. Specifically, we estimate potential NH3 emissions reductions of 47% (44–56%) for rice, 27% (24–28%) for maize and 26% (20–28%) for wheat cultivation, respectively. Under future climate change scenarios, we estimate that NH3 emissions could increase by 4.0 ± 2.7% under SSP1–2.6 and 5.5 ± 5.7% under SSP5–8.5 by 2030–2060. However, targeted fertilizer management has the potential to mitigate these increases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Sparsified time-dependent Fourier neural operators for fusion simulations

This paper presents a sparsified Fourier neural operator for coupled time-dependent partial differential equations (ST-FNO) as an efficient machine learning surrogate for fluid and particle-based fusion codes such as NIMROD (Non-Ideal Magnetohydrodynamics with Rotation - Open Discussion) and GTC (Gyrokinetic Toroidal Code). ST-FNO leverages the structures in the governing equations and utilizes neural operators to represent Green's function-like numerical operators in the corresponding numerical solvers. Once trained, ST-FNO can rapidly and accurately predict dynamics in fusion devices compared with first-principle numerical algorithms. In general, ST-FNO represents an efficient and accurate machine learning surrogate for numerical simulators for multi-variable nonlinear time-dependent partial differential equations, with the proposed architectures and loss functions. The efficacy of ST-FNO has been demonstrated using quiescent H-mode simulation data from NIMROD and kink-mode simulation data from GTC. The ST-FNO H-mode results show orders of magnitude reduction in memory and central processing unit usage in comparison with the numerical solvers in NIMROD when computing fields over a selected poloidal plane. The ST-FNO kink-mode results achieve a factor of 2 reduction in the number of parameters compared to baseline FNO models without accuracy loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Predicting Atomistic Transitions with Transformers

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accelerating the rate of discovery: toward high-repetition-rate HED science

As high-intensity short-pulse lasers that can operate at high-repetition-rate (HRR) (>10 H z ) come online around the world, the high energy density (HED) science they enable will experience a radical paradigm shift. The >10 3 increase in shot rate over today's shot-per-hour drivers translates into dramatically faster data acquisition, more experiments, and the ability to exploit machine learning, and thus the potential to significantly accelerate the advancement of HED science. A wide range of HED experiments, from opacity investigations to secondary source generation to plasma nuclear physics, will benefit from the increased statistics, precision, and exploration of phase space. Besides increasing the rate at which scientific experiments can be performed, HRR also allows for the rapid delivery of optimal experiments supported by simulations and modeling augmented by close coupling to empirical data. To fully realize such an HRR framework, numerous subsystems must be developed and brought together, including feedback laser control loops, high-throughput targetry and diagnostics, cognitive simulation, enhanced HED codes, and advanced data analytics. This paper describes the vision for an integrated HRR laser experimental HED system and outlines some of the major considerations and challenges for realizing it.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

FINETUNA: fine-tuning accelerated molecular simulations

Abstract Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomistic systems. However, simulation techniques based on first principles, such as density functional theory (DFT), are limited in their practical use due to their high computational expense. Machine learning approaches have the potential to approximate DFT in a computationally efficient manner, which could dramatically increase the impact of computational simulations on real-world problems. However, they are limited by their accuracy and the cost of generating labeled data. Here, we present an online active learning framework for accelerating the simulation of atomic systems efficiently and accurately by incorporating prior physical information learned by large-scale pre-trained graph neural network models from the Open Catalyst Project. Accelerating these simulations enables useful data to be generated more cheaply, allowing better models to be trained and more atomistic systems to be screened. We also present a method of comparing local optimization techniques on the basis of both their speed and accuracy. Experiments on 30 benchmark adsorbate-catalyst systems show that our method of transfer learning to incorporate prior information from pre-trained models accelerates simulations by reducing the number of DFT calculations by 91%, while meeting an accuracy threshold of 0.02 eV 93% of the time. Finally, we demonstrate a technique for leveraging the interactive functionality built in to Vienna ab initio Simulation Package (VASP) to efficiently compute single point calculations within our online active learning framework without the significant startup costs. This allows VASP to work in tandem with our framework while requiring 75% fewer self-consistent cycles than conventional single point calculations. The online active learning implementation, and examples using the VASP interactive code, are available in the open source FINETUNA package on Github.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multiple Lattice Instabilities and Complex Ground State in Cs 2 Ag Bi Br 6

Metal-halide perovskites (MHPs) are attracting considerable interest for optoelectronic applications, with Cs 2 Ag Bi Br 6 one of the main contenders among lead-free systems. Cs 2 Ag Bi Br 6 crystallizes in a nominally double-perovskite structure, but exhibits a soft lattice with large atomic fluctuations characteristic of MHPs. While crucial to understand electron-phonon and phonon-phonon couplings, the spatiotemporal correlations of these fluctuations remain largely unknown. Here, we reveal these correlations using comprehensive neutron and x-ray scattering measurements on Cs 2 Ag Bi Br 6 single crystals, complemented with first-principles simulations augmented with machine-learned neural-network potentials. We report the discovery of an unexpected complex modulated ground-state structure containing several hundred atoms, arising from a soft-phonon instability of the low-temperature tetragonal phase. Further, our experiments and simulations both reveal extensive correlated two-dimensional fluctuations of Br octahedra at finite temperature, arising from soft optic phonons that are strongly broadened by anhamonicity, reflecting very shallow potential wells. These results provide new insights into the atomic structure and fluctuations in MHPs, critical to understand and control their thermal and optoelectronic properties. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Materials characterization: Can artificial intelligence be used to address reproducibility challenges?

Material characterization techniques are widely used to characterize the physical and chemical properties of materials at the nanoscale and, thus, play central roles in material scientific discoveries. However, the large and complex datasets generated by these techniques often require significant human effort to interpret and extract meaningful physicochemical insights. Artificial intelligence (AI) techniques such as machine learning (ML) have the potential to improve the efficiency and accuracy of surface analysis by automating data analysis and interpretation. In this perspective paper, we review the current role of AI in surface analysis and discuss its future potential to accelerate discoveries in surface science, materials science, and interface science. We highlight several applications where AI has already been used to analyze surface analysis data, including the identification of crystal structures from XRD data, analysis of XPS spectra for surface composition, and the interpretation of TEM and SEM images for particle morphology and size. We also discuss the challenges and opportunities associated with the integration of AI into surface analysis workflows. These include the need for large and diverse datasets for training ML models, the importance of feature selection and representation, and the potential for ML to enable new insights and discoveries by identifying patterns and relationships in complex datasets. Most importantly, AI analyzed data must not just find the best mathematical description of the data, but it must find the most physical and chemically meaningful results. In addition, the need for reproducibility in scientific research has become increasingly important in recent years. The advancement of AI, including both conventional and the increasing popular deep learning, is showing promise in addressing those challenges by enabling the execution and verification of scientific progress. By training models on large experimental datasets and providing automated analysis and data interpretation, AI can help to ensure that scientific results are reproducible and reliable. Although integration of knowledge and AI models must be considered for the transparency and interpretability of models, the incorporation of AI into the data collection and processing workflow will significantly enhance the efficiency and accuracy of various surface analysis techniques and deepen our understanding at an accelerated pace.

Materials Science↗
DOE OSTI2018

Machine learning reveals cyclic changes in seismic source spectra in Geysers geothermal field

The earthquake rupture process comprises complex interactions of stress, fracture, and frictional properties. New machine learning methods demonstrate great potential to reveal patterns in time-dependent spectral properties of seismic signals and enable identification of changes in faulting processes. Clustering of 46,000 earthquakes of 0.3 < ML < 1.5 from the Geysers geothermal field (CA) yields groupings that have no reservoir-scale spatial patterns but clear temporal patterns. Events with similar spectral properties repeat on annual cycles within each cluster and track changes in the water injection rates into the Geysers reservoir, indicating that changes in acoustic properties and faulting processes accompany changes in thermomechanical state. The methods open new means to identify and characterize subtle changes in seismic source properties, with applications to tectonic and geothermal seismicity.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Provably efficient machine learning for quantum many-body problems

Classical machine learning (ML) provides a potentially powerful approach to solving challenging quantum many-body problems in physics and chemistry. However, the advantages of ML over traditional methods have not been firmly established. In this work, we prove that classical ML algorithms can efficiently predict ground-state properties of gapped Hamiltonians after learning from other Hamiltonians in the same quantum phase of matter. By contrast, under a widely accepted conjecture, classical algorithms that do not learn from data cannot achieve the same guarantee. We also prove that classical ML algorithms can efficiently classify a wide range of quantum phases. Extensive numerical experiments corroborate our theoretical results in a variety of scenarios, including Rydberg atom systems, two-dimensional random Heisenberg models, symmetry-protected topological phases, and topologically ordered phases.

Science & Technology - Other Topics↗
DOE OSTI2023

Active Learning Framework

Machine learning (ML) of interatomic potentials show great promise to accelerate scientific simulation, e.g., by emulating expensive computations at a high accuracy but much reduced computational cost. Training datasets are calculated from computationally expensive ab initio quantum mechanics methods, density functional theory (DFT). Trained on this data, an ML model can be very successful in predicting energy and forces for new atomic configurations. A critical factor is the quality and diversity of the training dataset. Thus, a highly automated approach to dataset construction based on active learning framework is designed suitable for material physics. The active learning scheme begins with fully randomized atomic configurations. Then, many Molecular Dynamics (MD) trajectories are simulated using current ML potentials, where each MD trajectory is initialized to a random disordered configuration. The temperature is varied in order to diversify the sampled configuration during these simulations. The variance of predictions for eight neural networks within an ensemble is analyzed to determine whether the model is operating as expected. This helps in determining whether collecting more data would be helpful to the model by checking the ensemble variance is greater than the threshold. In this case, the MD trajectory is terminated and the final atomic configuration is placed on a queue (SQL database) for DFT calculations and added to training dataset. Periodically, ML model is retrained to the updated training model. This Active Learning loop is iterated until the cost of MD simulations becomes prohibitively expensive. The MD simulations will hopefully be sufficiently robust to support nucleation after many active learning iterations. In this sense, active learning scheme must automatically discover the important low energy and nonequilibrium physics.

Nebgen, Benjamin↗
DOE OSTI2019

Process Image Analysis using Big Data, Machine Learning, and Computer Vision

Within the DOE complex, 3013 canisters are used to store Pu-bearing waste. Wall penetration due to corrosion, specifically stress corrosion cracking, is considered to be the most likely cause of failure over the 50-year lifetime of the canisters. This project has 2 objectives: The first is the development of machine learning algorithms to identify the presence of corrosion from a very large set of images generated by laser confocal microscope scanning of 3013 canister used to store Pu oxides. This portion of the LDRD constitutes image analysis of a metal surface for the presence of corrosion. The image processing algorithms developed for this project will provide a suitable basis for analysis of other types of corrosion data, which can be produced in vast quantities using modern devices. The second component of the LDRD consists of the development of machine learning algorithms that obtain molecular mechanics force-fields from ab-initio Density Functional Theory (DFT) calculations for corrosive attack by chlorides on 304L or 316L stainless steel. The goal of this latter component is to determine means for mitigating corrosion on a fundamental level, including coatings, welding methods, metal composition, etc. Force-field modeling is necessary for this endeavor because the incipience and progression of corrosion is the governed by molecular structures, grain boundaries, dislocations and surface structures represented by large numbers of atoms. Although DFT calculations are extremely adept at describing molecular scale processes, they are computationally expensive making them ill-suited for calculations of more than several hundred atoms, especially for the repeated applications inherent in material design. Fortunately, force-field methods provide an avenue for viable molecular-scale calculations involving the numbers of atoms involved in corrosion processes. The accuracy of the force-field calculations depends strongly on the accuracy of the force-field model, which is extremely difficult and time-consuming to derive from either data or ab-initio calculations. The use of machine learning algorithms has the potential to make the calculation of force-fields much more efficient but has not been explored significantly for corrosion processes. If shown to be viable, the technique would have wide -ranging impact on design of corrosion resistant materials and on the mitigation of corrosion in existing process systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Neural Network Interatomic Potentials

In this project, we investigate the use of neural networks for the prediction of molecular properties, namely the interatomic potential. We use the machine learning package Tensorflow to build a variety of neural networks and compare performance with a popular Fortran package - Atomic Energy Networks (aenet). There are two primary goals for this work: 1) use the wide availability of different optimization techniques in Tensorflow to outperform aenet and 2) use new descriptors that can outperform Behler descriptors.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Fission with Exotic Nuclei (Abbreviated Report)

Nuclear fission is a key mechanism involved in the synthesis of heavy elements in the Cosmos and is the primary explanation for the stability of superheavy elements. Nevertheless, our knowledge of fission remains extremely fragmented. Most experiments have been conducted only on a tiny number of stable actinide nuclei and are often incomplete, leading to gaps in our basic understanding of the process. For many radioactive isotopes, basic fission data such as the charge or mass distribution of the fragments is unknown. These gaps cannot always be filled by simulation alone. Common fission models contain too many free parameters and lack predictive power. In contrast, the fundamental theory of fission under development at LLNL is much more predictive, but its current computational cost is too high to be used extensively for data evaluations. A unique window of opportunity to resolve these limitations has recently opened: the U.S. nuclear science community is ramping up major experimental programs at the Facility for Rare Isotope Beams (FRIB, the DOE flagship facility in low-energy nuclear science), and techniques from machine learning have shown great potential to simplify the use of a fundamental, quantum-mechanical theory of fission. This project has two components. On the experimental side, we acquired and deployed at the HIGS facility a new dual Frisch-Grid ionization chamber to measure correlated fragment-mass, kinetic energy, and angular distributions of fission fragments from induced fission. This new device was used to perform measurements of charge, mass and total kinetic energy of fission fragments in the photofission of 238 U and eight gamma-ray beam energies between 6.2 and 13 MeV, which allowed extracting high-precision independent yields for this reaction. The device was also used to perform measurements of the same quantities in the neutron-induced fission of 234 U with monoenergetic beams of energy between 5 and 8 MeV. In parallel, we collaborated with a team at Commissariat à l’énergie atomique et aux énergies alternatives (CEA) to perform a series of measurements of fission yields in inverse kinematics for the two isotopes of 236 U and 240 Pu. The experiment took place at the Grand Accélérateur National d’Ions Lourds in France in June 2023. The deployment of the VAMOS spectrometer with a new array called PISTA allowed determining the excitation energy of the fissioning system within 1 Mega-electronvolts. The second component of the project involved using deep neural networks to build fast and reliable emulators of our current fission models. In an invited paper published in Frontier in Physics, we showed that autoencoders could successfully compress nuclear wavefunctions in nuclear density functional theory. We achieved a dimensionality reduction of the order of two orders of magnitude while keeping the error in the total energy to less than 0.01%. In a second paper submitted to Physical Review Letters in June 2023 with our collaborators at CEA, we showed that variational autoencoders can learn the collective degrees of freedom driving the fission process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Autoencoder Based Analysis of RF Parameters in the Fermilab Low Energy Linac

Machine learning (ML) has the potential for significant impact on the modeling, operation, and control of particle accelerators due to its ability to model nonlinear behavior, interpolate on complicated surfaces, and adapt to system changes over time. Anomaly detection in particular has been highlighted as an area where ML can significantly impact the operation of accelerators. These algorithms work by identifying subtle behaviors of key variables prior to negative events. Efforts to apply ML to anomaly detection have largely focused on subsystems such as RF cavities, superconducting magnets, and losses in rings. However, dedicated efforts to understand how to apply ML for anomaly detection in linear accelerators have been limited. In this paper the use of autoencoders is explored to identify anomalous behavior in measured data from the Fermilab low-energy linear accelerator.

Edelen, Jonathan P. (ORCID:0000000215180652)↗
DOE OSTI2023

Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects

We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [1]. We focus here on test cases of physical interest where the dynamics of the system is modelled by the Langevin equation and is simulated using the molecular dynamics software LAMMPS. In this work, the parareal algorithm uses a family of machine-learning spectral neighbor analysis potentials (SNAP) as fine, reference, potentials and embedded-atom method potentials (EAM) as coarse potentials. We consider a self-interstitial atom in a tungsten lattice and compute the average residence time of the system in metastable states. Our numerical results demonstrate significant computational gains using the adaptive parareal algorithm in comparison to a sequential integration of the Langevin dynamics. We also identify a large regime of numerical parameters for which statistical accuracy is reached without being a consequence of trajectorial accuracy.

36 MATERIALS SCIENCE↗
NASA NTRS2021

Large-Scale High-Resolution Coastal Mangrove Forests Mapping Across West Africa With Machine Learning Ensemble and Satellite Big Data

Coastal mangrove forests provide important ecosystem goods and services, including carbon sequestration, biodiversity conservation, and hazard mitigation. However, they are being destroyed at an alarming rate by human activities. To characterize mangrove forest changes, evaluate their impacts, and support relevant protection and restoration decision making, accurate and up-to-date mangrove extent mapping at large spatial scales is essential. Available large-scale mangrove extent data products use a single machine learning method commonly with 30 m Landsat imagery, and significant inconsistencies remain among these data products. With huge amounts of satellite data involved and the heterogeneity of land surface characteristics across large geographic areas, finding the most suitable method for large-scale high-resolution mangrove mapping is a challenge. The objective of this study is to evaluate the performance of a machine learning ensemble for mangrove forest mapping at 20 m spatial resolution across West Africa using Sentinel-2 (optical) and Sentinel-1 (radar) imagery. The machine learning ensemble integrates three commonly used machine learning methods in land cover and land use mapping, including Random Forest (RF), Gradient Boosting Machine (GBM), and Neural Network (NN). The cloud-based big geospatial data processing platform Google Earth Engine (GEE) was used for pre-processing Sentinel-2 and Sentinel-1 data. Extensive validation has demonstrated that the machine learning ensemble can generate mangrove extent maps at high accuracies for all study regions in West Africa (92%–99% Producer’s Accuracy, 98%–100% User’s Accuracy, 95%–99% Overall Accuracy). This is the first-time that mangrove extent has been mapped at a 20 m spatial resolution across West Africa. The machine learning ensemble has the potential to be applied to other regions of the world and is therefore capable of producing high-resolution mangrove extent maps at global scales periodically.

coastal environment↗