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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Unlocking Solutions: Innovative Approaches to Identifying and Mitigating the Environmental Impacts of Undocumented Orphan Wells in the United States

In the United States, hundreds of thousands of undocumented orphan wells have been abandoned, leaving the burden of managing environmental hazards to governmental agencies or the public. These wells, a result of over a century of fossil fuel extraction without adequate regulation, lack basic information like location and depth, emit greenhouse gases, and leak toxic substances into groundwater. For most of these wells, basic information such as well location and depth is unknown or unverified. Addressing this issue necessitates innovative and interdisciplinary approaches for locating, characterizing, and mitigating their environmental impacts. Our survey of the United States revealed the need for tools to identify well locations and assess conditions, prompting the development of technologies including machine learning to automatically extract information from old records (95%+ accuracy), remote sensing technologies like aero-magnetometers to find buried wells, and cost-effective methods for estimating methane emissions. Notably, fixed-wing drones equipped with magnetometers have emerged as cost-effective and efficient for discovering unknown wells, offering advantages over helicopters and quadcopters. Efforts also involved leveraging local knowledge through outreach to state and tribal governments as well as citizen science initiatives. These initiatives aim to significantly contribute to environmental sustainability by reducing greenhouse gases and improving air and water quality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Use of Sensors and Machine Learning for Signal Discovery in a Solvent Extraction Process

Reprocessing is an important step in the nuclear fuel cycle where usable nuclear materials are extracted from used fuel for recycling. The separation of materials for reuse simultaneously reduces not only the volume of nuclear waste, but its decay time to radioactivity levels similar to that of the originating uranium ore. As part of an initiative to steward research, development, and innovation into the nuclear fuel cycle, Idaho National Laboratory is designing and constructing a solvent extraction testbed named Beartooth. This testbed will allow researchers to refine separation processes, test innovative extraction processes, and give early career scientists opportunities to gain skills in performing separations chemistry utilizing centrifugal contactors. In addition, the Beartooth testbed is being uniquely designed to enable novel technologies including machine learning capabilities for the characterization of chemical process operations in near real-time. To aid in the design of Beartooth, a team of researchers are installing a variety of atypical sensors into a system of contactors for signal discovery. The team will implement machine learning methods on acquired sensor data to extract signal features. The goal is to provide a process operator with a deeper understanding of the chemical process and equipment usage. This work will summarize sensors utilized and preliminary results from an infrared camera.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2018

Enriching the Twitter Stream Increasing Data Mining Yield and Quality Using Machine Learning

Social media data streams are important sources of real-time and historical global information for science applications. At the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), we are exploring the Twitter data stream for its potential in augmenting the validation program of NASA Earth science missions, specifically the Global Precipitation Measurement (GPM) mission. We have implemented a tweet processing infrastructure that outputs classified precipitation tweets. Inputs are "passive" tweets, along with a smaller number of tweets from "active" participants, i.e., those knowingly contributing to our effort. The "active" tweets, presumably of higher quality, enrich the Twitter stream. "Active" sources include data scraped from other social media (e.g., public Facebook posts) and data from existing crowdsourcing programs (e.g., mPING reports). In addition, there is likely relevant precipitation information in images and documents that are the end points of links often included in tweets. Information derived from these "active" sources could then be tweeted into the Twitter stream, thus enriching its quality. The objective of our current work is to mine these tweet­ linked images and documents, using neural networks, to increase the information content and quality related to precipitation. For images, we classified them as either precipitation-related or not. For training and validation, we used images obtained via the Google custom search API. We created two models: (1) by training a simple Convolutional Neural Network and (2) by using transfer learning principles to adapt a pre-trained object recognition model. For documents, both those linked to tweets and the tweet contents, we trained Hierarchical Attention Networks to determine precipitation occurrence, type, and intensity. For training and validation, we used a keyword-filtered tweet data set labelled with ground truth data from Dark Sky (an API to retrieve weather-related labels) and the National Severe Storms Laboratory's Multi­ Radar/Multi-Sensor (MRMS) system. Our results demonstrated the efficacy of our machine learning approaches for enriching the Twitter stream, to derive information potentially useful for validation of earth science satellite data.

Albayrak, Arif↗
DOE OSTI2023

Plug & play directed evolution of proteins with gradient-based discrete MCMC

Abstract A long-standing goal of machine-learning-based protein engineering is to accelerate the discovery of novel mutations that improve the function of a known protein. We introduce a sampling framework for evolving proteins in silico that supports mixing and matching a variety of unsupervised models, such as protein language models, and supervised models that predict protein function from sequence. By composing these models, we aim to improve our ability to evaluate unseen mutations and constrain search to regions of sequence space likely to contain functional proteins. Our framework achieves this without any model fine-tuning or re-training by constructing a product of experts distribution directly in discrete protein space. Instead of resorting to brute force search or random sampling, which is typical of classic directed evolution, we introduce a fast Markov chain Monte Carlo sampler that uses gradients to propose promising mutations. We conduct in silico directed evolution experiments on wide fitness landscapes and across a range of different pre-trained unsupervised models, including a 650 M parameter protein language model. Our results demonstrate an ability to efficiently discover variants with high evolutionary likelihood as well as estimated activity multiple mutations away from a wild type protein, suggesting our sampler provides a practical and effective new paradigm for machine-learning-based protein engineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Machine Learning-Enabled Correlation and Modeling of Multimodal Response of Thin Film to Environment on Macro and Nanoscale Using “Lab-on-a-Crystal”

To close the feedback loop between artificial intellegence-controlled materials synthesis and characterization, material functionality must be rapidly tested. A platform for high-throughput multifunctional materials characterization is developed using a quartz crystal microbalance with auxiliary in-plane electrodes and a custom gas/vapor flow cell, enabling simultaneous scanning probe microscopy and electrical, optical, gravimetric, and viscoelastic characterization on the same film under controlled environment. The lab-on-a-crystal in situ multifunctional output allows direct correlations between the gravimetric/viscoelastic, electrical, and optical responses of polymer film in response to environment. Finally, when multiple film properties are used to augment the training set for machine learning regression, prediction of material response to the environment improves by a factor of 13 when <5% of the total dataset is used for model training.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mapping Glacier Basal Sliding Applying Machine Learning

During the RESOLVE project (“High-resolution imaging in subsurface geophysics: development of a multi-instrument platform for interdisciplinary research”), continuous surface displacement and seismic array observations were obtained on Glacier d’Argentière in the French Alps for 35 days in May 2018. The data set is used to perform a detailed study of targeted processes within the highly dynamic cryospheric environment. In particular, the physical processes controlling glacial basal motion are poorly understood and remain challenging to observe directly. Especially in the Alpine region for temperate based glaciers where the ice rapidly responds to changing climatic conditions and thus, processes are strongly intermittent in time and heterogeneous in space. Spatially dense seismic and Global Positioning System (GPS) measurements are analyzed applying machine learning to gain insight into the processes controlling glacial motions of Glacier d’Argentière. Using multiple bandpass-filtered copies of the continuous seismic waveforms, we compute energy-based features, develop a matched field beamforming catalog and include meteorological observations. Features describing the data are analyzed with a gradient boosting decision tree model to directly estimate the GPS displacements from the seismic noise. We posit that features of the seismic noise provide direct access to the dominant parameters that drive displacement on the highly variable and unsteady surface of the glacier. The machine learning model infers daily fluctuations and longer term trends. The results show on-ice displacement rates are strongly modulated by activity at the base of the glacier. The techniques presented provide a new approach to study glacial basal sliding and discover its full complexity.

58 GEOSCIENCES↗
DOE OSTI2023

Decentralized digital twins of complex dynamical systems

Abstract In this article, we introduce a decentralized digital twin (DDT) modeling framework and its potential applications in computational science and engineering. The DDT methodology is based on the idea of federated learning, a subfield of machine learning that promotes knowledge exchange without disclosing actual data. Clients can learn an aggregated model cooperatively using this method while maintaining complete client-specific training data. We use a variety of dynamical systems, which are frequently used as prototypes for simulating complex transport processes in spatiotemporal systems, to show the viability of the DDT framework. Our findings suggest that constructing highly accurate decentralized digital twins in complex nonlinear spatiotemporal systems may be made possible by federated machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quality Control of Additively Manufactured Metallic Structures with Machine Learning of Thermography Images

Additive manufacturing (AM) of high-strength metals is currently based on the laser powder bed fusion (LPBF) process, which can introduce internal material flaws, such as pores and anisotropy. Quality control (QC) requires nondestructive evaluation of actual AM structures. Flash thermography is a potentially promising QC technique because it is scalable to arbitrary structure size. However, the detection sensitivity of this method is limited by noise. We investigate separation of signal from noise in thermography images using several machine learning (ML) methods, including new spatial–temporal blind source separation and spatial–temporal sparse dictionary learning methods. Performance of the ML methods is benchmarked using thermography data obtained from imaging stainless steel 316L and Inconel 718 specimens produced by the LPBF method with imprinted calibrated porosity defects. The ML methods are ranked by F-score and execution runtime. Finally, the ML methods with higher accuracy require a longer runtime. However, this runtime is sufficiently short to perform QC within a realistic time frame.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multi-Omics integration can be used to rescue metabolic information for some of the dark region of the Pseudomonas putida proteome

In every omics experiment, genes or their products are identified for which even state of the art tools are unable to assign a function. In the biotechnology chassis organism Pseudomonas putida, these proteins of unknown function make up 14% of the proteome. This missing information can bias analyses since these proteins can carry out functions which impact the engineering of organisms. As a consequence of predicting protein function across all organisms, function prediction tools generally fail to use all of the types of data available for any specific organism, including protein and transcript expression information. Additionally, the release of Alphafold predictions for all Uniprot proteins provides a novel opportunity for leveraging structural information. We constructed a bespoke machine learning model to predict the function of recalcitrant proteins of unknown function in Pseudomonas putida based on these sources of data, which annotated 1079 terms to 213 proteins. Among the predicted functions supplied by the model, we found evidence for a significant overrepresentation of nitrogen metabolism and macromolecule processing proteins. These findings were corroborated by manual analyses of selected proteins which identified, among others, a functionally unannotated operon that likely encodes a branch of the shikimate pathway.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Characterizing the flux effect on the irradiation embrittlement of reactor pressure vessel steels using machine learning

In-service exposure to high-energy neutrons embrittles reactor pressure vessel (RPV) steels. An increase in the yield stress (Δσ y ) results in a corresponding increase in the brittle to ductile transition temperature (ΔT c ). Most existing models underpredict ΔT c at higher fluence following accelerated irradiations in test reactors. High fluence, up to 10 20 n/cm 2 in some cases, will be reached over extended RPV vessel operation of 80 years, or more, at low service flux. Embrittlement has been extensively studied in accelerated, higher flux test reaction irradiations. However, the use of test reactor data naturally raises the question of flux effects. Here, this study used a machine learning approach trained on a set of hardening data, covering a wide range of flux, fluence, and steel compositions to determine the interactive effects of both irradiation and material variables on Δσ y . The analysis included machine learning-based cross-plots of the variable dependence of Δσ y for six core steels (i.e., CM6, LC, LD, LG, LH, and LI), with controlled differences in their Cu and Ni contents. A primary objective is to evaluate an effective to actual fluence (Φt e /Φt) ratio, as a function of flux, fluence, and steel composition. This is information critical to properly use intermediate flux-high fluence data in calibrating a low flux-high fluence embrittlement model. The predicted Φt e /Φt is reasonably consistent with estimates previously derived from a physics-based solute recombination trap model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ChemML : A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

ChemML is an open machine learning (ML) and informatics program suite that is designed to support and advance the data-driven research paradigm that is currently emerging in the chemical and materials domain. ChemML allows its users to perform various data science tasks and execute ML workflows that are adapted specifically for the chemical and materials context. Key features are automation, general-purpose utility, versatility, and user-friendliness in order to make the application of modern data science a viable and widely accessible proposition in the broader chemistry and materials community. Finally, ChemML is also designed to facilitate methodological innovation, and it is one of the cornerstones of the software ecosystem for data-driven in silico research.

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

Machine learning for postprocessing ensemble streamflow forecasts

Skillful streamflow forecasts can inform decisions in various areas of water policy and management. We integrate numerical weather prediction ensembles, distributed hydrological model, and machine learning to generate ensemble streamflow forecasts at medium-range lead times (1–7 days). We demonstrate the application of machine learning as postprocessor for improving the quality of ensemble streamflow forecasts. Our results show that the machine learning postprocessor can improve streamflow forecasts relative to low-complexity forecasts (e.g., climatological and temporal persistence) as well as standalone hydrometeorological modeling and neural network. The relative gain in forecast skill from postprocessor is generally higher at medium-range timescales compared to shorter lead times; high flows compared to low–moderate flows, and the warm season compared to the cool ones. Overall, our results highlight the benefits of machine learning in many aspects for improving both the skill and reliability of streamflow forecasts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Machine Learning Assisted Gap-Filled Discharge Data for the East River Community Watershed, Colorado, for Water Years 2014-2021

This dataset contains a collection of machine learning assisted gap-filled discharge data created for all discharge stations across the East River Watershed, Colorado. This data was generated by using raw discharge data collected by Rosemary Carroll, and conducting a random forest machine learning analysis to gap-fill discharge data across all years at the hourly time level. Discharge data with gaps creates problems for analysis of measured and modeled fluxes of carbon and nitrogen exported out of each sub-watershed. Gap-filled data is also required as an input to surface water models, which helps to address our main research question related to how snowmelt timing impacts the timing and magnitude of nitrogen exports. Data is provided in one csv file.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Computational Materials Design for Ceramic Nuclear Waste Forms Using Machine Learning, First-Principles Calculations, and Kinetics Rate Theory

Ceramic waste forms are designed to immobilize radionuclides for permanent disposal in geological repositories. One of the principal criteria for the effective incorporation of waste elements is their compatibility with the host material. In terms of performance under environmental conditions, the resistance of the waste forms to degradation over long periods of time is a critical concern when they are exposed to natural environments. Due to their unique crystallographic features and behavior in nature environment as exemplified by their natural analogues, ceramic waste forms are capable of incorporating problematic nuclear waste elements while showing promising chemical durability in aqueous environments. Recent studies of apatite- and hollandite-structured waste forms demonstrated an approach that can predict the compositions of ceramic waste forms and their long-term dissolution rate by a combination of computational techniques including machine learning, first-principles thermodynamics calculations, and modeling using kinetic rate equations based on critical laboratory experiments. By integrating the predictions of elemental incorporation and degradation kinetics in a holistic framework, the approach could be promising for the design of advanced ceramic waste forms with optimized incorporation capacity and environmental degradation performance. Such an approach could provide a path for accelerated ceramic waste form development and performance prediction for problematic nuclear waste elements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity

Non-crystalline materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven exploration and design of non-crystalline materials is hampered by the absence of a comprehensive database covering a broad chemical space. In this work, we present the largest computed non-crystalline structure database to date, generated from systematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductivity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching non-crystalline structures provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in universal machine learning potentials, impacting design beyond that of non-crystalline materials. In addition, combining diffusion trajectories from our dataset with models that predict liquidus viscosity and melting temperature could be utilized to develop models for predicting glass-forming ability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Improving vertical detail in simulated temperature and humidity data using machine learning

Atmospheric models used for weather forecasting and climate predictions discretise the atmosphere onto a vertical grid. There are however atmospheric phenomena that occur on scales smaller than the thickness of those model layers. The formation of low-level clouds due to temperature inversions is an example. This leads to atmospheric models underestimating, or even missing, these clouds and their radiative effects. Using radiosonde observations as training data, a machine learning model is used to improve the vertical detail of modelled profiles of temperature and specific humidity. In addition, a physics-informed machine learning model is developed and compared to the traditional approach; showing improvements in the cloud fraction profiles calculated from its predictions. The vertically enhanced profiles also improve the representation of layers of convective inhibition and anomalous refractivity gradients. This work facilitates targeted improvements to the representation of certain atmospheric processes without the burden of increased memory and computational cost from increasing vertical resolution throughout the whole model.

54 ENVIRONMENTAL SCIENCES↗