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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Delivering real-time multi-modal materials analysis with enterprise beamlines

Contemporary advancements in low-cost automation and computation, reduced barrier to entry in developing artificial intelligence/machine learning (AI/ML), and increased ability to represent complex materials in digital form have led to a number of accelerated materials discovery platforms. However, many of these approaches operate with completely rigid vertical integration in an isolated feedback loop using limited modalities. In order to make a substantial impact on discovering new energy materials, AI-driven experiments must operate collaboratively with each other and researchers and over multiple measurement modalities. Herein, we describe the potential for an “internet of things” approach to self-driving enterprise beamlines that merges core information technologies, robotics, and multi-modal AI. The approach will enable full utility of light sources, collaborate effectively with other remote materials acceleration platforms, and help stride toward the world’s energy future.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research

Solubility is crucial for redox flow batteries because it affects their energy density. A data-driven approach based on artificial intelligence/machine learning models can accelerate the development of highly soluble redox-active materials, but the lack of relevant, large-quantity data makes accurate solubility prediction difficult. To overcome this deficiency, we developed a high-throughput experimentation process that combines a robotically controlled platform with high-throughput methodology to collect large-scale and high-quality solubility data. We demonstrate the potential utility and applicability of this high-throughput process by measuring the aqueous and non-aqueous solubilities of redox-active materials and studying the effect of additives on their solubilities for both aqueous and non-aqueous redox flow battery applications. A redox flow battery based on our optimized negative electrolyte formulation and a ferrocyanide-positive electrolyte offers highly stable performance over 18 days (>100 cycles) with consistent capacity and a 24% boost in energy density.

25 ENERGY STORAGE↗
DOE OSTI2023

mzapy : An Open-Source Python Library Enabling Efficient Extraction and Processing of Ion Mobility Spectrometry-Mass Spectrometry Data in the MZA File Format

We have recently reported MZA, a new and simple mass spectrometry data structure based on the broadly supported HDF5 format and created to facilitate software development. While this format is inherently supportive of application development, the availability of a core library with standard mass spectrometry utilities greatly facilitates fast software development. Here, we present a Python library, mzapy, for efficient extraction and processing of mass spectrometry data in the MZA format. In addition to raw data extraction, mzapy contains supporting utilities enabling tasks including calibration, signal processing, peak finding, and generating plots. Being implemented in pure Python with minimal and largely standardized dependencies makes mzapy uniquely suited to application development in the multi-omics domain. The free and open source mzapy is built with extensibility in mind, and future development will support cloud computing and artificial intelligence/machine learning applications. The software source code is freely available at https://github.com/PNNL-m-q/mzapy.

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

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗
DOE OSTI2021

A Review of Cyber-Physical Security for Photovoltaic Systems

In this paper, the challenges and a future vision of the cyber-physical security of photovoltaic (PV) systems are discussed from a firmware, network, PV converter controls, and grid security perspective. The vulnerabilities of PV systems are investigated under a variety of cyber-attacks, ranging from data integrity attacks to software-based attacks. A success rate metric is designed to evaluate the impact and facilitate decision making. Model-based and data-driven methods for threat detection and mitigation are summarized. In addition, the blockchain technology that addresses cyber-attacks in software and cyber networks is described. Simulation and experimental results that show the impact of cyber-attacks at the converter (device) and grid (system) levels are presented. Finally, potential research opportunities are discussed for next-generation, cyber-secure power electronics systems. These opportunities include multi-scale controllability, self-/event-triggering control, artificial intelligence/machine learning, hot patching, and online security. As of today, this study will be one of the few comprehensive studies in this emerging and fast-growing area.

14 SOLAR ENERGY↗
DOE OSTI2025

Nitrogen limitation causes a seismic shift in redox state and phosphorylation of proteins implicated in carbon flux and lipidome remodeling in Rhodotorula toruloides

Background: Oleaginous yeast are prodigious producers of oleochemicals, offering alternative and secure sources for applications in foodstuff, skincare, biofuels, and bioplastics. Nitrogen starvation is the primary strategy used to induce oil accumulation in oleaginous yeast as part of a global stress response. While research has demonstrated that post-translational modifications (PTMs), including phosphorylation and protein cysteine thiol oxidation (redox PTMs), are involved in signaling pathways that regulate stress responses in metazoa and algae, their role in oleaginous yeast remain understudied and unexplored. Results: Towards linking the yeast oleaginous phenotype to protein function, we integrated lipidomics, redox proteomics, and phosphoproteomics to investigate Rhodotorula toruloides under nitrogen-rich and starved conditions over time. Our lipidomics results unearthed interactions involving sphingolipids and cardiolipins with ER stress and mitophagy. Our redox and phosphoproteomics data highlighted the roles of the AMPK, TOR, and calcium signaling pathways in regulation of lipogenesis, autophagy, and oxidative stress response. As a first, we also demonstrated that lipogenic enzymes including fatty acid synthase are modified as a consequence of shifts in cellular redox states due to nutrient availability. Conclusions: We conclude that lipid accumulation is largely a consequence of carbon rerouting and autophagy governed by changes to PTMs, and not increases in the abundance of enzymes involved in central carbon metabolism and fatty acid biosynthesis. Our systems-level approach sets the stage for acquiring multidimensional data sets for protein structural modeling and predicting the functional relevance of PTMs using Artificial Intelligence/Machine Learning (AI/ML). Coupled to those bioinformatics approaches, the putative PTM switches that we delineate will enable advanced metabolic engineering strategies to decouple lipid accumulation from nitrogen limitation.

Lipid Signalling↗
DOE OSTI2025

Advances in additive manufacturing, materials, and applications with AI/ML

There is high interest in making digital manufacturing a central facet of the new manufacturing landscape. However, in the materials science world, there is much work and opportunity to realize the full potential of artificial intelligence/machine learning (AI/ML) with regard to the structure–composition–processing–property (SCPP) relationship. For polymers (thermoplastics, thermosets, elastomers) and composites (nanocomposites), the origin of their high performance and even recyclability starts with design and formulation. Processing methods enable more property development based on curing, shape-factor forming, and anisotropic directionality. In subtractive manufacturing, high-performance and engineering polymers can be shaped and milled to very high tolerance and specifications and used as replacements for metals and alloys. In conclusion, this typically relies on digital manufacturing methods but tends to be wasteful in materials.

Lara-Ceniceros, Tania E. [Centro de Investigación ↗
DOE OSTI2021

FAIR data infrastructure and tools for AI-assisted streamflow prediction

Focal Area(s) Areas: We discuss how the integration of AI into Earth Science models can impact streamflow predictions at both the science and data levels. Doing so, we address cross-cutting needs related to the goal of making data FAIR (Findable, Accessible, Interoperable, and Re-usable [1]) for seamless use with Artificial Intelligence/Machine Learning (AI/ML) in Earth System Science at DOE. A novel idea is that AI/ML itself can help with the FAIR data goal and address issues in targeted areas e.g. missing data, data quality and reduction. In addition, the interpretability of results obtained with new AI methods is poised to impact broader scientific challenges in hydrology..

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

November 2021 Operational Highlights

Completed: 1. the initial tests of document workflows for Titan on the Red, which included standing up a software encryption capability to test data ingestion; 2. a software encryption capability in order to ingest the first data source by the end of the month; 3. a stand-alone computer for classified ontology data entry. Titan on the Red is an artificial intelligence/machine learning system to make digitizing, cataloging, and searching NSRC collections easier and more efficient. Created Online Vault backups, with one copy stored at LANL and one shipped to Lawrence Livermore National Laboratory. The Online Vault is a classified, searchable library of LANL’s nuclear weapons design and test history. Imported new Laboratory Directed Research and Development (LDRD) documents based on revised access categories. Bulk ingested nearly 10,000 documents via java-based PowerLoader. This application ingests metadata and content into the Online Vault to meet the requirements for the NSRC collections. Rehoused 300 linear feet of weapons physics documents in archival, acid-free storage folders and boxes.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

RTDP: Streaming Readout Real-Time Development and Testing Platform

The Thomas Jefferson National Accelerator Facility (JLab) has created and is currently working on various tools to facilitate streaming readout (SRO) for upcoming experiments. These include reconstruction frameworks with support for Artificial Intelligence/Machine Learning, distributed High Throughput Computing (HTC), and heterogeneous computing which all contribute significantly to swift data processing and analysis. Designing SRO systems that combine such components for new experiments would benefit from a platform that would combine both simulation and execution components for simulation, testing, and validation before large investments are made. The Real-Time Development Platform (RTDP) is being developed as part of an LDRD funded project at JLab. RTDP aims to establish a seamless connection between algorithms, facilitating the seamless processing of data from SRO to analysis, as well as enabling the execution of these algorithms in various configurations on compute and data centers. Individual software components simulating specific hardware can be replaced with actual hardware when it is available.

Gyurjyan, Vardan↗
DOE OSTI2024

Abstract for CRADA between National Energy Technology Laboratory and Shell International Exploration & Production, Inc

Introducing CO₂ into geothermal systems as a working fluid in reservoirs can enhance geothermal conductivity, production, and pressure maintenance. A cross-disciplinary interaction of geothermal reservoir stimulation and CO₂ utilization satisfies renewable energy demands and operations that support sustainable energy infrastructure. Challenges to implementing CO₂-stimulated geothermal enhancement (CS-GE) include (1) accurately characterizing and imaging CO₂-stimulated geothermal reservoirs; (2) quantitatively inferring CS-GE evolution under current and future engineered conditions for cost effective operations; and (3) monitoring resources by improving observational methods to advance the understanding of complex geothermal systems for sweep efficiency and, ultimately, cost effectiveness. NETL and Shell will collaborate under this CRADA to develop software to image key features, including CO₂-stimulated fracture imaging, CO₂ fluid sweep imaging and heat transfer and exchange imaging by leveraging available datasets and applying advanced Artificial Intelligence/Machine Learning (AI/ML), multi-level data analytics and data/information fusion to better understand the comprehensive mechanisms of CO₂-stimulated geothermal systems.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Data From Experiments on Bubbling Fluidization of Zeolite in a Rectangular Bubbling Fluidized Bed

Fluidization experiments were conducted in a lab-scale rectangular bubbling fluidized bed with the objective of generating a high-quality dataset for model validation and artificial intelligence/machine learning (AI/ML) training. Zeolite was chosen as the bed material, and the fluidizing medium was air as supplied by a compressor. Three different flow rates at the inlet were chosen such that the particles were fluidized but not elutriated from the system. The test matrix involved randomization and replicates to provide uncertainty estimates as well as four different batches of zeolite as the bed material. The quantities of interest obtained from this study were statistics of differential pressures, interface heights, and particle velocities. Considering all the components of the elaborate test plan, the results obtained were consistent and reproducible. Characterization tests were performed to estimate particle properties including size, density, coefficient of friction, coefficient of restitution, and minimum fluidization velocity. In addition, the angle of repose from granular discharge experiments has been reported to account for rolling friction, though its effect on the overall process is expected to be negligible.

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

Regional climate change: consensus, discrepancies, and ways forward

Climate change has emerged across many regions. Some observed regional climate changes, such as amplified Arctic warming and land-sea warming contrasts have been predicted by climate models. However, many other observed regional changes, such as changes in tropical sea surface temperature and monsoon rainfall are not well simulated by climate model ensembles even when taking into account natural internal variability and structural uncertainties in the response of models to anthropogenic radiative forcing. This suggests climate model predictions may not fully reflect what our future will look like. The discrepancies between models and observations are not well understood due to several real and apparent puzzles and limitations such as the “signal-to-noise paradox” and real-world record-shattering extremes falling outside of the possible range predicted by models. Addressing these discrepancies, puzzles and limitations is essential, because understanding and reliably predicting regional climate change is necessary in order to communicate effectively about the underlying drivers of change, provide reliable information to stakeholders, enable societies to adapt, and increase resilience and reduce vulnerability. The challenges of achieving this are greater in the Global South, especially because of the lack of observational data over long time periods and a lack of scientific focus on Global South climate change. To address discrepancies between observations and models, it is important to prioritize resources for understanding regional climate predictions and analyzing where and why models and observations disagree via testing hypotheses of drivers of biases using observations and models. Gaps in understanding can be discovered and filled by exploiting new tools, such as artificial intelligence/machine learning, high-resolution models, new modeling experiments in the model hierarchy, better quantification of forcing, and new observations. Conscious efforts are needed toward creating opportunities that allow regional experts, particularly those from the Global South, to take the lead in regional climate research. This includes co-learning in technical aspects of analyzing simulations and in the physics and dynamics of regional climate change. Finally, improved methods of regional climate communication are needed, which account for the underlying uncertainties, in order to provide reliable and actionable information to stakeholders and the media.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Perspectives on biorefineries in microbial production of fuels and chemicals

Microbes drive our complex biosphere by regulating the global ecosystem through cycling elements and energy. Humankind has barely begun leveraging this biotransformation capacity to impact global economies and ecologies. Advances in genetic engineering, molecular analysis, metabolic flux modeling, microbial consortia/biome mapping and engineering, cell-free bioproduction, artificial intelligence/machine learning and the ever expanding -omics frontiers have set the stage for paradigm changes to how humankind produces, uses, transforms, and recycles carbon and energy through microbes. Harnessing this enormous potential could drive a global bioeconomy and manage carbon at a planetary level but requires understanding and application at a grand scale across a broad range of science and engineering disciplines. The penultimate manifestation of these advances is the “bio-refinery”, which is often referenced, but is a long way from being fully developed as a global carbon management platform. Broadening the feed stocks, processing operations, and product portfolio to a sequential cascade optimizing the conversion as a whole instead of limited outputs could greatly advance deployment and stability of a bioeconomy.

09 BIOMASS FUELS↗
DOE OSTI2026

AI/ML-Enhanced Wind Forecasts for Reducing Uncertainty in Prescribed Fire Planning

Prescribed fire is a vital tool for ecosystem management and wildfire risk reduction but its escalation is constrained by overly conservative burn windows because of uncertainties, for instance, in wind forecasts. This review describes the state of the art in weather product use by fire/smoke models and identifies three priority research gaps that artificial intelligence/machine learning (AI/ML) is well positioned to address: (1) spatial and temporal downscaling to meter-scale, sub-hourly wind fields; (2) bias correction for systematic model errors in complex terrain; and (3) robust uncertainty quantification to inform ensemble-based simulations. Emerging AI/ML techniques offer promising frameworks to address all three challenges. By providing high-resolution, bias-corrected, and probabilistic wind fields, AI/ML-enhanced forecasts will allow for expanded burn windows, improved ignition strategy design and a reduced reliance on expert intuition, especially when a prescribed fire is introduced into new areas.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Enhancing Short-Range Weather Forecasts through Temporal Variation Encoding: A Multiperiod Embedding Approach

Machine learning (ML) techniques have emerged as promising approaches to improve regional weather forecast accuracy and reliability through data-driven methods. We propose a novel ML-based weather forecasting model, the Multiperiod Embed Net (MPENet). A key distinguishing feature of MPENet is its explicit utilization of the inherent cyclic nature in weather dynamics, unlike the autoregressive strategies commonly used in other ML weather forecasting approaches. Critical cyclic structures are identified via Fourier analyses of dynamic time series. Cyclicity in the convolutional representation is achieved by transforming one-dimensional time series of meteorological variables into two-dimensional tensors based on identified periods. This approach enables the model to leverage intrinsic weather patterns, enhancing regional forecast performance. To demonstrate the effectiveness of MPENet, we conduct a comparative analysis with Nvidia’s FourCastNet. Both models are trained on High-Resolution Rapid Refresh (HRRR) data from 2015 to 2022, over a 192 km × 192 km region in Tennessee. The comparisons are performed locally at two specific locations known to have different weather dynamics due to orographic effects: Crossville, on the relatively flat Cumberland Plateau with fewer topographic airflow disruptions, and Oak Ridge, in the ridge-and-valley region, where airflow is heavily influenced by surrounding valleys and mountains. Our results indicate that FourCastNet achieves strong accuracy at very short lead times, while MPENet maintains competitive skill and shows advantages in capturing temporal evolution over longer periods. Cross-correlation analyses of MPENet and FourCastNet predictions with the HRRR data suggest that encoding critical cyclicity into the network architecture leads to improvements in the forecasting skill.

Artificial intelligence↗
DOE OSTI2020

A Causal Inference Model Based on Random Forests to Identify the Effect of Soil Moisture on Precipitation

Soil moisture influences precipitation mainly through its impact on land–atmosphere interactions. Understanding and correctly modeling soil moisture–precipitation (SM–P) coupling is crucial for improving weather forecasting and subseasonal to seasonal climate predictions, especially when predicting the persistence and magnitude of drought. However, the sign and spatial structure of SM–P feedback are still being debated in the climate research community, mainly due to the difficulty in establishing causal relationships and the high degree of nonlinearity in land–atmosphere processes. To this end, we developed a causal inference model based on the Granger causality analysis and a nonlinear machine learning model. This model includes three steps: nonlinear anomaly decomposition, nonlinear Granger causality analysis, and evaluation of the quality of SM–P feedback, which eliminates the nonlinear response of interannual and seasonal variability and the memory effects of climatic factors and isolates the causal relationship of local SM–P feedback. We applied this model by using National Climate Assessment–Land Data Assimilation System (NCA-LDAS) datasets over the United States. Here, the results highlight the importance of nonlinear atmosphere responses in land–atmosphere interactions. In addition, the strong feedback over the southwestern United States and the Great Plains both highlight the impacts of topographic factors rather than only the sensitivity of evapotranspiration to soil moisture. Furthermore, the SM–P index defined by our framework is used to benchmark Earth system models (ESMs), which provides a new metric for efficiently identifying potential model biases in modeling local land–atmosphere interactions and may help the development of ESMs in improving simulations of water cycle variability and extremes.

54 ENVIRONMENTAL SCIENCES↗