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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Near-wall modelling of compressible turbulent flows

Work was carried out to formulate near-wall models for the equations governing the transport of the temperature-variance and its dissipation rate. With these equations properly modeled, a foundation is laid for their extension together with the heat-flux equations to compressible flows. This extension is carried out in a manner similar to that used to extend the incompressible near-wall Reynolds-stress models to compressible flows. The methodology used to accomplish the extension of the near-wall Reynolds-stress models is examined and the actual extension of the models for the Reynolds-stress equations and the near-wall dissipation-rate equation to compressible flows is given. Then the formulation of the near-wall models for the equations governing the transport of the temperature variance and its dissipation rate is discussed. Finally, a sample calculation of a flat plate compressible turbulent boundary-layer flow with adiabatic wall boundary condition and a free-stream Mach number of 2.5 using a two-equation near-wall closure is presented. The results show that the near-wall two-equation closure formulated for compressible flows is quite valid and the calculated properties are in good agreement with measurements. Furthermore, the near-wall behavior of the turbulence statistics and structure parameters is consistent with that found in incompressible flows.

So, Ronald M. C.↗
NASA NTRS2011

Conceptual Model of Quantities, Units, Dimensions, and Values

JPL collaborated with experts from industry and other organizations to develop a conceptual model of quantities, units, dimensions, and values based on the current work of the ISO 80000 committee revising the International System of Units & Quantities based on the International Vocabulary of Metrology (VIM). By providing support for ISO 80000 in SysML via the International Vocabulary of Metrology (VIM), this conceptual model provides, for the first time, a standard-based approach for addressing issues of unit coherence and dimensional analysis into the practice of systems engineering with SysML-based tools. This conceptual model provides support for two kinds of analyses specified in the International Vocabulary of Metrology (VIM): coherence of units as well as of systems of units, and dimension analysis of systems of quantities. To provide a solid and stable foundation, the model for defining quantities, units, dimensions, and values in SysML is explicitly based on the concepts defined in VIM. At the same time, the model library is designed in such a way that extensions to the ISQ (International System of Quantities) and SI Units (Systeme International d Unites) can be represented, as well as any alternative systems of quantities and units. The model library can be used to support SysML user models in various ways. A simple approach is to define and document libraries of reusable systems of units and quantities for reuse across multiple projects, and to link units and quantity kinds from these libraries to Unit and QuantityKind stereotypes defined in SysML user models.

Rouquette, Nicolas F.↗
DOE OSTI2025

Nonmonotonic Band Flattening near the Magic Angle of Twisted Bilayer MoTe 2

Twisted bilayer MoTe 2 (tMoTe 2 ) is an emergent platform for exploring exotic quantum phases driven by the interplay between nontrivial band topology and strong electron correlations. Direct experimental access to its momentum-resolved electronic structure is essential for uncovering the microscopic origins of the correlated topological phases therein. Here, we report angle-resolved photoemission spectroscopy measurements of tMoTe 2 , revealing pronounced twist-angle-dependent band reconstruction shaped by orbital character, interlayer coupling, and moiré potential modulation. Density functional theory captures the qualitative evolution, yet underestimates key energy scales across twist angles, highlighting the importance of electronic correlations. Notably, the hole effective mass at the 𝐾 point exhibits a nonmonotonic dependence on twist angle, peaking near 2°, consistent with band flattening at the magic angle predicted by continuum models. Via electrostatic gating and surface dosing, we further visualize the evolution of electronic structure versus doping, enabling direct observation of the conduction band minimum and confirm tMoTe 2 as a direct band gap semiconductor. These results establish a spectroscopic foundation for modeling and engineering emergent quantum phases in this moiré platform.

2D materials↗
DOE OSTI2025

Toward Drilling the Perfect Geothermal Well: An International Research Coordination Network for Geothermal Drilling Optimization Supported by Deep Machine Learning and Cloud Based Data Aggregation

The EDGE project, supported by the U.S. Department of Energy Geothermal Technologies Office under award DE-EE0008793, established a data-driven framework for improving the efficiency, cost-effectiveness, and reliability of geothermal well drilling. The project focused on developing scalable data infrastructure, advanced machine learning and probabilistic models, and integrated analytics tools to support continuous drilling optimization. A central objective was to reduce geothermal drilling costs by up to seventy percent while minimizing the risk of well failure through predictive diagnostics and adaptive planning. Over the project period, a comprehensive data repository was designed and deployed, incorporating records from over one hundred geothermal wells across varied geological settings. This repository supported both structured and unstructured data and adhered to FAIR data principles, enabling provenance tracking, quality control, and standardized metadata. The project introduced automated ingestion pipelines and a cloud-hosted platform that facilitated access to raw, processed, and derived datasets. This infrastructure served as the foundation for model development and analysis. Machine learning workflows were developed to predict key drilling metrics including rate of penetration, non-productive time, and total drilling costs. Self-organizing maps and dimensionality reduction methods were used to uncover operational patterns and outliers, while supervised learning algorithms such as random forests and deep neural networks were applied to forecast performance outcomes. The models were validated on heterogeneous datasets from both U.S. and Icelandic fields, demonstrating variable but significant predictive accuracy. The results indicated that finer temporal resolution, inclusion of lithological data, and consistency in operational annotations could substantially improve model performance. The project also implemented process mining techniques to reconstruct state-transition models from drilling event logs. These models enabled the identification of deviations from optimal workflows and provided insights into recurring failure modes. Analysis of non-productive time highlighted the impact of equipment failures, geological challenges, and human factors, offering opportunities for targeted mitigation strategies. The EDGE Dashboard was developed as a web-based expert system integrating data visualization, model outputs, and user-driven queries. It provided an accessible interface for operators to explore historical data, evaluate predicted outcomes, and compare drilling scenarios. Initial feedback from project partners suggested that the dashboard could serve as a foundation for more advanced advisory and optimization tools. Overall, the EDGE project demonstrated the feasibility and value of applying modern data science techniques to geothermal drilling. It delivered a set of interoperable tools and models that can support more efficient, lower-risk well development. The findings point toward a viable path for transitioning from advisory analytics to semi-autonomous drilling systems, contingent on continued collaboration, expanded datasets, and field validation. The project results have immediate relevance for drilling operations, data management practices, and future geothermal R&D efforts aimed at achieving reliable, cost-competitive geothermal energy at scale.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Synthetic Scientific Image Generation with VAE, GAN, and Diffusion Model Architectures

Generative AI (genAI) has emerged as a powerful tool for synthesizing diverse and complex image data, offering new possibilities for scientific imaging applications. This review presents a comprehensive comparative analysis of leading generative architectures, ranging from Variational Autoencoders (VAEs) to Generative Adversarial Networks (GANs) on through to Diffusion Models, in the context of scientific image synthesis. We examine each model's foundational principles, recent architectural advancements, and practical trade-offs. Our evaluation, conducted on domain-specific datasets including microCT scans of rocks and composite fibers, as well as high-resolution images of plant roots, integrates both quantitative metrics (SSIM, LPIPS, FID, CLIPScore) and expert-driven qualitative assessments. Results show that GANs, particularly StyleGAN, produce images with high perceptual quality and structural coherence. Diffusion-based models for inpainting and image variation, such as DALL-E 2, delivered high realism and semantic alignment but generally struggled in balancing visual fidelity with scientific accuracy. Importantly, our findings reveal limitations of standard quantitative metrics in capturing scientific relevance, underscoring the need for domain-expert validation. We conclude by discussing key challenges such as model interpretability, computational cost, and verification protocols, and discuss future directions where generative AI can drive innovation in data augmentation, simulation, and hypothesis generation in scientific research.

Generative Adversarial Networks↗
DOE OSTI2024

Theoretical modeling of a bottom-raised oscillating surge wave energy converter structural loadings and power performances

Here, this study presents theoretical formulations to evaluate the fundamental parameters and performance characteristics of a bottom-raised oscillating surge wave energy converter (OSWEC) device. Employing a flat plate assumption and potential flow formulation in elliptical coordinates, closed-form equations for the added mass, radiation damping, and excitation forces/torques in the relevant pitch-pitch and surge-pitch directions of motion are developed and used to calculate the system's response amplitude operator and the forces and moments acting on the foundation. The model is benchmarked against numerical simulations using WAMIT and WEC-Sim, showcasing excellent agreement. The sensitivity of plate thickness on the analytical hydrodynamic solutions is investigated over several thickness-to-width ratios ranging from 1:80 to 1:10. The results show that as the thickness of the benchmark OSWEC increases, the deviation of the analytical hydrodynamic coefficients from the numerical solutions grows from 3% to 25%. Differences in the excitation forces and torques, however, are contained within 12%. While the flat plate assumption is a limitation of the proposed analytical model, the error is within a reasonable margin for use in the design space exploration phase before a higher-fidelity (and thus more computationally expensive) model is employed. A parametric study demonstrates the ability of the analytical model to quickly sweep over a domain of OSWEC dimensions, illustrating the analytical model's utility in the early phases of design.

13 HYDRO ENERGY↗
NASA NTRS2009

Developing a Model-based Capability to Analyze Requirements for the Climate Observing System

Models are foundational for estimating states of the earth's climate system, both as tools to extrapolate information in time and space, and as observation 'operators' used to relate what is analyzed and predicted to what is observed. Expanding the simulation approach further, observing system simulation experiments (OSSEs) are designed to mimic the complete process of analyzing the climate state by replacing real observations with entirely simulated ones determined from a model-based depiction of nature. OSSEs provide a framework to 'fly' simulated satellite instruments through a synthetic atmosphere and investigate the trade-spaces of measurements for various satellite configurations and sampling strategies, and assess their measurement impact on modeling and forecasting capabilities. Such a tool is a crucial but as yet unfulfilled need for future mission selection and design. The components of a state-of-the-art OSSE system are being assembled at the Global Modeling and Assimilation Office (GMAO, Code 610.1) at NASA/GSFC, leveraging on the GMAO's existing modeling and data assimilation infrastructure for numerical weather prediction (NWP). The OSSE framework is based on the GMAO's Goddard Earth Observing System atmospheric general circulation model, version 5 (GEOS-5) and the Gridpoint Statistical Interpolation (GSI) observational analysis scheme, combined with the Goddard Chemistry, Aerosol, Radiation, and Transport (GOCART) model developed by the Atmospheric Chemistry and Dynamics Branch (Code 613.3). This system is an evolving, key component of Goddard's planned development of an Integrated Earth System Analysis (IESA) capability, which will bring together into a single, fully interactive system Goddard's modeling and assimilation efforts in atmosphere, ocean and chemistry and aerosols to provide a comprehensive analysis and prediction system for weather and climate In addition to providing a state-of-the-art capability for assimilating current observation types, GEOS-5, and the future IESA, provide the capability to identify the need for, and assess the potential impact of, future observing systems under consideration for improving weather and climate prediction.

Gelaro, Ronald↗
DOE OSTI2026

AnisONet: A deep neural operator-based anisotropic permeability upscaler from pore to Darcy scale

Directional permeability variations, which govern directional fluid flow in porous media with anisotropy, are important to accurately predict flow behavior, reactive transport, and fluid–solid interactions for various processes such as enhanced geothermal systems, energy storage devices, and biological systems. However, the intricate architecture of porous media makes it difficult to predict directional permeabilities. In this work, we present a novel machine learning (ML) framework, AnisONet, built upon an integration of a convolutional neural network, Swin transformer, and the deep operator network architecture, designed to predict anisotropic permeability and upscale predictions to larger spatial domains. First, AnisONet was evaluated with three classes of two-dimensional (2D) porous media, including synthetic circular and elliptical grains and natural sandstone grains from micro-computed tomography images. A lattice Boltzmann model (LBM) was used to calculate directional permeabilities at every 10° angle, producing 19 data points per image of porous media. AnisONet is then trained to predict permeability as a function of rotation angle. AnisONet showed strong predictive capability of directional permeability. Second, we tested our model for five upscaling cases with a large image size in the finite-element method (FEM) for 2D Darcy flow with various permeability tensor construction methods. Overall, upscaled permeability tensors in FEM simulations produce a reasonably good match with LBM results, highlighting the importance of selecting appropriate tensor formation strategies for accurate permeability upscaling. AnisONet, as a directional permeability estimator, could be further developed for more complex geometries, with the potential to develop a foundational ML model for various applications in porous media.

42 ENGINEERING↗
NASA NTRS2011

Remote Sensing of Urban Land Cover/Land Use Change, Surface Thermal Responses, and Potential Meteorological and Climate Change Impacts

City growth influences the development of the urban heat island (UHI), but the effect that local meteorology has on the UHI is less well known. This paper presents some preliminary findings from a study that uses multitemporal Landsat TM and ASTER data to evaluate land cover/land use change (LULCC) over the NASA Marshall Space Flight Center (MFSC) and its Huntsville, AL metropolitan area. Landsat NLCD data for 1992 and 2001 have been used to evaluate LULCC for MSFC and the surrounding urban area. Land surface temperature (LST) and emissivity derived from NLCD data have also been analyzed to assess changes in these parameters in relation to LULCC. Additionally, LULCC, LST, and emissivity have been identified from ASTER data from 2001 and 2011 to provide a comparison with the 2001 NLCD and as a measure of current conditions within the study area. As anticipated, the multi-temporal NLCD and ASTER data show that significant changes have occurred in land covers, LST, and emissivity within and around MSFC. The patterns and arrangement of these changes, however, is significant because the juxtaposition of urban land covers within and outside of MSFC provides insight on what impacts at a local to regional scale, the inter-linkage of these changes potentially have on meteorology. To further analyze these interactions between LULCC, LST, and emissivity with the lower atmosphere, a network of eleven weather stations has been established across the MSFC property. These weather stations provide data at a 10 minute interval, and these data are uplinked for use by MSFC facilities operations and the National Weather Service. The weather data are also integrated within a larger network of meteorological stations across north Alabama. Given that the MSFC weather stations will operate for an extended period of time, they can be used to evaluate how the building of new structures, and changes in roadways, and green spaces as identified in the MSFC master plan for the future, will potentially affect land cover LSTs across the Center. Moreover, the weather stations will also provide baseline data for developing a better understanding of how localized weather factors, such as extreme rainfall and heat events, affect micrometeorology. These data can also be used to model the interrelationships between LSTs and meteorology on a longer term basis to help evaluate how changes in these parameters can be quantified from satellite data collected in the future. In turn, the overall integration of multi-temporal meteorological information with LULCC, and LST data for MSFC proper and the surrounding Huntsville urbanized area can provide a perspective on how urban land surface types affect the meteorology in the boundary layer and ultimately, the UHI. Additionally, data such as this can be used as a foundation for modeling how climate change will potentially impact local and regional meteorology and conversely, how urban LULCC can or will influence changes on climate over the north Alabama area.

Quattrochi, Dale A.↗
NASA NTRS2011

Remote Sensing of Urban Land Cover/Land Use Change, Surface Thermal Responses, and Potential Meteorological and Climate Change Impacts

City growth influences the development of the urban heat island (UHI), but the effect that local meteorology has on the UHI is less well known. This paper presents some preliminary findings from a study that uses multitemporal Landsat TM and ASTER data to evaluate land cover/land use change (LULCC) over the NASA Marshall Space Flight Center (MFSC) and its Huntsville, AL metropolitan area. Landsat NLCD data for 1992 and 2001 have been used to evaluate LULCC for MSFC and the surrounding urban area. Land surface temperature (LST) and emissivity derived from NLCD data have also been analyzed to assess changes in these parameters in relation to LULCC. Additionally, LULCC, LST, and emissivity have been identified from ASTER data from 2001 and 2011 to provide a comparison with the 2001 NLCD and as a measure of current conditions within the study area. As anticipated, the multi-temporal NLCD and ASTER data show that significant changes have occurred in land covers, LST, and emissivity within and around MSFC. The patterns and arrangement of these changes, however, is significant because the juxtaposition of urban land covers within and outside of MSFC provides insight on what impacts at a local to regional scale, the inter-linkage of these changes potentially have on meteorology. To further analyze these interactions between LULCC, LST, and emissivity with the lower atmosphere, a network of eleven weather stations has been established across the MSFC property. These weather stations provide data at a 10 minute interval, and these data are uplinked for use by MSFC facilities operations and the National Weather Service. The weather data are also integrated within a larger network of meteorological stations across north Alabama. Given that the MSFC weather stations will operate for an extended period of time, they can be used to evaluate how the building of new structures, and changes in roadways, and green spaces as identified in the MSFC master plan for the future, will potentially affect land cover LSTs across the Center. Moreover, the weather stations will also provide baseline data for developing a better understanding of how localized weather factors, such as extreme rainfall and heat events, affect micrometeorology. These data can also be used to model the interrelationships between LSTs and meteorology on a longer term basis to help evaluate how changes in these parameters can be quantified from satellite data collected in the future. In turn, the overall integration of multi-temporal meteorological information with LULCC, and LST data for MSFC proper and the surrounding Huntsville urbanized area can provide a perspective on how urban land surface types affect the meteorology in the boundary layer and ultimately, the UHI. Additionally, data such as this can be used as a foundation for modeling how climate change will potentially impact local and regional meteorology and conversely, how urban LULCC can or will influence changes on climate over the north Alabama area.

Quattrochi, Dale A.↗
DOE OSTI2024

Dynamic Temporal Graph Sequence Data for Resilience-Oriented Distribution Network Reconfiguration

This dataset comprises temporal dynamic graph sequences generated from power grid simulations focused on grid reconfiguration to enhance resilience. The simulations model failure propagation under varying conditions, with nodes assigned distinct failure probabilities. For each time step, the dataset captures the evolution of node states (functional or failed) and features critical to grid operations, such as pv_output, load_profile, load_dispatch, dg_output, loss, and voltage. Node types include sources, normal loads, and nodes with specific equipment like PVs, micro turbines, or shunt capacitors. The dataset is structured to support the training of dynamic graph neural networks, facilitating research on node feature prediction and edge dynamics under failure scenarios. Three distinct configurations are included, providing a robust foundation for modeling power grid resilience.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

MATEY: multiscale adaptive transformer models for spatiotemporal physical systems

Accurate representation of the multiscale features in spatiotemporal physical systems using vision transformer architectures requires extremely long, computationally prohibitive token sequences. To address this issue, we propose two novel adaptive tokenization schemes that dynamically adjust patch sizes based on local features: one ensures convergent behavior to uniform patch refinement, while the other offers better computational efficiency. Moreover, we present a set of spatiotemporal attention schemes, where the temporal or axial spatial dimensions are decoupled, to evaluate their baseline computational and data efficiencies and to determine whether adaptive tokenization can improve this performance. We assess the performance of the proposed multiscale adaptive model, MATEY, in a sequence of experiments. Compared to a full spatiotemporal attention scheme or a scheme that decouples only the temporal dimension, we find that fully decoupled axial attention is less efficient and expressive, requiring more training time and model parameters to achieve the same accuracy. The experiments on the adaptive tokenization schemes show that, compared to a uniformly refined model, the proposed schemes achieve comparable or improved accuracy at a much lower cost in the tested two-dimensional settings. While the asymptotic analysis suggests the potential for favorable scaling, empirical validation at substantially longer sequence lengths remains to be performed in future work. Finally, we demonstrate in two fine-tuning tasks featuring different physics that models pretrained on PDEBench data outperform the ones trained from scratch, especially in the low data regime with frozen attention.

adaptive tokenization↗
DOE OSTI2024

Skeletal reaction models for methane combustion

A local-sensitivity-analysis technique is employed to generate new skeletal reaction models for methane combustion from the foundational fuel chemistry model (FFCM-1). Here, the sensitivities of the thermo-chemical variables with respect to the reaction rates are computed via the forced-optimally time dependent (f-OTD) methodology. In this methodology, the large sensitivity matrix containing all local sensitivities is modeled as a product of two low-rank time-dependent matrices. The evolution equations of these matrices are derived from the governing equations of the system. The modeled sensitivities are computed for the auto-ignition of methane at atmospheric and high pressures with different sets of initial temperatures, and equivalence ratios. These sensitivities are then analyzed to rank the most important (sensitive) species. A series of skeletal models with different number of species and levels of accuracy in reproducing the FFCM-1 results are suggested. The performances of the generated models are compared against FFCM-1 in predicting the ignition delay, the laminar flame speed, and the flame extinction. The results of this comparative assessment suggest the skeletal models with 24 and more species generate the FFCM-1 results with an excellent accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗
DOE OSTI2025

Machine learned potential for high-throughput phonon calculations of metal—organic frameworks

Metal–organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and mechanical stability, remains challenging due to the large number of atoms per unit cell, making traditional Density Functional Theory (DFT) methods impractical for high-throughput screening. Recent advances in machine learning potentials have led to foundation atomistic models, such as MACE-MP-0, that accurately predict equilibrium structures but struggle with phonon properties of MOFs. In this work, we developed a workflow for computing phonons in MOFs within the quasi-harmonic approximation with a fine-tuned MACE model, MACE-MP-MOF0. The model was trained on a curated dataset of 127 representative and diverse MOFs. The fine-tuned MACE-MP-MOF0 improves the accuracy of phonon density of states and corrects the imaginary phonon modes of MACE-MP-0, enabling high-throughput phonon calculations with state-of-the-art precision. The model successfully predicts thermal expansion and bulk moduli in agreement with DFT and experimental data for several well-known MOFs. These results highlight the potential of MACE-MP-MOF0 in guiding MOF design for applications in energy storage and thermoelectrics.

Elena, Alin Marin↗
DOE OSTI2024

Overlooked cooling effects of albedo in terrestrial ecosystems

Radiative forcing (RF) resulting from changes in surface albedo is increasingly recognized as a significant driver of global climate change but has not been adequately estimated, including by Intergovernmental Panel on Climate Change (IPCC) assessment reports, compared with other warming agents. Here, we first present the physical foundation for modeling albedo-induced RF and the consequent global warming impact (GWI Δα ). We then highlight the shortcomings of available current databases and methodologies for calculating GWI Δα at multiple temporal scales. There is a clear lack of comprehensive in situ measurements of albedo due to sparse geographic coverage of ground-based stations, whereas estimates from satellites suffer from biases due to the limited frequency of image collection, and estimates from earth system models (ESMs) suffer from very coarse spatial resolution land cover maps and associated albedo values in pre-determined lookup tables. Field measurements of albedo show large differences by ecosystem type and large diurnal and seasonal changes. As indicated from our findings in southwest Michigan, GWI Δα is substantial, exceeding the RF Δα values of IPCC reports. Inclusion of GWI Δα to landowners and carbon credit markets for specific management practices are needed in future policies. We further identify four pressing research priorities: developing a comprehensive albedo database, pinpointing accurate reference sites within managed landscapes, refining algorithms for remote sensing of albedo by integrating geostationary and other orbital satellites, and integrating the GWI Δα component into future ESMs.

54 ENVIRONMENTAL SCIENCES↗