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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Interaction between cloud–radiation, atmospheric dynamics and thermodynamics based on observational data from GoAmazon 2014/15 and a cloud-resolving model

Observational meteorological data from the field experiment GoAmazon 2014/15 and data from numerical simulations with the cloud-resolving model (CRM) called the System for Atmospheric Modeling (SAM) are used to study the interaction between the cloudiness–radiation as well as the atmospheric dynamics and thermodynamics variables for a site located in the central Amazon region (–3.2°S, –60.6°W) during the wet and dry periods. The main aims are to (a) analyze the temporal series of the integrated cloud fraction, precipitation rate and downward shortwave flux as well as (b) to determine the relationship between the integrated cloud fraction, radiative fluxes and large-scale variable anomalies as a function of the previous day's average. The temporal series of the integrated cloud fraction, precipitation rate and downward shortwave flux from SAM simulations showed physical consistency with the observations from GoAmazon 2014/15. Shallow and deep convection clouds show to have a meaningful impact on radiation fluxes in the Amazon region during wet and dry periods. Anomalies of large-scale variables (relative to the previous day's average) are physically associated with cloud formation, evolution and dissipation. SAM consistently simulated these results, where the cloud fraction vertical profile shows a pattern very close to the observed data (cloud type). Additionally, the integrated cloud fraction and large-scale variable anomalies, as a function of the previous day's average, have a good correlation. These results suggest that the memory of the large-scale dynamics from the previous day can be used to estimate the cloud fraction as well as the water content, which is a variable of the cloud itself. In general, the SAM satisfactorily simulated the interaction between cloud–radiation as well as dynamic and thermodynamic variables of the atmosphere during the periods of this study, being able to obtain atmospheric variables that are impossible to obtain in an observational way.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

High-velocity CP2 stars in the Galactic halo

The second subclass of chemically peculiar stars, the CP2 stars, are early-type stars exhibiting anomalous abundances with variable line strengths possibly also accompanied by photometric variability that typically belong to the Galactic disk. However, a small fraction of these objects were recently found to be located far from the Galactic plane and are thought to belong to the Galactic halo, which is unexpected for this class of objects. Our study investigates the halo membership of the proposed halo CP2 star candidates based on their velocities and Galactic orbits, to determine their points of origin. In addition, we searched for further halo CP2 star candidates using an as-yet-unpublished sample of CP stars. Our analysis relied on the astrometry from the early third Gaia data release and radial velocities based on the spectroscopy from LAMOST and SDSS, which was also employed in spectral classification. The light variability of the confirmed CP2 stars in our sample was analyzed using data from the ZTF and ATLAS surveys. After filtering our initial sample using kinematic and spectroscopic criteria, we identified six CP2 stars with kinematical properties consistent with a halo membership. The orbits of these stars are in agreement with an origin in the Galactic disk where they were probably ejected through dynamical interactions or in the binary supernova scenario, making them the first runaway CP2 stars known.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Deeply learning deep inelastic scattering kinematics

We study the use of deep learning techniques to reconstruct the kinematics of the neutral current deep inelastic scattering (DIS) process in electron–proton collisions. In particular, we use simulated data from the ZEUS experiment at the HERA accelerator facility, and train deep neural networks to reconstruct the kinematic variables Q 2 and x. Our approach is based on the information used in the classical construction methods, the measurements of the scattered lepton, and the hadronic final state in the detector, but is enhanced through correlations and patterns revealed with the simulated data sets. We show that, with the appropriate selection of a training set, the neural networks sufficiently surpass all classical reconstruction methods on most of the kinematic range considered. Rapid access to large samples of simulated data and the ability of neural networks to effectively extract information from large data sets, both suggest that deep learning techniques to reconstruct DIS kinematics can serve as a rigorous method to combine and outperform the classical reconstruction methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Evolution of microstructures in radiation fields using a coupled binary-collision Monte Carlo phase field approach

The simulation of radiation effects in materials broadly falls into two categories. At short time and length scales lies the modeling of primary radiation damage, such as point defect creation, energy deposition, and ballistic mixing. This is followed by the modeling at longer time scales of thermally activated microstructure evolution and defect reactions, such as recombination, clustering, and coarsening. The binary collision Monte Carlo method is an established, numerically efficient method for the computation of primary radiation damage. Conversely, the phase field method is a state of the art method for microstructure evolution on longer time and length scales. Here we present a concurrent coupling of these two methods, overcoming the difference between the discrete object Monte Carlo paradigm for primary radiation damage and the continuum field variable approach for microstructure evolution. The coupling is bidirectional, in which the microstructure evolution in the MOOSE finite element frame- work provides the spatial scattering data set for the charged particle trans- port and receives point defect, mass transport, and heat source terms from the simulated collision cascades that contribute to the field variable evolution. The concurrent coupling scheme is implemented in the code Magpie and demonstrated by investigating patterning for a model irradiated immiscible binary alloy. The results from the coupled binary collision Monte Carlo/phase field simulations reproduce the results of analytical models for phase separation, phase mixing, and patterning, supporting the approach and indicating its utility for modeling real materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mass agnostic jet taggers

Searching for new physics in large data sets needs a balance between two competing effects—signal identification vs background distortion. In this work, we perform a systematic study of both single variable and multivariate jet tagging methods that aim for this balance. The methods preserve the shape of the background distribution by either augmenting the training procedure or the data itself. Multiple quantitative metrics to compare the methods are considered, for tagging 2-, 3-, or 4-prong jets from the QCD background. This is the first study to show that the data augmentation techniques of Planing and PCA based scaling deliver similar performance as the augmented training techniques of Adversarial NN and uBoost, but are both easier to implement and computationally cheaper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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

Integrated Hourly Meteorological Database of 20 Meteorological Stations (1981-2022) for Watershed Function SFA Hydrological Modeling

This dataset contains (a) a script “R_met_integrated_for_modeling.R”, and (b) associated input CSV files: 3 CSV files per location to create a 5-variable integrated meteorological dataset file (air temperature, precipitation, wind speed, relative humidity, and solar radiation) for 19 meteorological stations and 1 location within Trail Creek from the modeling team within the East River Community Observatory as part of the Watershed Function Scientific Focus Area (SFA). As meteorological forcings varied across the watershed, a high-frequency database is needed to ensure consistency in the data analysis and modeling. We evaluated several data sources, including gridded meteorological products and field data from meteorological stations. We determined that our modeling efforts required multiple data sources to meet all their needs. As output, this dataset contains (c) a single CSV data file (*_1981-2022.csv) for each location (20 CSV output files total) containing hourly time series data for 1981 to 2022 and (d) five PNG files of time series and density plots for each variable per location (100 PNG files). Detailed location metadata is contained within the Integrated_Met_Database_Locations.csv file for each point location included within this dataset, obtained from Varadharajan et al., 2023 doi:10.15485/1660962. This dataset also includes (e) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and (f) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. Review the (g) ReadMe_Integrated_Met_Database.pdf file for additional details on the script, methods, and structure of the dataset.The script integrates Northwest Alliance for Computational Science and Engineering’s PRISM gridded data product, National Oceanic and Atmospheric Administration’s NCEP-NCAR Reanalysis 1 gridded data product (through the `RCNEP` R package, Kemp et al., doi:10.32614/CRAN.package.RNCEP), and analytical-based calculations. Further, this script downscales the input data into hourly frequency, which is necessary for the modeling efforts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

From calibration to parameter learning: Harnessing the scaling effects of big data in geoscientific modeling

Abstract The behaviors and skills of models in many geosciences (e.g., hydrology and ecosystem sciences) strongly depend on spatially-varying parameters that need calibration. A well-calibrated model can reasonably propagate information from observations to unobserved variables via model physics, but traditional calibration is highly inefficient and results in non-unique solutions. Here we propose a novel differentiable parameter learning (dPL) framework that efficiently learns a global mapping between inputs (and optionally responses) and parameters. Crucially, dPL exhibits beneficial scaling curves not previously demonstrated to geoscientists: as training data increases, dPL achieves better performance, more physical coherence, and better generalizability (across space and uncalibrated variables), all with orders-of-magnitude lower computational cost. We demonstrate examples that learned from soil moisture and streamflow, where dPL drastically outperformed existing evolutionary and regionalization methods, or required only ~12.5% of the training data to achieve similar performance. The generic scheme promotes the integration of deep learning and process-based models, without mandating reimplementation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Site B - NREL ASSIST (SN11) Thermodynamic Retrievals TROPoe / Derived Data

This dataset contains daily files with thermodynamic profiles retrieved with the optimal estimation physical retrieval TROPoe v0.12 (Turner and Löhnert 2014; Turner and Blumberg 2019; Turner and Löhnert 2021). The profiles are retrieved every 10 minutes from instantaneous observations from the NREL ASSIST-II (SN 11) infrared spectrometer. Observations are noise-filtered but not averaged in time to minimize errors due to non-uniform clouds. Additional input data in TROPoe are cloud base height (CBH), which is a combined data product that uses data from ceilometers at sites A1 and H and scanning lidars from ARM sites C1 and E37. The CBH is weighted inversely proportionally to the distance to the respective site to take into account the spatial variability of clouds (see https://github.com/StefanoWind/ASSIST_analysis/blob/main/awaken_processing/combine_cbh.py). The full pipeline for running the retrieval is available at https://github.com/StefanoWind/TROPoe_processor. Met data was not ingested. In addition to these temporally resolved input data, TROPoe requires an a priori dataset (prior) that provides mean climatological estimates of thermodynamic profiles and specifies how temperature and humidity covary with height as an input (for details see, e.g., Djalalova et al. 2022). The prior is a key component of the retrieval and provides a constraint on the ill-posed inversion problem. A monthly prior was computed from operational radiosonde launches at ARM SGP, OK.

17 WIND ENERGY↗
DOE OSTI2025

Site G - NREL ASSIST (SN10) Thermodynamic Retrievals TROPoe / Derived Data

This dataset contains daily files with thermodynamic profiles retrieved with the optimal estimation physical retrieval TROPoe v0.12 (Turner and Löhnert 2014; Turner and Blumberg 2019; Turner and Löhnert 2021). The profiles are retrieved every 10 minutes from instantaneous observations from the NREL ASSIST-II (SN 10) infrared spectrometer. Observations are noise-filtered but not averaged in time to minimize errors due to non-uniform clouds. Additional input data in TROPoe are cloud base height (CBH), which is a combined data product that uses data from ceilometers at sites A1 and H and scanning lidars from ARM sites C1 and E37. The CBH is weighted inversely proportionally to the distance to the respective site to take into account the spatial variability of clouds (see https://github.com/StefanoWind/ASSIST_analysis/blob/main/awaken_processing/combine_cbh.py). The full pipeline for running the retrieval is available at https://github.com/StefanoWind/TROPoe_processor. Met data was not ingested. In addition to these temporally resolved input data, TROPoe requires an a priori dataset (prior) that provides mean climatological estimates of thermodynamic profiles and specifies how temperature and humidity covary with height as an input (for details see, e.g., Djalalova et al. 2022). The prior is a key component of the retrieval and provides a constraint on the ill-posed inversion problem. A monthly prior was computed from operational radiosonde launches at ARM SGP, OK.

17 WIND ENERGY↗
DOE OSTI2025

Site C1a - NREL ASSIST (SN12) Thermodynamic Retrievals TROPoe / Derived Data

This dataset contains daily files with thermodynamic profiles retrieved with the optimal estimation physical retrieval TROPoe v0.12 (Turner and Löhnert 2014; Turner and Blumberg 2019; Turner and Löhnert 2021). The profiles are retrieved every 10 minutes from instantaneous observations from the NREL ASSIST-II (SN 12) infrared spectrometer. Observations are noise-filtered but not averaged in time to minimize errors due to non-uniform clouds. Additional input data in TROPoe are cloud base height (CBH), which is a combined data product that uses data from ceilometers at sites A1 and H and scanning lidars from ARM sites C1 and E37. The CBH is weighted inversely proportionally to the distance to the respective site to take into account the spatial variability of clouds (see https://github.com/StefanoWind/ASSIST_analysis/blob/main/awaken_processing/combine_cbh.py). The full pipeline for running the retrieval is available at https://github.com/StefanoWind/TROPoe_processor. Met data was not ingested. In addition to these temporally resolved input data, TROPoe requires an a priori dataset (prior) that provides mean climatological estimates of thermodynamic profiles and specifies how temperature and humidity covary with height as an input (for details see, e.g., Djalalova et al. 2022). The prior is a key component of the retrieval and provides a constraint on the ill-posed inversion problem. A monthly prior was computed from operational radiosonde launches at ARM SGP, OK.

17 WIND ENERGY↗
DOE OSTI2020

Understanding Contaminant Migration within a Dynamic River Corridor through Field Experiments and Reactive Transport Modeling

The behavior of a persistent uranium plume within an extended river corridor at the DOE Hanford site is dominantly controlled by river stage fluctuations in the adjacent Columbia River. The plume behavior is further complicated by substantial heterogeneity in physical and geochemical properties of the host aquifer sediments. Multi-scale field and laboratory experiments and reactive transport modeling were integrated to understand the complex plume behavior influenced by highly variable hydrologic and geochemical conditions in time and space. In this paper, we (1) describe multiple data sets from field-scale uranium adsorption and desorption experiments performed at our experimental well-field, (2) develop a reactive transport model that incorporates hydrologic and geochemical heterogeneities characterized from multi-scale and multi-type datasets and a surface complexation reaction network based on laboratory studies, and (3) compare the modeling and observation results to provide insights on how to refine the conceptual model and reduce prediction uncertainties. The experimental results revealed significant spatial variability in uranium adsorption/desorption behavior, while modeling demonstrated that ambient hydrologic and geochemical conditions and heterogeneities in sediment physical and chemical properties both contributed to complex plume behavior and its persistence. This research underscores the great challenges in adequately characterizing this type of site to model the reactive transport processes over scales of 10 m or more. Our analysis provides important insights into the characterization, understanding, modeling, and remediation of groundwater contaminant plumes influenced by dynamic surface water and groundwater interactions.

Chen, Xingyuan↗
DOE OSTI2022

Modeling Spatial Distribution of Snow Water Equivalent by Combining Meteorological and Satellite Data with Lidar Maps

Abstract An accurate characterization of the water content of snowpack, or snow water equivalent (SWE), is necessary to quantify water availability and constrain hydrologic and land surface models. Recently, airborne observations (e.g., lidar) have emerged as a promising method to accurately quantify SWE at high resolutions (scales of ∼100 m and finer). However, the frequency of these observations is very low, typically once or twice per season in the Rocky Mountains of Colorado. Here, we present a machine learning framework that is based on random forests to model temporally sparse lidar-derived SWE, enabling estimation of SWE at unmapped time points. We approximated the physical processes governing snow accumulation and melt as well as snow characteristics by obtaining 15 different variables from gridded estimates of precipitation, temperature, surface reflectance, elevation, and canopy. Results showed that, in the Rocky Mountains of Colorado, our framework is capable of modeling SWE with a higher accuracy when compared with estimates generated by the Snow Data Assimilation System (SNODAS). The mean value of the coefficient of determination R 2 using our approach was 0.57, and the root-mean-square error (RMSE) was 13 cm, which was a significant improvement over SNODAS (mean R 2 = 0.13; RMSE = 20 cm). We explored the relative importance of the input variables and observed that, at the spatial resolution of 800 m, meteorological variables are more important drivers of predictive accuracy than surface variables that characterize the properties of snow on the ground. This research provides a framework to expand the applicability of lidar-derived SWE to unmapped time points. Significance Statement Snowpack is the main source of freshwater for close to 2 billion people globally and needs to be estimated accurately. Mountainous snowpack is highly variable and is challenging to quantify. Recently, lidar technology has been employed to observe snow in great detail, but it is costly and can only be used sparingly. To counter that, we use machine learning to estimate snowpack when lidar data are not available. We approximate the processes that govern snowpack by incorporating meteorological and satellite data. We found that variables associated with precipitation and temperature have more predictive power than variables that characterize snowpack properties. Our work helps to improve snowpack estimation, which is critical for sustainable management of water resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The High-resolution Urban Meteorology for Impacts Dataset (HUMID) daily for the Conterminous United States

Many current gridded surface meteorological datasets are inadequate for quantifying near surface spatiotemporal variability because they do not fully represent the impacts of land surface heterogeneity. Of note, explicit representation of the spatial structure and magnitude of local urban warming are usually lacking. Here we enhance the representation of spatial meteorological variability over urban areas in the conterminous United States (CONUS) by employing the High-Resolution Land Data Assimilation System (HRLDAS), which accounts for the fine-scale impacts of spatiotemporally varying land surfaces on weather. We also synthesize in situ meteorological data including local mesonets to create a 1 km grid spacing model-observation fusion product spanning 1981-2018 over the CONUS. Daily maximum, minimum, and mean values for a variety of temperature estimates, humidity, and surface energy budget terms, among others, are included. This High-resolution Urban Meteorology for Impacts Dataset (HUMID) will be useful for studies examining spatial variability of near surface meteorology and the impacts of urban heat islands across many disciplines including epidemiology, ecology, and climatology.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Quantifying Microstructure Variability in Laser Powder Bed Fusion 316 L Stainless Steel Microstructures with Spatial Statistics

Here, we have explored data-driven methods for material microstructure quantification that improve sensitivity to microstructural changes compared to traditional approaches. The methods integrate multiple microstructural properties, including grain morphology, crystallographic orientation, and material phase information. The simpler method employs maps of the Euclidean distance transformation metric to evaluate the morphology of grain boundary networks. The more intensive approach employs generalized spherical harmonic mapping for crystallographic orientations, per-pixel phase information, and a variational auto-encoder for dimensionality reduction and results in a multidimensional clustering of by microstructure similarity. Applied to an experimental dataset of additively manufactured steel, both methods detected slight variations in samples produced under nominally identical processing conditions. Both methods were able to distinguish between samples from multiple (nominally identical) builds, while the generalized spherical harmonics-based method could additionally cluster data samples rotated at two orientations on the build plate. The improved sensitivity of the methods, demonstrated through comparison with traditional microstructure characterization techniques, offers advantages for microstructure quantification and comparisons in advanced manufacturing applications.

SS316L↗
DOE OSTI2020

Assessment of Spatiotemporal Variability of Evapotranspiration and Its Governing Factors in a Mountainous Watershed at the East River, Colorado, Water: Dataset

This data package contains simulation results of daily evapotranspiration for 17 locations of meteorological stations with different precipitation, air temperature and vegetation within the East River Watershed, Colorado (CLMResult.csv). Daily precipitation data is included for reference. These are the main results of the paper Tran, 2019. Meteorological stations names, latitude and longitude coordinates of meteorological stations, types of lands from the National Land Cover Database, and a comparison with the community land model (CLM) data are also included (Met_LC.csv). The purpose of this data is to analyze the spatio-temporal variations of evapotranspiration at the East River Watershed and understand the factors that control these variations. More information regarding the study, methods, and findings can be found in the Related Reference paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Trends and Drivers of Terrestrial Sources and Sinks of Carbon Dioxide: An Overview of the TRENDY Project

The terrestrial biosphere plays a major role in the global carbon cycle, and there is a recognized need for regularly updated estimates of land-atmosphere exchange at regional and global scales. An international ensemble of Dynamic Global Vegetation Models (DGVMs), known as the “Trends and drivers of the regional scale terrestrial sources and sinks of carbon dioxide” (TRENDY) project, quantifies land biophysical exchange processes and biogeochemistry cycles in support of the annual Global Carbon Budget assessments and the REgional Carbon Cycle Assessment and Processes, phase 2 project. DGVMs use a common protocol and set of driving data sets. A set of factorial simulations allows attribution of spatio-temporal changes in land surface processes to three primary global change drivers: changes in atmospheric CO 2 , climate change and variability, and Land Use and Land Cover Changes (LULCC). Here, we describe the TRENDY project, benchmark DGVM performance using remote-sensing and other observational data, and present results for the contemporary period. Simulation results show a large global carbon sink in natural vegetation over 2012–2021, attributed to the CO 2 fertilization effect (3.8 ± 0.8 PgC/yr) and climate (–0.58 ± 0.54 PgC/yr). Forests and semi-arid ecosystems contribute approximately equally to the mean and trend in the natural land sink, and semi-arid ecosystems continue to dominate interannual variability. The natural sink is offset by net emissions from LULCC (–1.6 ± 0.5 PgC/yr), with a net land sink of 1.7 ± 0.6 PgC/yr. Despite the largest gross fluxes being in the tropics, the largest net land-atmosphere exchange is simulated in the extratropical regions.

58 GEOSCIENCES↗
DOE OSTI2026

Data-based filtered dissipation rate modelling for multi-modal turbulent combustion: evaluating a priori model generalizability

Manifold-based models offer a computationally efficient alternative to directly transporting the thermochemical state in computational simulations of turbulent reacting flows, projecting the high-dimensional thermochemical state-space onto a low-dimensional manifold. Recent efforts have yielded a manifold-based model applicable to multi-modal combustion, enabling reconstruction of the thermochemical state from solutions to two-dimensional manifold equations in mixture fraction and generalized progress variable that are parameterised by three scalar dissipation rates. In coarse-grained simulations such as Large Eddy Simulation (LES), closure of the multi-modal manifold equations and subfilter variances/covariance requires closure of three filtered scalar dissipation rates. Here, the present work adopts a data-based approach, providing closure for the three filtered scalar dissipation rates via deep neural networks (DNNs). High-fidelity datasets corresponding to an autoigniting n-dodecane jet flame and a bluff body swirl-stabilized confined lifted spray flame of two aviation fuels (Jet-A and C1) with different ignition propensities are leveraged to generate training data that spans a diverse range of thermodynamic conditions and combustion modes, including low- and high-temperature ignition regimes in addition to premixed and nonpremixed behaviour. A final DNN model is trained to enforce inherent physical constraints by learning nonlinear functional transformations of the three filtered scalar dissipation rates. The generalizability of this constrained DNN model is demonstrated a priori via conditional statistics evaluated on the lifted spray flame with C1–a configuration that had not been included in the training data. Excellent DNN agreement with conditional DNS statistics is observed, and integrated gradients are computed to identify the most sensitive input variables. The similarity of the marginal PDFs of the most informative input variables and outputs across configurations are quantified via the Wasserstein metric, demonstrating that data-based models may successfully generalize to unseen parametric conditions so long as the most informative input variables share similar distributions across training and testing datasets.

Data-based modelling↗