SEARCH · Engineering Papers

Results for “Performance modeling”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Segmentation and Classification of Fission as Pores in Reactor Irradiated Annular U–10Zr Metallic Fuel Using Machine Learning Models

Metallic fuels, particularly U—10Zr, are promising candidates for next-generation sodium-cooled fast reactors. Irradiation of nuclear fuels in reactors can lead to the formation of solid and gas fission product which subsequently forms microstructural pores, deteriorating fuel performance. Due to the massive amount of pores and complex phases formed, a quantitative description of fission gas pores is not yet available, preventing the development of microstructure-informed fuel performance modeling for fuel qualification. This paper applied a pre-trained deep learning model to ~10,260 high magnification scanning electron microscopy images. This method increased the accuracy of fission gas pore segmentation and allows statistical features to be extracted which cannot be achieved manually. A pre-trained decision tree model worked on the segemenation results and further classified the pores into different categories to produce a correlation between the pores, movement of lanthanides, and temperature gradient during irradiation. Finally, this paper emphasizes the potentials of machine learning models to accelerate fuel research, development, and qualification for advanced reactors.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Digital polycrystalline microstructure generation using diffusion probabilistic models

Accurate micromechanical simulation of polycrystalline materials requires a realistic digital representation of the grain scale microstructure. Here, this work demonstrates the use of a generative diffusion probabilistic model for synthesizing single phase polycrystalline realizations. The model performs well and is capable of producing realistic microstructures consisting of not just simple equiaxed structures but also structures exhibiting more complex spatial arrangements. Masked microstructure generation reveals that the model is context aware of morphological descriptors which may be encoded in the latent space. Training on more diverse data sets, with scaled up architectures, may enable development of future models capable of synthesizing even more complex microstructural features.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Computational insights into hydrogen adsorption energies on medium-entropy oxides

High entropy oxides (HEOs) have emerged as promising catalysts for several important chemical transformations including alkane activation. Hydrogen adsorption energy (HAE) has been used as a key descriptor for many reactions including methane C–H activation and hydrogen evolution reactions. Hence, understanding the relationship between HAEs and the surface chemistry of HEO surfaces could lay the foundation for meaningful correlations among methane C–H activation, HAE, and the complex, local environment of HEO surfaces. Here, we used a medium-entropy oxide as a prototypical system – Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O with a rock-salt structure – to interrogate these relationships. We sampled 2000 different surfaces of its (100) plane and calculated the HAEs at randomly chosen surface O sites using density functional theory (DFT). Our analysis of the 2000 data points reveals that the HAEs at the surface O sites are significantly influenced by the local environment around the adsorption sites, particularly the nature of the metal atom directly below the surface O site where H adsorbs. After comparing several popular graph-neural-network-based machine learning models, we found that the DimeNet++ model performed best achieving satisfactory accuracy in predicting HAEs for both Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O and slightly varied compositions. Our work underscores the promise of such models and the need for further refinement to address the complexity of HEOs.

Song, Haohong [Vanderbilt Univ., Nashville, TN (Un↗

DOE OSTI2024

Phasor-Domain Modeling of Inverter Based Resources Considering Unbalanced Grid Faults

A significant increase in inverter-based distributed energy resources (DERs) is expected in distribution systems of the near future. The latest phasor modeling approach of DERs with emerging control technologies can capture relevant dynamics in large-scale three-phase distribution systems with unbalanced construction. However, there is a lack of appropriate phasor models to deal with unbalanced fault scenarios. As such, this paper describes per-phase phasor modeling approach appropriate for unbalanced grid disturbance studies in distribution systems with high penetration of DERs. The overall modeling performance of representative DERs is simulated in phasor domain GridLAB-D environment and validated against controller hardware-in-the loop (CHIL) testing or electromagnetic transient (EMT) based switching model simulation in PSCAD with test cases including different unbalanced grid faults. The high accuracy retained from the simulation verifies the effectiveness of the proposed phasor modeling approach considering interactions between positive and negative sequence signals.

Chen, Zhe↗

DOE OSTI2025

Heat Transfer in Void Generating Foam Decomposition: Further Development

Continued development of the additive conductivity material model, used to simulate changes in heat transfer that occurs in void generating foam decomposition, has resulted in an improved model and new features. The previous version of the model was calibrated against the Aria Bulk Fluid Element (BFE) solution and proposed a third-order polynomial correction term best captured the increased heat transfer due to voids in the foam. An investigation of the Fuego Conjugate Heat Transfer (CHT) and Aria BFE solutions at several geometries revealed the CHT solution and BFE solution had differing behavior across length scales, especially at smaller scales. Five calibration studies, using the Fuego CHT as the calibration data, were carried out with polynomial functions of 4-th, 3-rd, 2-nd, 1-st and 0-th orders to determine the best correction function that generalized well across length scales. Each polynomial function was calibrated/trained on six different sized geometries and then tested on three uniquely sized geometries. This study revealed that the 1-st order additive conductivity model performed the best. A new feature of void formation scaling was implemented to more realistically capture the heat transfer as voids are created. A scaling term was added to the model to activate the conductivity correction as decomposition progresses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Quantifying Leaf Chlorophyll Concentration of Sorghum from Hyperspectral Data Using Derivative Calculus and Machine Learning

Leaf chlorophyll concentration (LCC) is an important indicator of plant health, vigor, physiological status, productivity, and nutrient deficiencies. Hyperspectral spectroscopy at leaf level has been widely used to estimate LCC accurately and non-destructively. This study utilized leaf-level hyperspectral data with derivative calculus and machine learning to estimate LCC of sorghum. We calculated fractional derivative (FD) orders starting from 0.2 to 2.0 with 0.2 order increments. Additionally, 43 common vegetation indices (VIs) were calculated from leaf spectral reflectance factor to make comparisons with reflectance-based data. Within the modeling pipeline, three feature selection methods were assessed: Pearson’s correlation coefficient (PCC), partial least squares based variable importance in the projection (VIP), and random forest-based mean decrease impurity (MDI). Finally, we used partial least squares regression (PLSR), random forest regression (RFR), support vector regression (SVR), and extreme learning regression (ELR) to estimate the LCC of sorghum. Results showed that: (1) increasing derivative order can show improved model performance until certain order for reflectance-based analysis; however, it is inconclusive to state that a particular order is optimal for estimating LCC of sorghum; (2) VI-based modeling outperformed derivative augmented reflectance factor-based modeling; (3) mean decrease impurity was found effective in selecting sensitive features from large feature space (reflectance-based analysis), whereas simple Pearson’s correlation coefficient worked better with smaller feature space (VI-based analysis); and (4) SVR outperformed all other models within reflectance-based analysis; alternatively, ELR with VIs from original reflectance yielded slightly better results compared to all other models.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Toolpath Optimization of Polymer Composite Additive Manufacturing AM Printed Mold to Improve Performance for Compression Molding Applications

This study explores the optimization of toolpaths for short fiber polymer composite additive manufacturing (AM) printed molds in compression molding applications, an emerging trend driven by advancements in 3D printing technology. AM printed molds offer reduced tooling costs and greater design flexibility, particularly for prototyping and low-volume production. The proposed optimization approach evaluates mold performance using two key metrics: deformation and shape accuracy. Multiple toolpaths are generated, and finite element (FE) simulations capture fiber orientation and material properties, which are then integrated into a mechanical performance model. Shape accuracy is assessed by comparing the deformed mold shape with the original using surface normals as a descriptor. The analysis identifies the toolpath that delivers the best overall performance, establishing it as the most suitable option for achieving optimal mold characteristics in compression molding applications.

Limaye, Madhura [ORNL]↗

DOE OSTI2025

Moltensaltpropnet

MoltenSaltPropnet is a physics-informed machine learning framework that aims to predict the thermophysical properties of molten fluoride and chloride salt mixtures, which are crucial for the design and safety of Generation IV molten salt reactors. The code processes data from the Molten-Salt Thermal Properties Database (MSTDB-TP) and the Janz compendium, converting critically evaluated correlations into fast, differentiable surrogate models for density, viscosity, thermal conductivity, and heat capacity across 448 distinct salt systems. The implementation consists of several key components: 1. Data Curation: The code parses and cleans the raw data, normalizing elemental mole fractions and extracting relevant regression coefficients for various thermophysical properties. 2. Feature Engineering: It generates fixed-length numerical descriptors that encapsulate the composition and temperature, incorporating polynomial interaction terms and dimensionality-reduction techniques to optimize model performance. 3. Coefficient Learning: Four different machine learning architectures are employed: a deep residual network (ResNet), a Kolmogorov–Arnold network (KAN), a sparsity-inducing neural network (SNN), and classical regression models. Each model learns to predict coefficients that define the temperature-dependent correlations for the thermophysical properties. 4. Property Reconstruction: The predicted coefficients are used to compute temperature-dependent property values, ensuring positivity and monotonic trends through a composite loss function that enforces physical constraints. 5. User Interface: An open-source web application enables users to filter the database, train task-specific models, and visualize the results, allowing for rapid exploration of candidate salt mixtures. MoltenSaltPropnet bridges the gap between limited experimental data and high-fidelity reactor simulations, providing a powerful tool for researchers in the field of molten salt reactors and advanced nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

DOE OSTI2023

Quantum Neural Networks: Issues, Training, and Applications

Our work in the field aims at explaining the limitations and expressive power of Quantum Machine Learning models, as well as finding feasible training algorithms that could be implemented in near-term Quantum Computers. The promise of Quantum Machine Learning is that by incorporating quantum effects, such as entanglement, into machine learning models researchers can improve model performance and understand more complex datasets. This pledge is particularly pronounced in the design of Quantum neural networks (QNNs), a promising framework for creating quantum algorithms, that promise to outperform classical models by combining the speedups of quantum computation with the widespread successes of deep learning. We show that applying this approach alone to quantum deep learning is problematic given that an excess of entanglement between the hidden and visible layers can destroy the predictive power of our QNN models. We address the barren plateau problem by suggesting the use of a generative, unbounded, nonlinear loss function with simple gradients. The loss function quantifies how much the quantum states generated by the QNNs differ from the data and the goal during training is to minimize it. Finally, we showcase how to use generative training to construct a "classical-quantum" neural network to accurately interpolate between the ground states of a Molecular Hamiltonian, a central question in Quantum Chemistry.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Green AI: Insights Into Deep Learning's Looming Energy Efficiency Crisis

As demands grow to integrate artificial intelligence into every aspect of industry, commerce, and life, deep learning's exploding energy cost has become a looming crisis, making AI systems a salient energy-efficiency challenge. One might expect that doubling a neural network's size would halve its error rate, or at least allow it to achieve greater performance given the same amount of time and energy. I will present clear and substantial scientific evidence which indicates that not only is this intuition wildly wrong, but that neural networks scale so poorly that to increase deep learning performance by only a small fraction can easily require an order of magnitude or more increase in computational resources and energy. Further, the marginal trade-off price of to increase model performance rapidly explodes as performance targets are increased. To address this challenge, I will provide a toolkit of techniques that can be applied today to mitigate the inefficiency of modern deep learning. And, I will conclude by illuminating a practical path forward towards efficient, Green AI.

artificial intelligence↗

DOE OSTI2021

Predicting measures of soil health using the microbiome and supervised machine learning

Soil health encompasses a range of biological, chemical, and physical soil properties that sustain the commercial and ecological value of agroecosystems. Monitoring soil health requires a comprehensive set of diagnostics that can be cost-prohibitive for routine analyses. The soil microbiome provides a rich source of information about soil properties, which can be assayed in a high-throughput, cost-effective way. We evaluated the accuracy of random forest (RF) and support vector machine (SVM) regression and classification models in predicting 12 measures of soil health, tillage status, and soil texture from 16S rRNA gene amplicon data with an operationally relevant sample set. We validated the efficacy of the best performing models against independent datasets and also tested best practices for processing microbiome data for use in machine learning. Soil health metrics could be predicted from microbiome data with the best models achieving a Kappa value of ~0.65, for categorical assessments, and a R2 value of ~0.8, for numerical scores. Biological health ratings were better predicted than chemical or physical ratings. Validation with independent datasets revealed that models had general predictive value for soil properties, including yield. The ecological profiles of several taxa important for model accuracy matched the observed relationships with soil health, including Pyrinomonadaceae, Nitrososphaeraceae, and Candidatus Udeaobacter. Models trained at the highest taxonomic resolution proved most accurate, with losses in accuracy resulting from rarefying, sparsity filtering, and aggregating at higher taxonomic ranks. Furthermore, our study provides the groundwork for developing scalable technology to use microbiome-based diagnostics for the assessment of soil health.

16S rRNA gene↗

DOE OSTI2022

Prediction of Self-Diffusion in Binary Fluid Mixtures Using Artificial Neural Networks

Artificial neural networks (ANNs) were developed to accurately predict the self-diffusion constants for individual components in binary fluid mixtures. The ANNs were tested on an experimental database of 4328 self-diffusion constants from 131 mixtures containing 75 unique compounds. The presence of strong hydrogen bonding molecules may lead to clustering or dimerization resulting in non-linear diffusive behavior. To address this, self- and binary association energies were calculated for each molecule and mixture to provide information on intermolecular interaction strength and were used as input features to the ANN. An accurate, generalized ANN model was developed with an overall average absolute deviation of 4.1%. Forward input feature selection reveals the importance of critical properties and self-association energies along with other fluid properties. Additional ANNs were developed with subsets of the full input feature set to further investigate the impact of various properties on model performance. The results from two specific mixtures are discussed in additional detail: one providing an example of strong hydrogen bonding and the other an example of extreme pressure changes, with the ANN models predicting self-diffusion well in both cases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Modeling the Sources and Transport Processes During Extreme Ammonia Episodes in the U.S. Corn Belt

Abstract Atmospheric ammonia (NH 3 ) is the primary form of reactive nitrogen (N r ) and a precursor of ammonium (NH 4 + ) aerosols. Ammonia has been linked to adverse impacts on human health, the loss of ecosystem biodiversity, and plays a key role in aerosol radiative forcing. The midwestern United States is the major NH 3 source in North America because of dense livestock operations and the high use of synthetic nitrogen fertilizers. Here, we combine tall‐tower (100 m) observations in Minnesota and Weather Research and Forecasting model coupled with Chemistry (WRF‐Chem) modeling to investigate high and low NH 3 emission episodes within the U.S. Corn Belt to improve our understanding of the distribution of emission sources and transport processes. We examined observations and performed model simulations for cases in February through November of 2017 and 2018. The results showed the following: (1) Peak emissions in November 2017 were enhanced by above‐normal air temperatures, implying a Q 10 (i.e., the change in NH 3 emissions for a temperature increase of 10°C) of 2.5 for emissions. (2) The intensive livestock emissions rom northern Iowa, approximately 400 km away from the tall tower, accounted for 17.6% of the abundance in tall‐tower NH 3 mixing ratios. (3) Ammonia mixing ratios in the innermost domain 3 frequently (i.e., 336 hr, 48% of November 2017) exceeded 5.3 ppb, an important air quality health standard. (4) In November 2017, simulated NH 3 net ecosystem exchange (the difference between NH 3 emissions and dry deposition) accounted for 60–65% of gross NH 3 emissions for agricultural areas and was 2.8–3.1 times the emissions of forested areas. (5) We estimated a mean annual NH 3 net ecosystem exchange of 1.60 ± 0.06 nmol · m −2 · s −1 for agricultural lands and −0.07 ± 0.02 nmol · m −2 · s −1 for forested lands. These results imply that future warmer fall temperatures will enhance agricultural NH 3 emissions, increase the frequency of dangerous NH 3 episodes, and enhance dry NH 3 deposition in adjacent forested lands.

Hu, Cheng↗

DOE OSTI2026

Deep Learning Reconstruction of Daily Soil CO 2 Efflux Reveals Biogeochemical Insights and Reduces Annual Estimate Uncertainty Despite Limited Daily Predictability

Soil CO 2 efflux is commonly measured monthly or seasonally, leaving daily dynamics poorly resolved and contributing to global estimation uncertainty. We trained a single Long Short-Term Memory (LSTM) model to predict daily soil CO 2 efflux across 82 globally distributed sites in COSORE, with 0.2%–46.9% daily data coverage from 2003 to 2020. Despite using far fewer sites than are typically used to train a single deep learning model, with observations biased toward temperate mesic sites, the LSTM model performed well at approximately one-third of sites, reconstructed nearly 2 decades of daily efflux, and outperformed commonly used approaches for estimating daily efflux when applied to the same data set. Performance was weakest at pronounced peaks and troughs and at non-temperate sites with <1.5 years of observations and irregular data patterns. Nevertheless, annual efflux from reconstructed daily data had <40% error even at underperforming sites, substantially improving estimates derived from monthly and seasonal sampling (maximum errors of 95% and 136%, respectively). Temperature sensitivity (Q 10 ) estimated from reconstructed daily predictions closely matched estimates from daily observations, whereas Q 10 values derived from monthly or seasonal observations deviated substantially, suggesting that coarse temporal sampling may contribute to uncertainty in reported Q 10 values. Consistent daily reconstructions further enabled trend analyses for well-performing, predominantly temperate sites and showed increasing soil CO 2 efflux at most sites from 2003 to 2020, with more variable summer trends. Despite limitations, these results demonstrate the potential of LSTM models to reconstruct daily soil CO 2 efflux and reduce estimation uncertainties from sparse observations.

Smykalov, Valerie [Pennsylvania State University, ↗

DOE OSTI2026

Object-Based Evaluation of Dynamical and Statistical Downscaled Precipitation Products over CONUS

High-resolution precipitation data, generated through dynamical downscaling (DD) or statistical downscaling (SD) of global climate model output, provide critical information for regional climate assessment and adaptation planning. Most downscaling development and validation have focused on accurate gridscale precipitation construction and ignored the spatial structure of precipitation across model grids and at the event scale. However, many applications, e.g., hydrologic modeling and the analysis using the downscaled precipitation, require a reasonable representation of the spatial structure of precipitation within watersheds. Therefore, a set of standard metrics to evaluate the representation of the spatial structure of individual storms across diverse downscaled precipitation products is desired. To address this need, we conducted an object-based evaluation of precipitation in decades-long DD and SD products over the contiguous United States (CONUS). Specifically, we evaluate their ability to reproduce various features of precipitation objects in the observations: total volume, precipitation area, peak intensity, and spatial structure. Multiple metrics (bias, Perkins score, and nonparametric statistical tests) are used to quantify model performance. Our evaluation reveals notable variations in performance among individual products across different climate zones and seasons, as well as between extreme and nonextreme events. In general, most DD products exhibit balanced performance across the four precipitation object features, while SD products vary more significantly in their performance across products. Based on this comprehensive evaluation, we provide guidance on choosing downscaled products for specific regions, seasons, and precipitation object features. These findings and recommendations can inform precipitation-relevant modeling and analysis over CONUS, guide future downscaling technique developments, and provide actionable information for climate impact assessment and adaptation.

Downscaling↗

DOE OSTI2026

Object-Based Evaluation of Dynamical and Statistical Downscaled Precipitation Products over CONUS

Environmental sciences↗

DOE OSTI2020

Performance Characterization of a Natural Gas–Air Rotating Detonation Engine

An experimental study of a rotating detonation engine (RDE) operating with natural gas and air at elevated chamber pressures and air preheat temperatures was conducted to quantify its performance at conditions representative of land-based power generation gas turbine engines. Here, the thrust produced by the combustor was measured to characterize its work output potential. High-frequency pressure transducers and broadband chemiluminescence measurements of the flame provided information about the wave structure and dynamics. Analysis of common performance metrics demonstrated the necessity of normalizing any RDE performance parameter by the driving system potential, typically the reactant manifold pressure. Application of a thermodynamic performance model to a generic RDE identified the area ratio between the RDE exhaust and injection throats as the primary parameter affecting delivered pressure gain. The model was further applied to draw comparison with experimental measurements of net pressure gain for identical flow conditions. Only one of the two tested injector configurations followed the predicted trends, suggesting that performance of the second was governed by physical processes other than the reactant thermodynamics. Although an absolute pressure gain was not demonstrated, it is promising that the natural gas–air RDE delivered up to 90% of the theoretical performance.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2023

Autonomous Inversion of In Situ Deformation Measurement Data for Injection-Induced Stress Change

Geologic carbon storage (GCS) is likely to play a key part of the global effort to dramatically reduce CO2 emissions and perhaps even reduce atmospheric CO2 concentrations through carbon negative operations. A critical part of effort to commercialize and widely deploy this technology is developing the capability to rapidly assimilate real-time monitoring data into a form that will enable site operators to make decisions to manage the safe and efficient operations. Two of the risks associate with GCS are the risk of inducing fractures in the sealing formations that can create leakage pathways and the risk of inducing earthquakes of sufficient magnitude to cause public concern, property damage, or safety risks. To properly manage these risks the site operator needs to know the initial state of stress, the change in stress induced by injection, and the relationship between operational parameters such as injection rate and pressure and the change in stress. Current methods of estimating the change in stress require choosing the type of constitutive model and the model parameters based on core, log, and geophysical data during the characterization phase, with little feedback from operational observations to validate or refine these choices. These characterization methods interrogate the geologic formations using length scales, loading rates or magnitudes that are quite different from those encountered by the actual storage system. It is shown that errors in the assumed constitutive response, even when informed by laboratory tests on core samples, are likely to be common, large, and underestimate the magnitude of stress change caused by injection. Recent advances in borehole-based strain instruments and borehole and surface-based tilt and displacement instruments have now enabled monitoring of the deformation of the storage system throughout its operational lifespan. This data can enable validation and refinement of the knowledge of the geomechanical properties and state of the system, but brings with it a challenge to transform the raw data into actionable knowledge. We demonstrate a method that uses automatic differentiation and a finite-element based geomechanical model perform a gradient-based deterministic inversion of geomechanical monitoring data. This approach allows autonomous integration of the instrument data without the need for time consuming manual interpretation and selection of updated model parameters. Furthermore, only isotropic linear elasticity is considered in this paper, the approach presented is very flexible as to what type of geomechanical constitutive response can be used. The approach is easily adaptable to nonlinear physics-based constitutive models to account for common rock behaviors such as creep and plasticity. The approach also enables training of machine learning-based constitutive models by allowing back propagation of errors through the finite element calculations. This enables strongly enforcing known physics, such as conservation of momentum and continuity, while allowing data-driven models to learn the truly unknown physics such as the constitutive or petrophysical responses.

Burghardt, Jeffrey A.↗