Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Prediction Accuracy”

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.

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

At least 1,063 records · Page 59

Assessing High Burnup U-19Pu-10Zr Fuel Performance against Historical and Modeled Behavior

Advancing the deployment of sodium-cooled fast reactors (SFRs) requires thorough testing of metallic fuel pins under accident conditions to establish safe operational limits of high burnup fuel. To conduct transient testing, a comprehensive understanding of steady-state fuel behavior obtained through both experimental characterization and accurate predictive capabilities is needed. This study comparatively assesses the steady-state irradiation performance of two high burnup U-19Pu-10Zr fuel pins, DP-36 and DP-40, irradiated under prototypic fast reactor conditions in preparation for planned safety testing at the Transient Reactor Test Facility. Since DP-40 was designated for use in the test and DP-36 serves as its sibling pin, non-destructive, engineering-scale post-irradiation examinations (PIE) were conducted on both pins while destructive examinations were performed exclusively on DP-36. The results were then assessed against historical performance data from similar fuel pins irradiated in the Experimental Breeder Reactor-II. Additionally, the steady-state irradiation of each pin was modeled using the BISON fuel performance code to assess the accuracy of current modeling capabilities in predicting the baseline irradiation behavior. Non-destructive examinations included neutron radiography to measure fuel column elongation, gamma scanning to verify pin integrity and fission product migration, and profilometry to assess dimensional changes. Benchmarking against existing PIE data revealed consistent patterns in axial fuel column growth and cladding diametral strain, though both pins exhibited longer low-density “fluff” structures, which can have implications for core reactivity and source term calculations. Destructive examinations on DP-36 included fission gas release analysis and sectioning for optical microscopy, which showed more complex constituent redistribution patterns than the traditionally accepted 3-ring model. The axial evolution of fractional areas and porosities of each of the redistributed zones were quantified and presented. Modeling comparisons showed agreement in fractional fission gas release but consistently overestimated axial and radial swelling and disagreed with measured axial porosity patterns. These conservative overpredictions suggested that the pins would appear closer to failure or operational limits at the start of transient tests, potentially leading to higher strain accumulation during the transient. While conservative estimates provide safety margins, they can negatively impact fuel economics. A review of the swelling models identified areas for improvement in the gaseous swelling, solid swelling, and fuel hot-pressing models when applied to ternary fuel. The results of this study highlight the critical importance of conducting pre-test characterization on both test and sibling pins to accurately capture steady-state fuel behavior, providing a precise baseline for post-test evaluations and essential inputs for transient modeling of the planned experiments. The analysis also revealed significant data gaps that require further investigation to enhance the understanding and prediction of fuel swelling and pore dynamics. Collecting comprehensive data across different irradiation conditions, burnup levels, and fuel compositions are essential for refining existing models and developing mechanistic models for both binary and ternary metallic fuels, ultimately improving the integration of modeling and experimental approaches in accident testing.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction

Accurate determination of the electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely capturing electron correlation, particularly in predicting band gaps. We introduce a systematic methodology to enhance the accuracy of diffusion Monte Carlo (DMC) simulations for both ground and excited states, focusing on LiCoO 2 as a case study. By employing a selected configuration interaction (sCI) approach, we demonstrate the capability to optimize wavefunctions beyond the constraints of single-reference DFT+U trial wavefunctions. Here, we show that the sCI framework enables accurate prediction of band gaps in LiCoO 2 , closely aligning with experimental values and substantially improving traditional computational methods. The study uncovers a nuanced mixed state of t 2g and e g orbitals at the band edges that is not captured by conventional single-reference methods, further elucidating the limitations of PBE+U in describing d-d excitations. Our findings advocate for the adoption of beyond-DFT methodologies, such as sCI, to capture the essential physics of excited-state wavefunctions in strongly correlated materials. The improved accuracy in band gap predictions and the ability to generate more reliable trial wavefunctions for DMC calculations underscore the potential of this approach for broader applications in the study of correlated oxides. This work not only provides a pathway for more accurate simulations of electronic structures in complex materials but also suggests a framework for future investigations of the excited states of other challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physics‐Informed Machine Learning for Inverse Design of Optical Metamaterials

Optical metamaterials manipulate light through various confinement and scattering processes, offering unique advantages like high performance, small form factor and easy integration with semiconductor devices. However, designing metasurfaces with suitable optical responses for complex metamaterial systems remains challenging due to the exponentially growing computation cost and the ill‐posed nature of inverse problems. To expedite the computation for the inverse design of metasurfaces, a physics‐informed deep learning (DL) framework is used. A tandem DL architecture with physics‐based learning is used to select designs that are scientifically consistent, have low error in design prediction, and accurate reconstruction of optical responses. The authors focus on the inverse design of a representative plasmonic device and consider the prediction of design for the optical response of a single wavelength incident or a spectrum of wavelength in the visible light range. The physics‐based constraint is derived from solving the electromagnetic wave equations for a simplified homogenized model. The model converges with an accuracy up to 97% for inverse design prediction with the optical response for the visible light spectrum as input, and up to 96% for optical response of single wavelength of light as input, with optical response reconstruction accuracy of 99%.

Sarkar, Sulagna↗

E(n)-Equivariant cartesian tensor message passing interatomic potential

Machine learning potential (MLP) has been a popular topic in recent years for its capability to replace expensive first-principles calculations in some large systems. Meanwhile, message passing networks have gained significant attention due to their remarkable accuracy, and a wave of message passing networks based on Cartesian coordinates has emerged. However, the information of the node in these models is usually limited to scalars, and vectors. In this work, we propose High-order Tensor message Passing interatomic Potential (HotPP), an E(n) equivariant message passing neural network that extends the node embedding and message to an arbitrary order tensor. By performing some basic equivariant operations, high order tensors can be coupled very simply and thus the model can make direct predictions of high-order tensors such as dipole moments and polarizabilities without any modifications. The tests in several datasets show that HotPP not only achieves high accuracy in predicting target properties, but also successfully performs tasks such as calculating phonon spectra, infrared spectra, and Raman spectra, demonstrating its potential as a tool for future research.

97 MATHEMATICS AND COMPUTING↗

Discovery of Stable Surfaces with Extreme Work Functions by High‐Throughput Density Functional Theory and Machine Learning

Abstract The work function is the key surface property that determines the energy required to extract an electron from the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures, and electron emission devices. This work presents a high‐throughput workflow using density functional theory (DFT) to calculate the work function and cleavage energy of 33,631 slabs (58,332 work functions) that are created from 3,716 bulk materials. The number of calculated surface properties surpasses the previously largest database by a factor of ≈27. Several surfaces with an ultra‐low (<2 eV) and ultra‐high (>7 eV) work function are identified. Specifically, the (100)‐Ba‐O surface of BaMoO 3 and the (001)‐F surface of Ag 2 F have record‐low (1.25 eV) and record‐high (9.06 eV) steady‐state work functions. Based on this database a physics‐based approach to featurize surfaces is utilized to predict the work function. The random forest model achieves a test mean absolute error (MAE) of 0.09 eV, comparable to the accuracy of DFT. This surrogate model enables rapid predictions of the work function (≈ 10 5 faster than DFT) across a vast chemical space and facilitates the discovery of material surfaces with extreme work functions for energy conversion and electronic device applications.

97 MATHEMATICS AND COMPUTING↗

The Geothermal Artificial Intelligence for geothermal exploration

Exploration of geothermal resources involves analysis and management of a large number of uncertainties, which makes investment and operations decisions challenging. Remote Sensing (RS), Machine Learning (ML) and Artificial Intelligence (AI) have potential in managing the challenges of geothermal exploration. In this paper, we present a methodology that integrates RS, ML and AI to create an initial assessment of geothermal potential, by resorting to known indicators of geothermal areas namely mineral markers, surface temperature, faults and deformation. We demonstrated the implementation of the method in two sites (Brady and Desert Peak geothermal sites) that are close to each other but have different characteristics (Brady having clear surface manifestations and Desert Peak being a blind site). Here, we processed various satellite images and geospatial data for mineral markers, temperature, faults and deformation and then implemented ML methods to obtain pattern of surface manifestation of geothermal sites. We developed an AI that uses patterns from surface manifestations to predict geothermal potential of each pixel. We tested the Geothermal AI using independent data sets obtaining accuracy of 92-95%; also tested the Geothermal AI trained on one site by executing it for the other site to predict the geothermal / non-geothermal delineation, the Geothermal AI performed quite well in prediction with 72-76% accuracy.

15 GEOTHERMAL ENERGY↗

Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics

The use of molten salts as coolants, fuels, and tritium breeding blankets in the next generation of fission and fusion nuclear reactors benefits from furthering the characterization of the molecular structure of molten halide salts, paving the way to predictive capability of the chemical and thermophysical properties of molten salts. Due to its neutronic, chemical, and thermochemical properties, 2 Li F - Be F 2 is a candidate molten salt for several fusion- and fission-reactor designs. We performed neutron and x-ray total-scattering measurements to determine the atomic structure of liquid 2 Li F - Be F 2 . We also performed and neural-network molecular-dynamics simulations to predict the structure obtained by neutron- and x-ray-diffraction experiments. The use of machine learning provides improvements to the efficiency in predicting the structure at a longer length scales than is achievable with simulations at significantly lower computational expense while retaining near accuracy. We found that the NNMD simulations accurately predicted the Be F 4 2 − oligomer formations seen in the experimental first-structure-factor peak. Our combination of high-resolution measurements with large-scale molecular dynamics provided an avenue to explore and experimentally verify the intermediate-range ordering beyond the first-nearest neighbor that has posed too many experimental and computational challenges in previous works. With a deeper understanding of the salt structure and ion ordering, the evolution of salt chemistry over the lifetime of a reactor can be better predicted, which is crucial to the licensing and operation of advanced fission and fusion reactors that employ molten salts. To this end, this work will serve as a reference for future studies of salt structure and macroscopic properties with and without the addition of solutes. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Accurate Electron-Phonon Interactions from Advanced Density Functional Theory

Electron-phonon coupling (EPC) is key to understanding charge transport, band renormalization, and superconductivity in energy materials, including correlated transition-metal oxides, ferroelectric perovskites, optoelectronic semiconductors, and phonon-mediated superconductors. Although first-principles density functional theory (DFT)-based EPC calculations are used widely, their predictive power is limited by the accuracy, transferability, and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex 𝑑- and 𝑓-electron materials, where beyond-DFT approaches and additional corrections, such as the Hubbard 𝑈, are commonly invoked. Here, using the examples of Co⁢O and Ni⁢O, we show how the 𝑟 2 SCAN density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of Hubbard 𝑈 parameters. We also find that 𝑟 2 SCAN successfully describes the subtle interplay between ionic and covalent bonding, and strong EPC effects in the low-temperature rhombohedral phase of the prototypical ferroelectric Ba⁢Ti⁢O 3 , without requiring Hubbard 𝑈 and intersite 𝑉 corrections. We further demonstrate the ability of 𝑟 2 SCAN to accurately model the EPC of the main-group semiconductor Ga⁢As and the phonon-mediated superconducting properties of Mg⁢B 2 , with reliable electronic bands and phonons. Our study establishes 𝑟 2 SCAN-based EPC as a transferable, parameter-free, and computationally efficient framework for predictive material-specific modeling of EPC in energy materials, and opens a practical route toward high-throughput screening of superconductors, thermoelectrics, optoelectronic semiconductors, and oxide electrodes and catalysts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Heavy flavour jet substructure

We present a comprehensive study of energy correlation functions and jet angularities for heavy-flavour QCD jets. In particular, we discuss the possibility of using these observables to expose the dead cone effect, i.e. the suppression of collinear QCD radiation around massive quarks, and to investigate the sensitivity of different observable definitions to the presence of quark masses. Our calculations are presented as all-order resummed predictions at next-to-leading-logarithmic accuracy, matched to (partial) fixed-order results to obtain a better description of the transition around the dead cone threshold. We also compare our analytic results with Pythia, Herwig and Sherpa Monte Carlo predictions to estimate the impact of non-perturbative contributions such as hadronisation, underlying events and B-hadron decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fouling modeling and prediction approach for heat exchangers using deep learning

In this article, we develop a generalized and scalable statistical model for accurate prediction of fouling resistance using commonly measured parameters of industrial heat exchangers. This prediction model is based on deep learning where a scalable algorithmic architecture learns non-linear functional relationships between a set of target and predictor variables from large number of training samples. Here, the efficacy of this modeling approach is demonstrated for predicting fouling in an analytically modeled cross-flow heat exchanger, designed for waste heat recovery from flue-gas using room temperature water. The performance results of the trained models demonstrate that the mean absolute prediction errors are under 10 –4 KW –1 for flue-gas side, water side and overall fouling resistances. The coefficients of determination (R 2 ), which characterize the goodness of fit between the predictions and observed data, are over 99%. Even under varying levels of measurement noise in the inputs, we demonstrate that predictions over an ensemble of multiple neural networks achieves better accuracy and robustness to noise. We find that the proposed deep-learning fouling prediction framework learns to follow heat exchanger flow and heat transfer physics, which we confirm using locally interpretable model agnostic explanations around randomly selected operating points. Overall, we provide a robust algorithmic framework for fouling prediction that can be generalized and scaled to various types of industrial heat exchangers.

42 ENGINEERING↗

Interpretable Deep Learning for Advancing Field-Enhanced Catalysis

This DOE Early Career project developed a physics-informed, interpretable AI-and-modeling framework to understand and exploit electric-field effects in heterogeneous catalysis, with ammonia cracking and synthesis as a representative pathway. The team built and validated methods to map local electric fields on metal surfaces and nanoparticles, showing that low-coordination features (tips/edges/corners) can concentrate fields by several-fold relative to flat facets. Using DFT-generated datasets, the project created physics-guided machine learning models that rapidly predict local electric fields and field-dependent adsorption energetics with near-DFT accuracy while reducing computational cost by orders of magnitude. These predictions were integrated with microkinetic modeling to quantify how field-dipole interactions reshape reaction energetics and mechanisms, enabling large increases in predicted catalytic rates and substantial reductions in operating temperature under favorable field conditions. To accelerate discovery of earth-abundant catalysts, the project combined interpretable ML screening (with electronic-structure descriptors identified as key drivers) with a generative inverse-design workflow based on diffusion models and physics constraints. The resulting closed-loop approach, linking simulation, mechanistic modeling, and AI, provides reusable tools and datasets for designing catalysts and operating conditions in field-enhanced catalysis, with broad relevance to electrostatic catalysis, plasma catalysis, electrocatalysis, and other energy-related chemical transformations.

30 DIRECT ENERGY CONVERSION↗

A crystal-plasticity-informed Gaussian Process Regression model to capture anisotropy in single crystal shape memory alloys

This work presents a machine learning (ML) framework that model the anisotropic actuation responses in a shape memory alloy. A Gaussian Process Regression (GPR) based ML model is trained on a set of different crystal orientations subjected to different actuation conditions. The training employed thermo-mechanical responses from a crystal-plasticity model that captures phase-transformation, stress-induced plasticity, and transformation-induced plasticity. Further, on training the GPR-ML model at fixed stress level for different orientations, it captured the thermo-mechanical responses accounting for the anisotropy, and predicted responses for new orientations with good accuracy. The GPR-ML model is able to capture the transformation temperature variations even when trained using multiple stress levels, and the transformation strain showed significant deviations. The developed GPR-ML model gave reasonable predictions for an unexplored sample set of orientations and loading conditions.

36 MATERIALS SCIENCE↗

A physics-informed and hierarchically regularized data-driven model for predicting fluid flow through porous media

This paper presents a new deep learning data-driven model for predicting structure dependent pore-fluid velocity fields in rock. The model is based on a Convolutional Auto-Encoder (CAE) artificial neural network capable of learning from image data generated by direct numerical simulations of fluid flow through pore-structures, such as by Lattice Boltzmann or molecular dynamics methods. The main novelty of the model in comparison to previous CAE-based data-driven approaches consists of three parts. The first is a methodology for decomposing the full-domain of the porous media into sub-regions, or “sub-domains”, in order to reduce the overall size of the CAE, batch process the sub-domains in parallel, and enable the CAE to learn local and generalizable nonlinear mappings of pore-fluid velocities. The second consists of embedding the finite difference solutions of the incompressible Navier-Stokes and continuity equations into convolutional layers prior to the CAE in order to provide the CAE with knowledge of fluid dynamics physics (PhyFlow). The third main novelty is that the training of the CAE is regularized with a hierarchical loss function that encourages the learning of fluid flow patterns (in a way similar to ranked modes in principal component analysis), ranking from most to least important. This is shown to increase the stability in learning, reduce over-fitting, and promote interpretability of the CAE neural network layers (HierCAE). The comprehensive new data-driven model, which we call the PhyFlow-HierCAE model, is shown to exhibit improved accuracy and generalizability of flow field predictions over conventional CAE models, attributable to the embedded physical knowledge and the hierarchical regularization, as well as realize orders of magnitude speed-ups in computation times as a surrogate for the direct numerical simulations. Examples of training and forward predictions on unseen pore-structures are provided and evaluated for data from Lattice Boltzmann and molecular dynamics simulations of pore-fluid flow. The model is shown to be a fast and accurate emulator (or “surrogate”) for predicting effective permeability of unseen pore-structures based on learning from relatively small direct numerical simulation datasets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Data efficiency and extrapolation trends in neural network interatomic potentials

Abstract Recently, key architectural advances have been proposed for neural network interatomic potentials (NNIPs), such as incorporating message-passing networks, equivariance, or many-body expansion terms. Although modern NNIP models exhibit small differences in test accuracy, this metric is still considered the main target when developing new NNIP architectures. In this work, we show how architectural and optimization choices influence the generalization of NNIPs, revealing trends in molecular dynamics (MD) stability, data efficiency, and loss landscapes. Using the 3BPA dataset, we uncover trends in NNIP errors and robustness to noise, showing these metrics are insufficient to predict MD stability in the high-accuracy regime. With a large-scale study on NequIP, MACE, and their optimizers, we show that our metric of loss entropy predicts out-of-distribution error and data efficiency despite being computed only on the training set. This work provides a deep learning justification for probing extrapolation and can inform the development of next-generation NNIPs.

36 MATERIALS SCIENCE↗

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa↗

Measurement of the energy asymmetry in $t\bar{t} j$ production at 13 TeV with the ATLAS experiment and interpretation in the SMEFT framework

A measurement of the energy asymmetry in jet-associated top-quark pair production is presented using 139fb -1 of data collected by the ATLAS detector at the Large Hadron Collider during pp collisions at $\sqrt{s}$ =13TeV. The observable measures the different probability of top and antitop quarks to have the higher energy as a function of the jet scattering angle with respect to the beam axis. The energy asymmetry is measured in the semileptonic $t\bar{t}$ decay channel, and the hadronically decaying top quark must have transverse momentum above 350GeV. The results are corrected for detector effects to particle level in three bins of the scattering angle of the associated jet. The measurement agrees with the SM prediction at next-to-leading-order accuracy in quantum chromodynamics in all three bins. In the bin with the largest expected asymmetry, where the jet is emitted perpendicular to the beam, the energy asymmetry is measured to be -0.043 ± 0.020, in agreement with the SM prediction of -0.037 ± 0.003. Interpreting this result in the framework of the Standard Model effective field theory (SMEFT), it is shown that the energy asymmetry is sensitive to the top-quark chirality in four-quark operators and is therefore a valuable new observable in global SMEFT fits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Editorial: Data-driven machine learning for advancing hydrological and hydraulic predictability

The growing influence of machine learning (ML) in every aspect of our lives has led to revolutionary advancements in our understanding, prediction, and decision-making capabilities. One field that stands to benefit greatly from applying these techniques includes hydrology and hydraulics. The ability to predict hydrological and hydraulic phenomena with greater accuracy and reliability is of utmost importance, given the increasing threats posed by climate change and extreme weather/climate events. In this editorial, we explore the significant contributions made by four recent studies that aim to advance hydrological and hydraulic predictability through data-driven ML.

42 ENGINEERING↗

Surrogate Model of Flexible Research Platform EnergyPlus Models to Enable Sensitivity Analysis

This letter report describes the surrogate models developed from the EnergyPlus model of Oak Ridge National Laboratory’s Flexible Research Platform. Two data-driven black-box models were developed, and the outputs of the surrogate models were compared with the EnergyPlus model. The two models developed are a multilayer perceptron deep learning model, and a long short-term memory (LSTM) neural network model. The three factors for selecting the black-box models are scalability, computation time, and accuracy. A total of 107 input variables were the dominant variables in determining the outputs of building energy consumptions and thermal comfort. A total of 54 output variables were identified as the prediction targets, including the system- and zone-level outputs. The large set of the simulation cases were generated by integrating sensor errors into an emulator based on EnergyPlus and Python EMS, which includes advanced control sequences from ASHRAE Guideline 36-2018: High-Performance Sequences of Operation. The surrogate models were developed based on a set of large-scale simulation runs (i.e., 4,000 runs) on a cloud platform. The comparison analysis shows that the two black-box models had good accuracy for predicting new outputs for sensitivity analysis using the root mean square error metric. As a next step, the developed surrogate models will be used to perform sensitivity analysis for different sensor impacts (e.g., sensor types, sensor locations).

42 ENGINEERING↗