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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 469 records · Page 26

Theoretical modeling of the linear and nonlinear optical properties of organic crystals within the rigorous local field theory (RLFT)

This contribution summarizes our current findings in the field of calculating and predicting the linear and second-order nonlinear electric susceptibility tensor components of organic crystals. The methodology used for this purpose is based on a combination of the electrostatic interaction scheme developed by Munn and his coworkers (RLFT) with high-level electronic structure calculations. We compare the results of calculations with available experimental data for several examples of molecular crystals. We show the quality of the final results is influenced by i) the chromophore geometry, ii) the method used for molecular properties calculations and iii) the partitioning scheme used. In conclusion we summarize further plans to improve the reliability and predictability of the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Influence of alloy solidification path on melt pool behavior in additive manufacturing

Numerical models used to study transport phenomena in laser-powder bed fusion processes often rely on assumptions and simplifications to reduce their computational expense. One common simplification is in the description of latent heat evolution during the solid-liquid phase change (i.e., the solidification pathway), justified by the fact that the mushy zone thickness is similar to the numerical grid spacing used for continuum transport models. The lack of resolution of transport phenomena in the mushy zone motivates the use of computationally convenient solidification paths such as linear or sigmoidal relationships over pathways derived from fundamental solidification theory such as equilibrium or Scheil models. In the present work, an uncertainty quantification (UQ) framework is used to analyze the influence of solidification pathway selection on the solidification dynamics and melt pool geometries in laser based additive manufacturing (AM) of IN625. Results show the solidification pathway has a quantifiable influence on the cooling rate at the liquidus isotherm, mushy zone thickness, and solidification time. Due to similarities in the latent heat evolution at the beginning of solidification, the equilibrium and Scheil models predict similar cooling rates near the liquidus isotherm, however the wider freezing range of Scheil leads to a wider mushy zone compared to equilibrium. The non-physical latent heat release profiles of sigmoidal and linear paths lead to significant overpredictions of cooling rates at the liquidus isotherm compared to equilibrium and Scheil. Finally, these results indicate that careful consideration should be given to the choice of solidification pathway to ensure reliable model predictions.

36 MATERIALS SCIENCE↗

Diagnosing Undersampling in Monte Carlo Eigenvalue and Flux Tally Estimates

This study explored the impact of undersampling on the accuracy of tally estimates in Monte Carlo (MC) calculations. Steady-state MC simulations were performed for models of several critical systems with varying degrees of spatial and isotopic complexity, and the impact of undersampling on eigenvalue and fuel pin flux/fission estimates was examined. This study observed biases in MC eigenvalue estimates as large as several percent and biases in fuel pin flux/fission tally estimates that exceeded tens, and in some cases hundreds, of percent. This study also investigated five statistical metrics for predicting the occurrence of undersampling biases in MC simulations. Three of the metrics (the Heidelberger-Welch RHW, the Geweke Z-Score, and the Gelman-Rubin diagnostics) are commonly used for diagnosing the convergence of Markov chains, and two of the methods (the Contributing Particles per Generation and Tally Entropy) are new convergence metrics developed in the course of this study. These metrics were implemented in the KENO MC code within the SCALE code system and were evaluated for their reliability at predicting the onset and magnitude of undersampling biases in MC eigenvalue and flux tally estimates in two of the critical models. Of the five methods investigated, the Heidelberger-Welch RHW, the Gelman-Rubin diagnostics, and Tally Entropy produced test metrics that correlated strongly to the size of the observed undersampling biases, indicating their potential to effectively predict the size and prevalence of undersampling biases in MC simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Diagnosing undersampling in Monte Carlo eigenvalue and flux tally estimates - 14515

This study explored the impact of undersampling on the accuracy of tally estimates in Monte Carlo (MC) calculations. Steady-state MC simulations were performed for models of several critical systems with varying degrees of spatial and isotopic complexity, and the impact of undersampling on eigenvalue and fuel pin flux/fission estimates was examined. This study observed biases in MC eigenvalue estimates as large as several percent and biases in fuel pin flux/fission tally estimates that exceeded tens, and in some cases hundreds, of percent. This study also investigated five statistical metrics for predicting the occurrence of undersampling biases in MC simulations. Three of the metrics (the Heidelberger-Welch RHW, the Geweke Z-Score, and the Gelman-Rubin diagnostics) are commonly used for diagnosing the convergence of Markov chains, and two of the methods (the Contributing Particles per Generation and Tally Entropy) are new convergence metrics developed in the course of this study. These metrics were implemented in the KENO MC code within the SCALE code system and were evaluated for their reliability at predicting the onset and magnitude of undersampling biases in MC eigenvalue and flux tally estimates in two of the critical models. Of the five methods investigated, the Heidelberger-Welch RHW, the Gelman-Rubin diagnostics, and Tally Entropy produced test metrics that correlated strongly to the size of the observed undersampling biases, indicating their potential to effectively predict the size and prevalence of undersampling biases in MC simulations. (authors)

42 ENGINEERING↗

Characterization and verification of a two-body wave energy converter with a novel power take-off

The lack of high efficient, predictable and reliable power take-off (PTO) systems limits developments of ocean wave energy technology. In this paper, a two-body self-reacting wave energy converter (WEC) with a novel PTO is designed, modelled and implemented for efficiency enhancement. A novel mechanical motion rectifier (MMR) using a ball screw mechanism and an enclosed gear set is integrated to improve the energy harvesting efficiency and reliability by rectifying the oscillatory wave motion into unidirectional rotation of the generator. Detailed design and dynamic modelling for the proposed WEC are presented. A prototype of the PTO is tested in a dry lab to characterize and refine the dynamic modelling. The characterized PTO model is combined with the WEC model to create an overall system model. A water tank test is conducted to verify the overall system dynamics, which proves the accuracy of the model and shows the advantages of the proposed WEC on efficiency and predictability. Following the method of how the WEC system is characterized, performance prediction of the proposed WEC with MMR PTO can be achieved with high accuracy.

16 TIDAL AND WAVE POWER↗

Study on hot deformation behavior and workability of squeeze-cast 20 vol%SiCw/6061Al composites using processing map

Highlights: • Prasad’s and Murty’s criteria were better than Gegel’s criterion in predicting the flow instability for the composites. • Partial melting and DRX at high temperature and high strain rate improved the workability of the composites. • The softening mechanism changed from DRV to DRX with the increase of deformation temperature and strain rate. • The safe deformation region of the composites was at higher temperature of 450-500°C and higher strain rate of 0.1-1s{sup -1}. • The safe deformation region predicted by processing maps was validated by uniaxial upsetting and two-directional forging. - Abstract: The hot deformation behavior and workability of squeeze-cast 20 vol%SiCw/6061Al composites were investigated by isothermal compression test and development of processing map, which was verified by uniaxial upsetting and two-directional forging of big cylindrical billets. Due to dispersed strengthening caused by SiC whiskers, the activation energy of 20 vol%SiCw/6061Al composites was much higher than the self-diffusion activation energy of pure Al. Both the DMM and MDMM were reliable in predicting the safe deformation regions. The instability regions predicted by the Prasad's and Murty's instability criterion were smaller than the actual ones, while the Gegel's instability criterion was not appropriate in predicting the instability regions of 20 vol%SiCw/6061Al composites. The optimum deformation region was at higher temperature of 450–500 °C and higher strain rate of 0.1–1 s{sup − 1}, in which the compressed samples exhibited perfect surface without cracks and microstructure with few of cavities due to the occurrence of partial melting and dynamic recrystallization. With the increase of deformation temperature and strain rate, the deformation mechanism changed from dynamic recovery to dynamic recrystallization. Squeezing casting technique with high filtration pressure may also contribute to the increase of strain rate of DRX, which was helpful for hot forging of Al matrix composites with high productivity.

36 MATERIALS SCIENCE↗

Analysis of Cutter Blade Wear in Rotary Shear Mills

Following development of an analytical abrasive wear model to predict wear of components in a rotary shear mill, the team used a finite element analysis (FEA) approach to calculate forces and loads acting on particles responsible for abrasive wear. The analytical model related critical rotary shear process parameters (shear geometry and rotational speed) to critical material attributes of inorganic mineral species in feedstock (density, size, and aspect ratio) and substrate (hardness and elastic modulus) that enabled us to model the wear of shear cutters in a rotary shear milling system developed by Forest Concepts. With proper knowledge of the forces acting between abrasive particles and cutter components built into it, the model can accurately predict wear of the cutters and provides a quality by design (QbD) approach to predict component reliability based on scientific engineering principles in lieu of trial-and-error approaches. During this reporting period, researchers at Oak Ridge National Laboratory applied an FEA package to simulate the local stresses and forces between an abrasive silica particle and two rotary shear cutters as the distance between the cutters decreases. The output of the FEA was used to provide more accurate projections of the loads applied to the particles in the analytical wear model. Comparison of the FEA force calculations are in good agreement with the loads assumed in the analytical predictions.

36 MATERIALS SCIENCE↗

Uncertainty Quantification with MCMC method and BFBT Data

The reliability of predictions of the system codes is closely related to the validation of their physical models. For example, the accuracy of void fraction prediction in a Boiling Water Reactor (BWR) using TRACE code depends on the uncertainties of closure relations developed for the two-phase flow models. This work focus on quantifying the uncertainties of two physical models, interfacial drag model and subcooled boiling model, using Markov Chain Monte Carlo (MCMC) method and BFBT experimental benchmark data. We applied the MCMC and MLE algorithms to BFBT benchmark data and estimated the uncertainty distribution of two model parameters: subcooled boiling heat transfer coefficient and interfacial drag (bubbly/slug rod bundle) coefficient. These algorithms tend to give various estimation results. Despite the differences in these algorithms, we find that the estimation results are consistent. After obtaining the uncertainty estimates, we validated the uncertainty estimates by applying the estimated distributions of model parameters to TRACE prediction. The new predictions succeed in reducing the void fraction prediction error, but it is not possible to eliminate all prediction error. We are only adjusting two model parameters, and there exists uncertainties in all model parameters. Application of the algorithms to other physical models and experimental data will be helpful for future work. (authors)

42 ENGINEERING↗

Materials Degradation in Extreme Environments: Novel In-situ Measurements of Cracking in Molten Salt

The safety and reliability of next-gen reactors, i.e. molten salt reactors (MSR), depends on materials performance and longevity in extreme environments, yet no in-situ, validated measurement techniques for environmentally assisted cracking (EAC), one potential degradation mechanism, exist for these conditions. This project combined the use of in-situ direct current potential drop (DCPD) crack growth rate determination applied to a horizontal load frame with high temperature fittings and novel sample geometries to enable evaluation in MSR environments and develop a full in-situ SCC measurement capability for extreme environments (high conductivity and elevated T), necessary to predict materials reliability. A successful demonstration of DCPD measurement in molten NaNO 3 /KNO 3 salts at 340 o C was accomplished and validated through post-test fractography imaging. This is the first ever public example, to the authors knowledge, of an in-situ crack growth rate measurement in a molten salt environment.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Formation and evolution of protostellar accretion discs – II. From 3D simulation to a simple semi-analytic model of Class 0/I discs

Here we use a 3D radiative non-ideal magnetohydrodynamic simulation to investigate the formation and evolution of a young protostellar disc from a magnetized pre-stellar core. The simulation covers the first ${\sim }10\, {\rm kyr}$ after protostar formation and shows a massive, weakly magnetized disc with radius that initially grows and then saturates at ${\sim }30\, {\rm au}$. The disc is gravitationally unstable with prominent large-amplitude spiral arms. We use our simulation results and a series of physical arguments to construct a predictive and quantitative physical picture of Class 0/I protostellar disc evolution from several aspects, including (i) the angular-momentum redistribution in the disc, self-regulated by gravitational instability to make most of the disc marginally unstable; (ii) the thermal profile of the disc, well-approximated by a balance between radiative cooling and accretion heating; and (iii) the magnetic-field strength and magnetic-braking rate inside the disc, regulated by non-ideal magnetic diffusion. Using these physical insights, we build a simple 1D semi-analytic model of disc evolution. We show that this 1D model, when coupled to a computationally inexpensive simulation for the evolution of the surrounding pseudo-disc, can be used reliably to predict disc evolution in the Class 0/I phase. The predicted long-term evolution of disc size, which saturates at ${\sim }30\, {\rm au}$ and eventually shrinks, is consistent with a recent observational survey of Class 0/I discs. Such hierarchical modelling of disc evolution circumvents the computational difficulty of tracing disc evolution through Class 0/I phase with direct, numerically converged simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Cell degradation quantification—a performance metric-based approach

A safe and reliable battery operation needs effective diagnostic tools. A quantitative failure analysis (FA) to enable cell qualification and quantify its effectiveness for reliable and safe operation of rechargeable Li batteries (RLB) is shown here. The method can identify and quantify potential failure based on the state of charge (SOC) under any operating conditions. A precise and accurate electrochemical analytic diagnosis (eCAD) of 14 rechargeable Li || NMC622 cells of the same build are used as an example. The FA by eCAD can quantitatively decipher good, bad and ugly cells in cycle aging. The cell qualification is based on thermodynamic SOC, not experimental conditions. The method provides a quantitative failure mode and effect analysis (FMEA) to reveal diverse “dead Li” formation that affects the reversibility of the Li anode and charge retention in the cell. This cell qualification method highlights the potential to improve cell quality for safe operation, with strong implications for early fault detection, FA, risk mitigation, state estimation and life prediction for reliable and safe RLB operations

25 ENERGY STORAGE↗

Analyzing and Exploring Training Recipes for Large-Scale Transformer-Based Weather Prediction

Abstract The rapid rise of deep learning (DL) in numerical weather prediction (NWP) has led to a proliferation of models which forecast atmospheric variables with comparable or superior skill than traditional physics-based NWP. However, among these leading DL models, there is a wide variance in both the training settings and architecture used. Further, the lack of thorough ablation studies makes it hard to discern which components are most critical to success. In this work, we show that it is possible to attain high forecast skill even with relatively off-the-shelf architectures, simple training procedures, and moderate compute budgets. Specifically, we train a minimally modified Swin Transformer V2 (SwinV2) on ERA5 data and find that it attains superior skill in terms of mean-square errors of deterministic forecasts when compared against the European Centre for Medium-Range Weather Forecasts’ Integrated Forecasting System (IFS). Almost all DL–NWP systems share a core set of hyperparameters and design decisions. To aid and expedite future DL–NWP research, we present an in-depth, systematic exploration of different loss functions, model sizes and depths, patch sizes, and multistep training objectives. We also examine the model performance with metrics beyond the typical accuracy (ACC) and RMSE and investigate how the performance scales with model size. Through our open-source code, scoring pipelines, and models, we share our findings on key aspects of the training pipeline. These ablations reduce the necessity for expensive hyperparameter tuning and lower the barrier to entry for future DL–NWP research. Significance Statement This study investigates the potential of using large-scale transformer-based models for weather prediction, showing that it is possible to achieve high forecast accuracy with simpler, off-the-shelf architectures. By training a minimally modified SwinV2 transformer on ERA5 data, we show that the model achieves competitive forecast skill in terms of mean-square error for key variables, outperforming the European Centre for Medium-Range Weather Forecasts’ Integrated Forecasting System (IFS) at all lead times. Our findings suggest that effective training strategies, such as multistep fine-tuning and channel-weighted losses, significantly enhance the model’s performance. However, we also highlight that these improvements come with trade-offs in other areas, such as ensemble spread and high-frequency spatial detail. This work highlights the promise of deep learning in improving weather forecasts, which could lead to better preparedness and response to weather events, ultimately benefiting society by providing more reliable weather predictions.

Willard, Jared D. [Lawrence Berkeley National Labo↗

Beyond interpolation: Physics-inspired gating transformers for extrapolating irradiation conditions to novel nuclear fuels

The qualification of advanced nuclear fuels relies on irradiation experiments in test reactors that emulate commercial conditions. Designing these tests requires accurate prediction of key irradiation quantities, particularly heat generation rate and burnup, yet obtaining them typically involves computationally expensive multi-step simulation workflows. We propose a physics-inspired gating transformer (PIGT) that integrates an inverse-square, distance-based attenuation into the encoder representation to bias attention toward physically relevant spatial relationships while retaining data-driven flexibility. Using MiniFuel irradiation data from the High Flux Isotope Reactor at Oak Ridge National Laboratory, we benchmark against ensemble methods, feedforward and recurrent networks, convolutional models, and standard transformers. While baseline models perform well under interpolation, they exhibit a pronounced generalization gap when evaluated on fuels not included in the training set. The proposed model consistently improves extrapolative accuracy and stability, yielding the strongest performance on unseen fuel configurations. These results indicate that a lightweight physics structure embedded within attention mechanisms can substantially improve robustness, enabling more reliable surrogate predictions to accelerate the design of nuclear fuel irradiation experiments.

Fuel qualification↗

Models for Battery Reliability and Lifetime

Models describing battery degradation physics are needed to more accurately understand how battery usage and next-generation battery designs can be optimized for performance and lifetime. Such lifetime models may also reduce the cost of battery aging experiments and shorten the time required to validate battery lifetime. Models for chemical degradation and mechanical stress are reviewed. Experimental analysis of aging data from a commercial iron-phosphate lithium-ion (Li-ion) cell elucidates the relative importance of several mechanical stress-induced degradation mechanisms.

25 ENERGY STORAGE↗

Adaptive RAS/SPS System Settings for Improving Grid Reliability and Asset Utilization through Predictive Simulation and Controls

Remedial Action Schemes (RAS) or Special Protection Schemes (SPS) are used throughout the bulk transmission system as a non-wires method of increasing transmission transfer capability. However, as the population grows within the Western Interconnection, more power needs to be transferred with less ability to build lines. This leads to a greater number of RAS, and the subsequent interaction between these disparate schemes can have unintended consequences. While the large number of RAS within the Western Electricity Coordinating Council (WECC) protect for different things, which can range from the violation of thermal limitations to transient stability issues, they can be described by common methods of operation. In order to understand these methods, a survey was sent out to members of the WECC Modeling & Validation Working Group (MVWG). The response received provides a necessary base in which to understand and build models that can be used within WECC. This report provides information on the survey results regarding RAS/SPS modeling practices for planning and operational studies within the WECC footprint, which is foundational for on-going and future work on RAS. Pacific Northwest National Laboratory (PNNL) and its industry partners are developing innovative methods for adaptively setting RAS parameters based on realistic and near real-time operational conditions to improve power grid reliability and grid asset utilization.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Nucleosynthesis for Science and Security: Preparing for a Nuclear and Chemical Sciences Program at FRIB

Nuclear reactions are vital to nuclear science and its many applications: they are the mechanism for forging elements in the cosmos, the source of energy for both stars and nuclear weapons, the principal probes used to study nuclear properties, and the primary diagnostic signatures for stockpile stewardship and nuclear forensics. Yet, most reaction experiments have been confined to the small fraction of all nuclei that are stable, and a theoretical foundation for reactions with a true predictive capability is lacking. The Facility for Rare Isotope Beams (FRIB), the flagship U.S. facility in low-energy nuclear science, will offer the opportunity to rectify the long-standing gap in understanding reactions on radioactive nuclei. The work performed in this LDRD project brought together the experimental nuclear physics, radiochemistry, nuclear theory, and high-performance computing expertise of the Nuclear and Chemical Sciences Division to develop new techniques that will be needed to exploit FRIB beams to better understand nuclear reactions. Novel isotope-harvesting techniques were developed to demonstrate that samples could be collected at the National Superconducting Cyclotron Laboratory (NSCL) at Michigan State University (the facility which FRIB builds upon) for direct measurements of long-lived radioisotopes. For isotopes too short lived for direct measurements, indirect approaches were developed that would ultimately be used with high-intensity FRIB radioactive beams. Finally, to better interpret experimental results and reliably extend predictions beyond the available data, a foundation was established for a fully microscopic and unified description of the structure, interactions, and dynamics of two reacting nuclei that moves beyond empirical models. This work has positioned the team for a leadership role at FRIB, enabling LLNL to maintain a world-class nuclear science program and to compete for future talent and funding, both of which are vital for continuing support of the laboratory’s stockpile stewardship mission.

42 ENGINEERING↗

Challenges in predicting protein-protein interactions of understudied viruses: Arenavirus-human interactions

Understanding protein-protein interactions (PPIs) between viruses and host organisms is crucial for uncovering infection mechanisms and identifying potential therapeutic targets. The ability to generalize PPI predictive models across understudied viruses presents a significant challenge. In this work, we use arenavirus-human PPIs to illustrate the difficulties associated with model generalization, which are compounded by a lack of both positive and negative data. We employ a Transfer Learning approach to investigate arenavirus-human PPIs by utilizing models trained on better-studied virus-human and human-human PPIs. Additionally, we curate and assess four types of negative sampling datasets to evaluate their impact on model performance. Despite the overall high accuracies (93–99 %) and AUPRC scores (0.8–0.9) appearing promising, further analysis indicates that these performance metrics can be misleading due to data leakage, data bias, and overfitting, especially concerning under-represented viral proteins. We reveal these gaps and assess the impact of data imbalance using standard k-fold cross-validation and Independent Blind Testing with a Balanced Dataset, resulting in a drop in accuracy below 50 %. We propose a viral protein-specific evaluation framework that categorizes viral proteins into majority and minority classes based on their representation in the dataset, enabling comparison of model performance across these groups using balanced accuracies. This framework offers a more robust evaluation of model generalizability, addressing biases inherent in standard evaluation techniques and paving the way for more reliable PPI prediction models for understudied viruses.

59 BASIC BIOLOGICAL SCIENCES↗