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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 271 records · Page 15

Model Form Error Correction for a Black-Box Thermal Battery Heat Transfer Simulation

Thermal batteries are crucial for supplying power to high-consequence engineering applications such as rockets. Computational simulations have been developed to predict thermal battery behavior, but these simulations often suffer from modeling errors, including model form uncertainty. Addressing this uncertainty can be achieved by quantifying either the model discrepancy in the output or the model form error (MFE) in the governing equation. MFE is particularly valuable as it can be better extrapolated beyond observed outputs, which is essential for predictions involving changes in external system loading, system configuration and geometry, or output quantities. This paper employs a state estimation approach to estimate MFE using experimental data and then utilizes machine learning (ML) to model its relationship with state variables. A nonintrusive technique is used to estimate MFE in a black-box thermal battery heat transfer simulation. The trained machine learning model for MFE is then applied to correct simulation predictions under extrapolated initial conditions and battery configurations. In conclusion, the methodology's performance is evaluated using additional experimental data, demonstrating its effectiveness in improving prediction accuracy.

Batteries↗

Video frame prediction of microbial growth with a recurrent neural network

The recent explosion of interest and advances in machine learning technologies has opened the door to new analytical capabilities in microbiology. Using experimental data such as images or videos, machine learning, in particular deep learning with neural networks, can be harnessed to provide insights and predictions for microbial populations. This paper presents such an application in which a Recurrent Neural Network (RNN) was used to perform prediction of microbial growth for a population of two Pseudomonas aeruginosa mutants. The RNN was trained on videos that were acquired previously using fluorescence microscopy and microfluidics. Of the 20 frames that make up each video, 10 were used as inputs to the network which outputs a prediction for the next 10 frames of the video. The accuracy of the network was evaluated by comparing the predicted frames to the original frames, as well as population curves and the number and size of individual colonies extracted from these frames. Overall, the growth predictions are found to be accurate in metrics such as image comparison, colony size, and total population. Yet, limitations exist due to the scarcity of available and comparable data in the literature, indicating a need for more studies. Both the successes and challenges of our approach are discussed.

59 BASIC BIOLOGICAL SCIENCES↗

AI‐Driven Robot Enables Synthesis‐Property Relation Prediction for Metal Halide Perovskites in Humid Atmosphere

Materials Acceleration Platforms (MAPs) – also known as self-driving laboratories– present a new paradigm for materials science and promise an order of magnitude accelerated materials discovery compared to the traditional trial-and-error approach. Metal halide perovskites (MHPs) are an emerging class of materials for optoelectronic applications but are plagued by irreproducible optoelectronic quality, particularly for films fabricated in a humid atmosphere. Here, in this work, a machine learning (ML)-guided closed-loop platform is developed with a multimodal data fusion approach to predict synthesis–property relations for the optical quality of MHP thin films in relative humidities (RHs) ranging from 5–55%. The efficiency of this approach is confirmed by the fast-dropping learning rate to 2% after experimentally sampling less than 1% of the possible 5,000+ combinations. The prediction of synthesis–property relations is done by optical and imaging characterizations. In situ photoluminescence characterization revealed the origin of thin film quality variation at different RH. These insights provide an avenue for controlling the MHP crystallization by fine-tuning the synthesis parameters and RH for a given chemistry, thus lifting the need for stringent atmosphere control. The MAP enables an accelerated screening and understanding of the synthesis design space, facilitating rational synthesis recipe choice for a wide range of materials.

AI-driven robot↗

Diamond under extremes

Diamond is, by virtue of the covalent bonding between atoms and the very strong carbon to carbon bonds, the hardest natural material. It has been a fascinating material since its discovery, first as a decorative gem and more recently, for its numerous industrial uses because of its extreme hardness, elastic modulus, and optical transparency. In recent years, it has become a preferred ablator for laser shock experiments, and this has led to its choice as the capsule material for fusion experiments at the National Ignition Facility. Further, this review covers both experimental and computational (including machine learning) advancements in research on diamond subjected extreme conditions of temperature and pressure. The synergy between shock and ramp loading experiments and atomic level simulations is proving to be powerful in advancing our understanding of diamond under extremes.

36 MATERIALS SCIENCE↗

Discovering CO Adsorption and Desorption Pathways from Chemical Reaction Neural Network Modeling of Transient Kinetics Spectroscopy

Here, we demonstrate a data-driven approach to interpreting surface reactions by combining time-resolved gas pulsing infrared spectroscopy with chemical reaction neural networks (CRNNs). Using CO adsorption and desorption on Pd(111) at 460–490 K as a model system, we show how transient kinetic data can reveal detailed reaction mechanisms. Starting with a simple one-species model, we systematically evaluate increasingly complex mechanisms involving hollow and bridge site adsorption. Despite the similar goodness of fit to the same experimental absorbance data, our models predict distinct coverage dynamics for different adsorption sites. Through analysis of spectral peak stability and predicted dynamics, we identify a mechanism in which CO primarily adsorbs on bridge sites followed by rapid conversion to hollow sites as being the most physically consistent with experimental observations. This work provides a framework for extracting mechanistic insights from limited experimental data, demonstrating how machine learning can bridge the gap between transient kinetic measurements and a molecular-level understanding of surface reactions.

36 MATERIALS SCIENCE↗

Managing autonomous materials labs with multi-agent AI and its implications for the science of science

Self-driving lab systems (aka, autonomous experimentation) accelerate research - letting scientists learn faster, spend less resources, and fail smarter in well defined, narrow studies. The next-generation materials lab combines self-driving systems to tackle broader challenges - orchestrating complex research campaigns while optimizing lab resources. We propose that agent-based and agentic artificial intelligence will be an integral part of next-generation lab management and discuss potential implementation scenarios. Additionally, digital and physical sandboxes will allow scientists to evaluate diverse and dynamic research and lab management strategies. Beyond the immediate benefit to lab optimization, such sandboxes will enable realistic computational studies of the philosophy of science (i.e., science of science) to achieve higher level scientific efficiencies.

Computer science↗

Constraining nuclear mass models using 𝑟-process observables with multiobjective optimization

Modeling nuclear masses, particularly for nuclei far from stability, remains a key objective in nuclear physics. One contemporary approach is machine learning (ML), which trains on experimental data, but can suffer large errors when extrapolating toward neutron-rich species. In nature, such masses shape observables for the rapid neutron capture process (𝑟 process), which in principle could inform ML models. Here, we introduce a multiobjective optimization approach using the Pareto front algorithm. We show that this technique, capable of identifying models that generate 𝑟-process abundances aligning with both solar and stellar data, is a promising method to select ML models with reliable extrapolation power.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Training toward significance with the decorrelated event classifier transformer neural network

Experimental particle physics uses machine learning for many tasks, where one application is to classify signal and background events. This classification can be used to bin an analysis region to enhance the expected significance for a mass resonance search. In natural language processing, one of the leading neural network architectures is the transformer. In this work, an event classifier transformer is proposed to bin an analysis region, in which the network is trained with special techniques. The techniques developed here can enhance the significance and reduce the correlation between the network’s output and the reconstructed mass. It is found that this trained network can perform better than boosted decision trees and feed-forward networks. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

A Survey of Thermal Sensing Application in Additive Manufacturing

Industry 4.0 represents a significant change in manufacturing with the inclusion of such technologies as additive manufacturing and data analytics. In support of these changes, infrared thermal imaging (IR) and very-near infrared (VNIR) have proven invaluable in numerous applications related to additive manufacturing. In this review, these applications will be presented as they relate to polymer and metal-based additive manufacturing processes. Applications including in-situ characterization, post-build analysis, experimental setups, modeling, and machine learning will be covered. With a general overview complete, the review will conclude with a discussion of challenges identified throughout the literature and thoughts on future trends.

Borish, Michael↗

pnnl/HypoGen

An innovative workflow for automatic knowledge discovery in material science, combining experimental automation with advanced machine learning and artificial intelligence techniques

Yin, Tim [Pacific Northwest National Laboratory (P↗

ALchemist (Active Learning Toolkit for Chemical and Materials Research) [SWR-25-102]

ALchemist is a modular Python toolkit that brings active learning and Bayesian optimization to experimental design in chemical and materials research. It is designed for scientists and engineers who want to efficiently explore or optimize high-dimensional variable spaces—without writing code—using an intuitive graphical interface.

Coatney, Caleb [National Renewable Energy Laborato↗

SFold v0.1

This is a scientific software package to integrate Small Angle X-ray Scattering (SAXS) experimental data into OpenFold deep learning models to improve protein structure prediction.

Prince, Stephanie [Lawrence Berkeley National Labo↗

3D Printing at Los Alamos

At Los Alamos National Laboratory (LANL), their additive manufacturing division is seeking to answer the question whether it is possible to 3D print on a 5th axis. The end goal is to achieve true continuous fiber 3D printing. My goal on this project was to learn about additive manufacturing, and to learn how to operate the experimental 3D printer. Each print that was done demonstrated a different pattern that would change the strength and integrity of the print. Overall prints with minimal strand separation and featured weave-like patterns proved to have the best integrity.

42 ENGINEERING↗

Computational Analysis of Coupled Geoscience Processes in Fractured and Deformable Media

Prediction of flow, transport, and deformation in fractured and porous media is critical to improving our scientific understanding of coupled thermal-hydrological-mechanical processes related to subsurface energy storage and recovery, nonproliferation, and nuclear waste storage. Especially, earth rock response to changes in pressure and stress has remained a critically challenging task. In this work, we advance computational capabilities for coupled processes in fractured and porous media using Sandia Sierra Multiphysics software through verification and validation problems such as poro-elasticity, elasto-plasticity and thermo-poroelasticity. We apply Sierra software for geologic carbon storage, fluid injection/extraction, and enhanced geothermal systems. We also significantly improve machine learning approaches through latent space and self-supervised learning. Additionally, we develop new experimental technique for evaluating dynamics of compacted soils at an intermediate scale. Overall, this project will enable us to systematically measure and control the earth system response to changes in stress and pressure due to subsurface energy activities.

58 GEOSCIENCES↗

Energy-Efficient Self-Organization and Swarm Behavior in Active Matter

Living systems have the unique ability to form hierarchical assemblies, in which individual constituents can perform tasks cooperatively and emergently. Harnessing such properties is a long-standing challenge for the rational design of dynamic materials, that can respond to their environment, communicate with one another, and undergo a rapid, reversible, assembly through the transduction of energy. Recent developments in the design of smart and active colloidal building blocks have led to tremendous breakthroughs, with, for instance, the onset of synthetic photoactivated active assemblies. In this project, we develop a combined experimental, computational, theoretical and Machine Learning framework to shed light on the physical underpinnings of such assembly processes and program the assembly of smart active materials.

36 MATERIALS SCIENCE↗

Some injector element detail effects on screech in hydrogen-oxygen rockets

An experimental investigation was conducted to learn more about how the specific details of a concentric tube injection element affect the screech characteristics of a hydrogen-oxygen rocket engine. The four variables investigated were (1) impingement angle, (2) oxidizer tube blunt base thickness, (3) oxidizer tube recess and extension, and (4) oxidizer tube-annulus concentricity. Tests were made using a 27.34-cm (10.77-in.) diameter heat sink combustor at nominally 300-psia chamber pressure. All of the test variables were investigated using a 157 element circular pattern injector. Additional oxidizer tube recess tests were made with a 421 element hexagonal pattern injector. Tests were conducted over the oxidant-fuel ratio range of 4 to 6. Stability evaluation for each configuration was made using the hydrogen temperature rating technique. Several element configurations were also cold flow tested using nitrogen and water as simulants. The element detail changes resulted in changes in hydrogen injector pressure drop even though the physical injection area was constant for all similar tests in both hot firing and cold flow tests. These changes in injector pressure drop produced changes in combustion stability. The data were correlated with a modified version of a previously reported injection area ratio correlation. By interpreting changes in injector pressure drop as changes in injector hydrogen flow resistance, the data were compared with a hydrogen flow response stability model and were found to be in agreement.

Hannum, N. P.↗

Advances in flow visualization using liquid-crystal coatings

This paper discusses a new four-part mixing method for visualizing boundary layer flows, including transitions, separation, and shock locations, by the use of liquid-crystal coatings. The method controls the event temperature and color-play bandwidth best suited to specific experimental conditions, and is easily learned. The method is applicable almost throughout the altitude and speed ranges for subsonic aircraft flight envelopes, and is also applicable to supersonic flow visualization and for general use in high- and low-speed wind tunnel and water tunnel testing.

Holmes, Bruce J.↗