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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Towards developing multiscale-multiphysics models and their surrogates for digital twins of metal additive manufacturing

Artificial intelligence (AI) embedded within digital models of manufacturing processes can be used to improve process productivity and product quality significantly. The application of such advanced capabilities particularly to highly digitalized processes such as metal additive manufacturing (AM) is likely to make those processes commercially more attractive. AI capabilities will reside within Digital Twins (DTs) which are living virtual replicas of the physical processes. DTs will be empowered to operate autonomously in a diagnostic control capacity to supervise processes and can be interrogated by the practitioner to inform the optimal processing route for any given product. The utility of the information gained from the DTs would depend on the quality of the digital models and, more importantly, their faster-solving surrogates which dwell within DTs for consultation during rapid decision-making. In this article, we point out the exceptional value of DTs in AM and focus on the need to create high-fidelity multiscale-multiphysics models for AM processes to feed the AI capabilities. We identify technical hurdles for their development, including those arising from the multiscale and multiphysics characteristics of the models, the difficulties in linking models of the subprocesses across scales and physics, and the scarcity of experimental data. We discuss the need for creating surrogate models using machine learning approaches for real-time problem-solving. We further identify non-technical barriers, such as the need for standardization and difficulties in collaborating across different types of institutions. We offer potential solutions for all these challenges, after reflecting on and researching discussions held at an international symposium on the subject in 2019. Here, we argue that a collaborative approach can not only help accelerate their development compared with disparate efforts, but also enhance the quality of the models by allowing modular development and linkages that account for interactions between the various sub-processes in AM. A high-level roadmap is suggested for starting such a collaboration.

36 MATERIALS SCIENCE↗
DOE OSTI2020

What we know and what we don’t know about the proton spin after 30 years

More than three decades ago, the European Muon Collaboration published a surprising result on the spin structure of the proton: the spins of its three quark components account for only a small part of the spin of the proton. Furthermore, ever since, theoretical and experimental progress has been made in understanding the origins of the proton spin. In this review, we discuss what has been learned so far, what is still missing and what could be learned from the upcoming experiments, including the Jefferson Lab 12GeV upgrade and the proposed Electron-Ion Collider. In particular, we focus on first-principles calculations and experimental measurements of the total gluon helicity ΔG, and the quark and gluon orbital angular momenta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Mind the gap: Bridging the divide between AI aspirations and the reality of autonomous microscopy

What does materials science look like in the “Age of Artificial Intelligence?” Each material’s domain—synthesis, characterization, and modeling—has a different answer to this question, motivated by unique challenges and constraints. This work focuses on the tremendous potential of autonomous characterization within electron microscopy. We present our recent advancements in developing domain-aware, multimodal models for microscopy analysis capable of describing complex atomic systems. We then address the critical gap between the theoretical promise of autonomous microscopy and its current practical limitations, showcasing recent successes while highlighting the necessary developments to achieve robust, real-world autonomy.

2D materials↗
DOE OSTI2025

Designing for cooperative grain boundary segregation in multicomponent alloys

Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that only competition is possible between solute species. In this paper, we show that solute elements can cooperate in the way they segregate to grain boundaries: In properly targeted alloys, the different chemical species cooperate to each fill complementary grain boundary sites disfavored by the other. By developing a theoretical “spectral” approach to this problem based on quantum-accurate grain boundary site distributions, we show how grain boundaries can be cooperatively alloyed, whether by depletion or enrichment. We provide machine-learned cosegregation information for over 700 ternary aluminum-based alloys and experimentally validate the concept in one ternary alloy where cosegregation is not expected by prior models but is expected based on the cooperative model.

grain boundaries↗
DOE OSTI2023

Probe microscopy is all you need *

We pose that microscopy offers an ideal real-world experimental environment for the development and deployment of active Bayesian and reinforcement learning methods. Indeed, the tremendous progress achieved by machine learning (ML) and artificial intelligence over the last decade has been largely achieved via the utilization of static data sets, from the paradigmatic MNIST to the bespoke corpora of text and image data used to train large models such as GPT3, DALL·E and others. However, it is now recognized that continuous, minute improvements to state-of-the-art do not necessarily translate to advances in real-world applications. We argue that a promising pathway for the development of ML methods is via the route of domain-specific deployable algorithms in areas such as electron and scanning probe microscopy and chemical imaging. This will benefit both fundamental physical studies and serve as a test bed for more complex autonomous systems such as robotics and manufacturing. Favorable environment characteristics of scanning and electron microscopy include low risk, extensive availability of domain-specific priors and rewards, relatively small effects of exogenous variables, and often the presence of both upstream first principles as well as downstream learnable physical models for both statics and dynamics. Recent developments in programmable interfaces, edge computing, and access to application programming interfaces (APIs) facilitating microscope control, all render the deployment of ML codes on operational microscopes straightforward. We discuss these considerations and hope that these arguments will lead to create novel set of development targets for the ML community by accelerating both real world ML applications and scientific progress.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

The air-water and graphene-water interfaces represent quintessential examples of the liquid-gas and liquid-solid boundaries, respectively. While the sum-frequency generation (SFG) spectra of these interfaces show similarities, a consensus on their signals and interpretations has yet to be reached. Leveraging deep learning, we computed first-principles SFG spectra for both systems, addressing experimental discrepancies. Here, our findings reveal that similarities in SFG signals do not translate into comparable interfacial microscopic properties. Instead, graphene-water and air-water interfaces exhibit fundamental differences in SFG-active thicknesses, hydrogen-bonding networks, and surface dynamics. These distinctions underscore roughness suppression and electronic interactions present at the solid-liquid interface but absent at the gas-liquid interface.

Wang, Yong [Princeton Univ., NJ (United States)] (↗
DOE OSTI2021

Stabilization of the 81-channel coherent beam combination using machine learning

We develop a rapidly converging algorithm for stabilizing a large channel-count diffractive optical coherent beam combination. An 81-beam combiner is controlled by a novel, machine-learning based, iterative method to correct the optical phases, operating on an experimentally calibrated numerical model. A neural-network is trained to detect phase errors based on interference pattern recognition of uncombined beams adjacent to the combined one. Due to the non-uniqueness of solutions in the full space of possible phases, the network is trained within a limited phase perturbation/error range. This also reduces the number of samples needed for training. Simulations have proven that the network can converge in one step for small phase perturbations. When the trained neural-network is applied to a realistic case of 360 degree full range, an iterative scheme exploits random walking at the beginning, with the accuracy of prediction on phase feedback direction, to allow the neural-network to step into the training range for fast convergence. This neural-network-based iterative method of phase detection works tens of times faster than the commonly used stochastic parallel gradient descent approach (SPGD) using a single-detector and random dither when both are tested with random phase perturbations.

Wang, Dan↗
DOE OSTI2024

Scaling the SciDAC QuantOm Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by combining the input from theoretical and experimental nuclear physics into a single, composable workflow. The optimization itself (I.e. fitting the experimental data with theoretical predictions) is carried out by a machine / deep learning algorithm. The size of the acquired DIS data as well as the complexity of the workflow itself require that the analysis is performed across multiple GPUs on high performance computing systems, such as Polaris at Argonne National Laboratory. This presentation discusses the novelties and challenges that came along with parallelizing this workflow. Recent results are compared to common distributed training techniques.

Lersch, Daniel↗
NASA NTRS1998

NASA/FAA/NCAR Supercooled Large Droplet Icing Flight Research: Summary of Winter 1996-1997 Flight Operations

During the winter of 1996-1997, a flight research program was conducted at the NASA-Lewis Research Center to study the characteristics of Supercooled Large Droplets (SLD) within the Great Lakes region. This flight program was a joint effort between the National Aeronautics and Space Administration (NASA), the National Center for Atmospheric Research (NCAR), and the Federal Aviation Administration (FAA). Based on weather forecasts and real-time in-flight guidance provided by NCAR, the NASA-Lewis Icing Research Aircraft was flown to locations where conditions were believed to be conducive to the formation of Supercooled Large Droplets aloft. Onboard instrumentation was then used to record meteorological, ice accretion, and aero-performance characteristics encountered during the flight. A total of 29 icing research flights were conducted, during which "conventional" small droplet icing, SLD, and mixed phase conditions were encountered aloft. This paper will describe how flight operations were conducted, provide an operational summary of the flights, present selected experimental results from one typical research flight, and conclude with practical "lessons learned" from this first year of operation.

Miller, Dean↗
NASA NTRS2011

Ares I Aerodynamic Testing at the Boeing Polysonic Wind Tunnel

Throughout three full design analysis cycles, the Ares I project within the Constellation program has consistently relied on the Boeing Polysonic Wind Tunnel (PSWT) for aerodynamic testing of the subsonic, transonic and supersonic portions of the atmospheric flight envelope (Mach=0.5 to 4.5). Each design cycle required the development of aerodynamic databases for the 6 degree-of-freedom (DOF) forces and moments, as well as distributed line-loads databases covering the full range of Mach number, total angle-of-attack, and aerodynamic roll angle. The high fidelity data collected in this facility has been consistent with the data collected in NASA Langley s Unitary Plan Wind Tunnel (UPWT) at the overlapping condition ofMach=1.6. Much insight into the aerodynamic behavior of the launch vehicle during all phases of flight was gained through wind tunnel testing. Important knowledge pertaining to slender launch vehicle aerodynamics in particular was accumulated. In conducting these wind tunnel tests and developing experimental aerodynamic databases, some challenges were encountered and are reported as lessons learned in this paper for the benefit of future crew launch vehicle aerodynamic developments.

Pinier, Jeremy T.↗
NASA NTRS2011

ISS Solar Array Alpha Rotary Joint (SARJ) Bearing Failure and Recovery: Technical and Project Management Lessons Learned

The photovoltaic solar panels on the International Space Station (ISS) track the Sun through continuous rotating motion enabled by large bearings on the main truss called solar array alpha rotary joints (SARJs). In late 2007, shortly after installation, the starboard SARJ had become hard to turn and had to be shut down after exceeding drive current safety limits. The port SARJ, of the same design, had been working well for over 2 years. An exhaustive failure investigation ensued that included multiple extravehicular activities to collect information and samples for engineering forensics, detailed structural and thermal analyses, and a careful review of the build records. The ultimate root cause was determined to be kinematic design vulnerability coupled with inadequate lubrication, and manufacturing flaws; this was corroborated through ground tests, metallurgical studies, and modeling. A highly successful recovery plan was developed and implemented that included replacing worn and damaged components in orbit and applying space-compatible grease to improve lubrication. Beyond the technical aspects, however, lie several key programmatic lessons learned. These lessons, such as running ground tests to intentional failure to experimentally verify failure modes, are reviewed and discussed so they can be applied to future projects to avoid such problems.

DellaCorte, Christopher↗
NASA NTRSDate not supplied

A Review Towards the Design Optimization of High Performance Additively Manufactured Rotating Detonation Rocket Engine Injectors

Rotating Detonation Rocket Engines (RDRE) have been marketed primarily for their higher specific impulse potential over constant pressure (CP) liquid rocket engines. However, several other performance advantages exist with RDREs over CP engines such as heat transfer advantages for gas expander cycle, increased completeness of combustion at low chamber L*, compact engine design, reduced coolant channel pressure drop potential, and improved injector C* performance. NASA has paved the way for liquid engine system performance enhancement since the Apollo program and continues to do so with metal additive manufacturing (AM), super-alloy materials, and advanced propulsion concepts. A team of propulsion development engineers at NASA are in the process of developing high-performance 7K lbf class RDRE hardware for their potential use in lander, upper stage, and even launch vehicle applications. Clear advantages have been demonstrated with AM including program cost and schedule reductions of up to 50%. It is well known that injector performance is integrally linked to the global performance of a combustion device. This is especially the case for RDREs since detonation stability is heavily dependent on the mixedness of propellants. A major program goal is to rapidly produce ultra-high-performance AM injectors. This paper reviews the available literature on liquid rocket injector design optimization as well as the experimental work conducted to date on injectors tested in RDREs. Major lessons learned are document and suggestions given towards the design of high-performance liquid RDRE injectors. In addition, the integration of metal AM into the design of liquid RDRE injector schemes is discussed. Finally, several candidate AM RDRE injector elements were produced to obtain their diodicity and cold flow characteristics.

rotating detonation engine↗
NASA NTRSDate not supplied

NASA’s Rotating Detonation Rocket Engine Development

The Rotating Detonation Rocket Engine has maintained steady development at NASA with many staggering performance advantages demonstrated to date over the state-of-the-art (SOA). The implementation of additive manufacturing and specialized NASA developed alloys have enabled rapid maturation of the technology. Several hot fire test projects have been successfully conducted at Marshall Space Flight Center under an early career initiative project funded by NASA Space Technology Mission Directorate. In addition, a new start Technology Demonstration Mission (TDM) project has been funded to investigate challenges relating to integration of turbomachinery with an RDRE thrust chamber assembly. This engine system demonstration will leverage a methane/oxygen single shaft turbopump with fuel rich gas generator and a 10,000 lbf thrust chamber assembly. The configuration was down selected based on feedback from both US industry collaborators and power balance trades in combination with technical feasibility. To date, industry has identified several use cases for RDRE ranging from thruster to primary launch vehicle propulsion. A wide range of fuel and oxidizers were also identified including but not limited to Methane, Kerosene and other liquid hydrocarbon (LH) fuels, and hydrogen. Recent work at NASA and in partnership with NASA has investigated these major fuels of interest with oxygen, air, and hydrogen peroxide (HTP) for various applications. NASA Marshall has already investigated the use of hydrogen/oxygen, methane/oxygen, kerosene/oxygen, and has plans in partnership with industry and academia to investigate LH/air and LH/HTP. In addition to propellants, hardware geometry has been investigated with some critical lessons learned toward greater theoretical performance over the SOA. To this end, several experimental and computational activities are ongoing to further advance the RDRE towards flight missions. Given the rate of advancement, it is highly likely the technology will be flown in space mission in the coming decade. This work documents and overviews many of these investigations and overviews NASA’s future plans for the technology maturation.

Thomas Teasley↗
DOE OSTI2026

Explainable Graph Learning for Particle Accelerator Operations

Particle accelerators are vital tools in physics, medicine, and industry, requiring precise tuning to ensure optimal beam performance. However, real-world deviations from idealized simulations make beam tuning a time-consuming and error-prone process. In this work, we propose an explanation-driven framework for providing actionable insight into beamline operations, with a focus on the injector beamline at the Continuous Electron Beam Accelerator Facility (CEBAF). We represent beamline configurations as heterogeneous graphs, where setting nodes represent elements that human operators can actively adjust during beam tuning, and reading nodes passively provide diagnostic feedback. To identify the most influential setting nodes responsible for differences between any two beamline configurations, our approach first predicts the resulting changes in reading nodes caused by variations in settings, and then learns importance scores that capture the joint influence of multiple setting nodes. Experimental results on real-world CEBAF injector data demonstrate the framework’s ability to generate interpretable insights that can assist human operators in beamline tuning and reduce operational overhead.

Wang, Song [Univ. of Virginia, Charlottesville, VA↗
DOE OSTI2025

OmniXAS: A universal deep-learning framework for materials x-ray absorption spectra

X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents significant challenges, often requiring extensive, computationally intensive simulations, as well as significant domain expertise. These limitations hinder the development of fast, robust XAS analysis pipelines that are essential in high-throughput studies and for autonomous experimentation. Here, we address these challenges with OmniXAS, a framework that contains a suite of transfer learning approaches for XAS prediction, each uniquely contributing to improved accuracy and efficiency, as demonstrated on the K-edge spectra database covering eight 3⁢d transition metals (Ti–Cu). The OmniXAS framework is built upon three distinct strategies. First, we use M3GNet [Nat. Comput. Sci. 2, 718 (2022)] to derive latent representations of the local chemical environment of absorption sites as input for XAS prediction, achieving significant improvements over conventional featurization techniques. Second, we employ a hierarchical transfer learning strategy, training a universal multitask model across elements before fine-tuning for element-specific predictions. Models based on this cascaded approach after elementwise fine-tuning outperform element-specific models by up to 69%. Third, we implement cross-fidelity transfer learning, adapting a universal model to predict spectra generated by simulation of a different fidelity with a much higher computational cost. This approach improves prediction accuracy by up to 11% over models trained on the target fidelity alone. Our approach significantly boosts the throughput of XAS modeling by orders of magnitude as compared to first-principles simulations and is extendable to XAS prediction for a broader range of elements. The proposed transfer learning framework is generalizable to enhance deep-learning models that target other properties in materials research.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigating Kinetic Mechanisms of Soot Formation in Plasma Pyrolysis of Methane via Active Learning (Final Technical Report)

Plasma pyrolysis of methane is an effective route for zero-carbon hydrogen production. Yet, soot generated from pyrolysis of hydrocarbons is detrimental to the climate and human health. There is ample experimental and theoretical evidence that suggests polycyclic aromatic hydrocarbons (PAHs) are the molecular precursors to soot particles. The reaction pathways of PAH formation are intricately dependent on a multitude of process parameters, whose kinetic mechanisms are not well-understood in plasma pyrolysis. This project aims to leverage advances in the kinetic modeling of soot formation in combustion, as well as in surrogate modeling and active learning, to systematically investigate the effects of process parameter on the kinetics of PAH formation in plasma pyrolysis of methane. To this end, we propose to use the PAH formation kinetics model developed by the PPPL/PU group based on the well-established ABF and HACA mechanisms, coupled with low-temperature plasma models. We will develop an active learning (AL) framework based on Bayesian optimization to systematically and data-efficiently explore the complex and multivariable parameter space of plasma pyrolysis in order to quantify the effects of plasma and feed parameters on the ABF and HACA kinetic pathways. AL is the branch of machine learning concerned with systematically querying samples from a system (experimental or computational) to train a data-driven model that maps design parameters to a performance criterion. We will use the data generated via AL to perform global sensitivity analysis, combined with uncertainty quantification, to elucidate the impact of different reaction pathways on minimizing formation of soot precursors. This study will result in an improved understanding of kinetics of PAH formation in plasma pyrolysis and can pave the way for more advanced mechanistic studies (e.g., soot nucleation mechanisms). Additionally, the findings will be useful for establishing practical strategies for increasing the pyrolysis efficiency and producing high-grade carbon for synthesis of nanomaterials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗