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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 397 records · Page 22

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Federated learning for 2D synchrotron x-ray diffractometry: a cross-institutional approach for phase quantification of Ti–6Al–4V alloy

High-energy Two dimensional (2D) synchrotron x-ray diffractometry provides important insights into the atomistic structure and phase evolution of materials, yet traditional analysis methods remain complex, knowledge-intensive, and computationally demanding. Deep-learning models offer a powerful alternative for automating their analysis. Institutions that hold these datasets may be unwilling to share their data due to privacy and security policies, as well as the challenges associated with large-scale data transfer. As a result, models trained on local datasets often perform well only on their own data but exhibit bias and poor generalization across different instruments or facilities. To overcome these limitations, we explore federated learning (FL) for 2D synchrotron diffractograms, enabling collaborative model training without exchanging raw data. In this study, 2D synchrotron diffractograms of Ti–6Al–4V alloy collected from two independent facilities are used to train convolutional neural networks for predicting the β-phase volume fraction. Experimental results show that federated global models significantly outperform locally trained models in terms of generalization and achieve accuracy comparable to centralized trained models. These findings demonstrate the potential of FL to enable secure, cross-institutional collaboration and enhance the scalability of deep-learning-based materials characterization.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Artificial neural network implementation of a near-ideal error prediction controller

A theory has been developed at the University of Virginia which explains the effects of including an ideal predictor in the forward loop of a linear error-sampled system. It has been shown that the presence of this ideal predictor tends to stabilize the class of systems considered. A prediction controller is merely a system which anticipates a signal or part of a signal before it actually occurs. It is understood that an exact prediction controller is physically unrealizable. However, in systems where the input tends to be repetitive or limited, (i.e., not random) near ideal prediction is possible. In order for the controller to act as a stability compensator, the predictor must be designed in a way that allows it to learn the expected error response of the system. In this way, an unstable system will become stable by including the predicted error in the system transfer function. Previous and current prediction controller include pattern recognition developments and fast-time simulation which are applicable to the analysis of linear sampled data type systems. The use of pattern recognition techniques, along with a template matching scheme, has been proposed as one realizable type of near-ideal prediction. Since many, if not most, systems are repeatedly subjected to similar inputs, it was proposed that an adaptive mechanism be used to 'learn' the correct predicted error response. Once the system has learned the response of all the expected inputs, it is necessary only to recognize the type of input with a template matching mechanism and then to use the correct predicted error to drive the system. Suggested here is an alternate approach to the realization of a near-ideal error prediction controller, one designed using Neural Networks. Neural Networks are good at recognizing patterns such as system responses, and the back-propagation architecture makes use of a template matching scheme. In using this type of error prediction, it is assumed that the system error responses be known for a particular input and modeled plant. These responses are used in the error prediction controller. An analysis was done on the general dynamic behavior that results from including a digital error predictor in a control loop and these were compared to those including the near-ideal Neural Network error predictor. This analysis was done for a second and third order system.

Mcvey, Eugene S.↗

DOE OSTI2026

Machine-learning force-field models for dynamical simulations of metallic magnets

We review recent advances in machine-learning (ML) force-field methods for Landau–Lifshitz–Gilbert simulations of itinerant electron magnets, focusing on their scalability and transferability. Built on the principle of locality, a deep neural-network model is developed to efficiently and accurately predict electron-mediated forces governing spin dynamics. Symmetry-aware descriptors constructed through a group-theoretical approach ensure rigorous incorporation of both lattice and spin-rotation symmetries. The framework is demonstrated using the prototypical s-d exchange model widely employed in spintronics. ML-enabled large-scale simulations reveal novel nonequilibrium phenomena, including anomalous coarsening of tetrahedral spin order on the triangular lattice and the freezing of phase-separation dynamics in lightly hole-doped, strong-coupling square-lattice systems. These results establish ML force-field frameworks as scalable, accurate, and versatile tools for modeling nonequilibrium spin dynamics in itinerant magnets.

Artificial neural networks↗

DOE OSTI2024

Machine Learning Based Prediction of Airflow Maldistribution in A-Type Heat Exchangers

Airflow maldistribution is one of the primary causes of performance degradation in air-to refrigerant heat exchangers (HX) and has been shown to decrease heat transfer by as much as 35%. As a result, many units are oversized to meet the target capacity, resulting in increased system cost and refrigerant charge. Several studies have explored how characteristics like package type and HX geometry impact the flow profile, but results are restricted to a limited range of parameters and cannot be extrapolated to new designs. In this work, a machine learning (ML) model is trained to predict the inlet flow profile of dry air entering A-type HXs across a broad range of geometries and conditions. Flow profiles are generated using a porous media CFD model and used to train an Artificial Neural Network (ANN) which exhibits maximum and average relative L2 norm errors of 0.48 and 0.05. Additionally, these predictions take less than a second to generate resulting in a speed up factor of 2.42E5 compared to CFD. Component-level simulations are conducted to determine the performance degradation resulting from the predicted airflow maldistribution profiles. The new ML model will enable rapid and accurate prediction of performance degradation resulting from airflow maldistribution in A-type HXs, allowing for more accurate and cost-effective HX design.

42 ENGINEERING↗

DOE OSTI2025

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗

NASA NTRS2000

Probing Below the Surface of Mars

In this activity, students will record and graph temperature data to learn about NASA's Mars Microprobe Mission, Deep Space 2, and how the properties of a material affect the transfer of heat.

Deep Space 2 Mars Microprobes classroom experiment↗

NASA NTRS2005

Flying SATS Higher Volume Operations: Training, Lessons Learned, and Pilots' Experiences

Developments in aviation, including new surveillance technologies and quicker, more economical small aircraft, have been identified as driving factors in a potential expansion of the use of non-towered, non-radar airports. The Small Aircraft Transportation System (SATS) project has developed the Higher Volume Operations (HVO) concept that enables pilots to safely arrive and depart these airports in instrument conditions at an increased rate as compared to today's procedures. This is achieved by transferring some traffic management tasks to centralized, ground-based automation, while assigning others to participating pilots aided by on-board tools. This paper describes strategies and lessons learned while training pilots to fly these innovative operations. Pilot approaches to using the experimental displays and dynamic altering systems during training are discussed. Potential operational benefits as well as pit-falls and frustrations expressed by subjects while learning to fly these new procedures are presented. Generally, pilots were comfortable with the procedures and the training process, and expressed interest in its near-term implementation.

Conway, Sheila↗

NASA NTRS2013

Flight Planning Branch NASA Co-op Tour

This semester I worked with the Flight Planning Branch at the NASA Johnson Space Center. I learned about the different aspects of flight planning for the International Space Station as well as the software that is used internally and ISSLive! which is used to help educate the public on the space program. I had the opportunity to do on the job training in the Mission Control Center with the planning team. I transferred old timeline records from the planning team's old software to the new software in order to preserve the data for the future when the software is retired. I learned about the operations of the International Space Station, the importance of good communication between the different parts of the planning team, and enrolled in professional development classes as well as technical classes to learn about the space station.

Marr, Aja M.↗

NASA NTRS1996

DGPS with NASA's ACTS

The U.S. Army Topographic Engineering Center, concerned about frequency license problems inherent with operating data-ready radios to support differential GPS (DGPS), learned of an experiment program the National Aeronautics and Space Administration (NASA) was sponsoring with its prototype digital satellite - the Advanced Communications Technology Satellite (ACTS). ACTS was designed to evaluate many new, untested technologies for eventual transfer to U.S. telecommunications and related industries. The new technologies promised greater data transmission rates and significantly reduced transmission latency. recognizing these benefits, the Topographic Engineering Center designed a DGPS experiment using an ACTS datalink with baselines of 200 kilometers and longer to learn what positional accuracy was possible with leading-edge satellite telecommunications technology.

Dendy, Roger↗

NASA NTRSDate not supplied

DEVELOP’s Approach to Experiential Learning

The NASA DEVELOP Program addresses environmental decision making needs and geoscience workforce development through 10-week feasibility studies that apply Earth observations to environmental issues at hand. The program builds capacity to use geospatial information in both its participants (students, recent graduates, early career professionals, and transitioning career professionals) and partner organizations (federal agencies, state & local governments, non-profits, and private industry). This is accomplished through a structured project execution model that provides opportunities for participants to have autonomy, learn “on the job,” and gain new skillsets for working with remote sensing data. A pipeline of leadership positions enhances opportunities for individuals engaged in the program to get hands-on experience conducting data analyses, communicating their work, leading technical projects, and building their knowledge bank of Earth-observing satellite capabilities. These skillsets and knowledge are then transferred to partners through the projects. This panel contribution will introduce the DEVELOP model, highlight experiences of participants, and share the program’s insights into good practices for effective experiential learning.

Capacity Building↗

DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗

DOE OSTI2025

Modeling Equilibrium Solid–Liquid Interfaces under Effective Constant Chemical Potential Using Machine Learning Interatomic Potentials

The chemical potential (μ) of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot maintain constant chemical potential with reference to a targeted concentration or chemical potential under nonequilibrium or dynamic conditions, as solute species can migrate to the interface and deplete (or enrich) the bulk due to solute-interface interactions. In this study, we introduce a simple and computationally efficient approach named iterative quasi-constant chemical potential molecular dynamics (iqCμMD) simulation, which helps simulate targeted molar concentrations of species in solution. iqCμMD overcomes the limitations of conventional MD by adjusting the number of species in the solution to reach a target bulk concentration (chemical potential), which allows simulation of the interface under the bulk conditions comparable to experiment. We demonstrate our approach using machine learning interatomic potential (MLIP)-based MD simulations of the Na 2 SO 4,aq –graphene interface, and to show the transferability of our approach, we also perform classical force field-based MD simulations of NaCl aq –air and NaCl aq –graphite interfaces, which produce comparable results to previous CμMD simulations. Our results also show that the iqCμMD approach efficiently achieves the desired bulk ion concentration within two iterations, and by utilizing MLIPs, we can achieve converged results using relatively small-scale simulations compared to previous CμMD simulations. By combining iqCμMD with MLIP-driven simulations, solid–liquid interfaces can be modeled under an effective constant chemical potential with DFT-level accuracy. Here, we show that iqCμMD offers a robust and simple computational framework for constant chemical potential simulations, as its only requirement is to be able to converge interfacial simulations with a measurable bulk region.

Chemical structure↗

NASA NTRS2014

JSC Search System Usability Case Study

The advanced nature of "search" has facilitated the movement from keyword match to the delivery of every conceivable information topic from career, commerce, entertainment, learning... the list is infinite. At NASA Johnson Space Center (JSC ) the Search interface is an important means of knowledge transfer. By indexing multiple sources between directorates and organizations, the system's potential is culture changing in that through search, knowledge of the unique accomplishments in engineering and science can be seamlessly passed between generations. This paper reports the findings of an initial survey, the first of a four part study to help determine user sentiment on the intranet, or local (JSC) enterprise search environment as well as the larger NASA enterprise. The survey is a means through which end users provide direction on the development and transfer of knowledge by way of the search experience. The ideal is to identify what is working and what needs to be improved from the users' vantage point by documenting: (1) Where users are satisfied/dissatisfied (2) Perceived value of interface components (3) Gaps which cause any disappointment in search experience. The near term goal is it to inform JSC search in order to improve users' ability to utilize existing services and infrastructure to perform tasks with a shortened life cycle. Continuing steps include an agency based focus with modified questions to accomplish a similar purpose

Meza, David↗

DOE OSTI2025

CMS Token Transition

Within the LHC community, a momentous transition has been occurring in authorization. For nearly 20 years, services within the Worldwide LHC Computing Grid (WLCG) have authorized based on mapping an identity, derived from an X.509 credential, or a group/role, derived from a VOMS extension issued by the experiment. A fundamental shift is occurring to capabilities: the credential, a bearer token, asserts the authorizations of the bearer, not the identity. By the HL-LHC era, the CMS experiment plans for the transition to tokens, based on the WLCG Common JSON Web Token profile, to be complete. Services in the technology architecture include the INDIGO Identity and Access Management server to issue tokens; a HashiCorp Vault server to store and refresh access tokens for users and jobs; a managed token bastion server to push credentials to the HTCondor CredMon service; and HTCondor to maintain valid tokens in long-running batch jobs. We will describe the transition plans of the experiment, current status, configuration of the central authorization server, lessons learned in commissioning token-based access with sites, and operational experience using tokens for both job submissions and file transfers.

43 PARTICLE ACCELERATORS↗

NASA NTRS2012

Why Games Work and the Science of Learning

In 2010, the Navy formally added the Damage Control Trainer (DCT) to the recruit training program at Great Lakes, Illinois. Despite the incredibly dense training schedule at the Navy's boot camp, the instructors were willing to set aside two hours of time for recruits to play a game. Why? Because it worked. Even with just one hour of play, research showed that recruits gained a 50-80% improvement in performance that transferred to Battle Stations 21 (B821), the Navy's capstone training event. This paper explores why games makes these kinds of results possible. It argues that the things that are known to improve learning are almost exactly the same reasons why games work: the time-honored laws of learning. It concludes that the traditional gulf between instructional design and game design is really an issue of perspective, rather than fundamentals.

Murphy, Curtiss↗

DOE OSTI2025

Accelerating Discovery of Atomistic Defects via Machine Learning

The quantification of defects such as vacancies in crystalline structures is a cornerstone of materials science research. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within a crystalline lattice, aiming to expedite detection while improving accuracy. Additionally, we explore the transferability of these ML techniques, identifying characteristics of atomistic imaging data that complicate this task. We show how the integration of ML can drive innovation, providing a powerful tool that will play an increasingly crucial role in the future of materials science.

2D materials↗

DOE OSTI2024

Microscopy modality transfer of steel microstructures: Inferring scanning electron micrographs from optical microscopy using generative AI

Scanning electron microscopy (SEM) is resource intensive, which limits its throughput in some applications. As an alternative, we propose applying computer vision and machine learning to generate high-quality synthetic SEM micrographs from micrographs obtained using light optical microscopy (LOM). Working with a correlated LOM/SEM dataset of dual-phase steel images, we test generative models of various architectures, including encoder-decoder networks, generative adversarial networks (GANs), and diffusion-based models. We find that the diffusion models significantly outperform other methods on both qualitative and quantitative assessments, while preserving key metallurgical meaning. This work establishes diffusion as the state-of-the-art for microscopy modality transfer and demonstrates the potential of AI-powered microscopy to enhance LOM with micron scale structural recreation.

Computer vision↗

NASA NTRS2020

Deep Learning Models for Planetary Seismicity Detection

Research in planetary seismology is fundamentally constrained by a lack of data. Seismo-logical science products of future missions can typically only be informed by theoretical signal/noise characteristics of the environment or likely Earth-analogues. Although objectives can be re-assessed after some initial data-collection upon lander arrival, transfer of high-resolution data back to Earth is costly on lander power usage. Over the last several years, development of GPU computing techniques and open-source high-level APIs have led to rapid advances in deep learning within the fields of computer vision, natural language processing, and collaborative filtering. These techniques are actively being adapted in seismology for a variety of tasks, including: earthquake detection, seismic phase discrimination, and ground-motion prediction. Until the recent detection of mars quakes during the Mars InSight mission, the only other measurements of seismicity recorded outside of Earth was on the Moon during the Apollo missions between 1969 to 1977. These unique data sets have been periodically revisited using new seismological methods, including ambient noise interferometry and Hidden Markov Models. Our objective is to develop a deep learning seismic detector and use it to catalog moonquakes from the Apollo 17 Lunar Seismic Profiling Experiment (LSPE) and compare the results with those obtained by other methods. Additionally, we will assess the accuracy tradeoff between using a training set of lunar data and one composed of Earth seismicity. In this document, we present preliminary results using a prototype classifier trained on a small set of earthquakes that was able to obtain detections for LSPE moonquakes with a greater accuracy than a recent study using Hidden Markov Models.

Civilini, F.↗