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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Machine Learning Applied to a Variable Charge Atomistic Model for Cu/Hf Binary Alloy Oxide Heterostructures [Machine Learning a Variable Charge Atomistic Model for Cu/Hf Binary Alloy Oxide Heterostructures]

Alloy oxide heterostructures are essential for a wide variety of energy applications, including anticorrosion coatings, bifunctional catalysis, energy storage, as well as emerging platforms for multilevel nonvolatile memory and neuromorphic devices. The key role played by oxide composition, density, and stoichiometry in governing electrochemical reactions, interface structure, and ionic transport in alloy oxides remains largely unknown. This is primarily due to the lack of variable charge interatomic potential models that can adequately describe the various atomic/ionic interactions in alloy oxides within a unified framework. Here, we introduce a charge transfer ionic potential (CTIP) model for Cu/Hf/O alloy system and demonstrate its ability to accurately capture the complex potential energy surface owing to dynamically varying interactions, including metallic (Cu/Hf), ionic (Cu/Hf/Ox), mixed environment (interfaces). We leverage supervised machine learning methods powered by genetic algorithms coupled with local simplex optimization to efficiently navigate through a high-dimensional parameter space and identify an optimum set of an independent set of CTIP parameters. We train our model against an extensive first-principles based data set that includes lattice constants, cohesive energies, equations of state, and elastic constants of various experimentally observed polymorphs of hafnia, copper oxide, hafnium, as well as copper. Our machine-learned CTIP model captures the structure, elastic properties, thermodynamics, and energetic ordering of various polymorphs. It also accurately predicts the surface properties of both oxides and their metals. To demonstrate the suitability of our CTIP model for investigating dynamic processes, we employed it to identify the atomistic scale mechanisms associated with the initial nanoscale oxidation and surface oxide growth on Cu-doped hafnia surfaces. Here, our machine-learned CTIP model can be used to probe the dynamic response of Cu/Hf/O alloy interfaces subjected to external stimuli (e.g., electric field, pressure, temperature, strain, etc.) and a variety of atomistic phenomena including the dynamics of switching in emerging neuromorphic platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anchoring

This software provides methods and functions for training deep image classification models based on the principle of anchoring. It features a user-friendly PyTorch wrapper that facilitates the easy conversion of any model into an anchored model. The software supports various standard datasets and includes scripts for conducting evaluations. Developed with PyTorch, it is compatible with common neural network architectures used for image data. Additionally, it offers tools for computing evaluation metrics to assess model performance.

Narayanaswamy, Vivek Sivaraman↗
DOE OSTI2025

Artificial Intelligence/Deep Learning FRNN Software for Prediction & Real-Time Control of DIII-D Plasma Control System (PCS)

This collaborative project integrated an improved version of the Artificial Intelligence/Deep Learning FRNN prediction and control software into the real-time DIII-D PCS (plasma control system). A key AI/DL software challenge is to build a modern high-performance computing (HPC) enabled “synthetic plasma simulator” capable of carrying out HPC-driven real-time plasma control applications. This involves development of a deep learning framework to train the surrogate model for a first-principles-based instability analysis simulator (“SGTC”) derived from the global gyrokinetic code GTC. The role of SGTC is to provide accurate and detailed plasma instability information from a real-time AI-based simulator capability to complement the deep learning prediction and control from experimentally-measured signals, such as ECE Imaging, supplemented by synthetic SGTC-ECEI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Hierarchical Modeling and Statistical Calibration for Photometric Redshifts

The cosmological exploitation of modern photometric galaxy surveys requires both accurate (unbiased) and precise (narrow) redshift probability distributions derived from broadband photometry. Existing methodologies do not meet these requirements. Standard template fitting delivers interpretable models and errors, but lacks the flexibility to learn inaccuracies in the observed photometry or spectral templates. Machine learning addresses those issues, but requires representative training data, and the resulting models and uncertainties cannot be interpreted in the context of a physical model or outside of the training data. We present a hierarchical modeling approach simultaneously addressing the issues of flexibility, interpretability, and generalization. It combines template fitting with flexible (machine-learning-like) models to correct the spectral templates, model their redshift distributions, and recalibrate the photometric observations. By optimizing the full posterior distribution of the model and solving for its (thousands of) parameters, one can perform a global statistical calibration of the data and the spectral energy distribution (SED) model. We apply this approach to the public Dark Energy Survey Science Verification data and show that it provides more accurate and compact redshift posterior distributions than existing methods, as well as insights into residual photometric and SED systematics. Here, the model is causal and makes predictions for future data (e.g., additional photometric bandpasses), and its internal parameters and components are interpretable. This approach does not formally require the training data to be complete or representative; in principle, it can even work in regimes in which few or no spectroscopic redshifts are available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

ReclaimingSTEM: A healing-centered counterspace model for inclusive science communication and policy training

The dominant U.S. cultural norms shape science, technology, engineering, and math (STEM), and in turn, these norms shape science communication, further perpetuating oppressive systems. Despite being a core scientific skill, science communication research and practice lack inclusive training spaces that center marginalized identities. We address this need with a healing-centered counterspace grounded in the key principles of inclusive science communication: ReclaimingSTEM. ReclaimingSTEM is a science communication and science policy training space that centers the experiences, needs, and wants of people from marginalized communities. ReclaimingSTEM problematizes and expands the definitions of “what counts” as science communication. We organize ReclaimingSTEM with intentionality, emphasizing inclusion at every part of the process. Since initiating in 2018, five ReclaimingSTEM workshops have been held in multiple locations, both in-person and virtually, reaching more than 700 participants from all over the globe. In this paper, we share our model for ReclaimingSTEM, reflections of workshop participants and speakers, barriers faced during organizing, and recommendations for creating truly inclusive practices in science communication spaces.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

First-principles molten salt phase diagrams through thermodynamic integration

Precise prediction of phase diagrams in molecular dynamics simulations is challenging due to the simultaneous need for long time and large length scales and accurate interatomic potentials. Here, we show that thermodynamic integration from low-cost force fields to neural network potentials trained using density-functional theory (DFT) enables rapid first-principles prediction of the solid–liquid phase boundary in the model salt NaCl. We use this technique to compare the accuracy of several DFT exchange–correlation functionals for predicting the NaCl phase boundary and find that the inclusion of dispersion interactions is critical to obtain good agreement with experiment. Importantly, our approach introduces a method to predict solid–liquid phase boundaries for any material at an ab initio level of accuracy, with the majority of the computational cost at the level of classical potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Computer Security Training

Computers and the internet have changed our lives for the good in many ways, but with change comes risk. In a nuclear regime, risk must be managed appropriately, and to do so, personnel must be properly trained. There are multiple ways to train personnel; however, to properly engage learners and have the key principles transferred to their work environment within their computer security programs, there are two main instructional strategies that should be used. One is for basics concepts and principles while the other is for advanced concepts that is meant to be taken away and applied in their work environment.

Training, computer security, nuclear security, ins↗
DOE OSTI2021

Selecting XFEL single-particle snapshots by geometric machine learning

A promising new route for structural biology is single-particle imaging with an X-ray Free-Electron Laser (XFEL). This method has the advantage that the samples do not require crystallization and can be examined at room temperature. However, high-resolution structures can only be obtained from a sufficiently large number of diffraction patterns of individual molecules, so-called single particles. Here, we present a method that allows for efficient identification of single particles in very large XFEL datasets, operates at low signal levels, and is tolerant to background. This method uses supervised Geometric Machine Learning (GML) to extract low-dimensional feature vectors from a training dataset, fuse test datasets into the feature space of training datasets, and separate the data into binary distributions of “single particles” and “non-single particles.” As a proof of principle, we tested simulated and experimental datasets of the Coliphage PR772 virus. We created a training dataset and classified three types of test datasets: First, a noise-free simulated test dataset, which gave near perfect separation. Second, simulated test datasets that were modified to reflect different levels of photon counts and background noise. These modified datasets were used to quantify the predictive limits of our approach. Third, an experimental dataset collected at the Stanford Linear Accelerator Center. The single-particle identification for this experimental dataset was compared with previously published results and it was found that GML covers a wide photon-count range, outperforming other single-particle identification methods. Moreover, a major advantage of GML is its ability to retrieve single particles in the presence of structural variability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2001

Improving System Engineering Excellence at NASA's Marshall Space Flight Center

NASA's Marshall Space Flight Center (MSFC) management feels that sound system engineering practices are essential for successful project management, NASA studies have concluded that recent project failures could be attributed in part to inadequate systems engineering. A recent survey of MSFC project managers and system engineers' resulted in the recognition of a need for training in Systems Engineering Practices, particularly as they relate to MSFC projects. In response to this survey, an internal pilot short-course was developed to reinforce accepted practices for system engineering at MSFC. The desire of the MSFC management is to begin with in-house training and offer additional educational opportunities to reinforce sound system engineering principles to the more than 800 professionals who are involved with system engineering and project management. A Systems Engineering Development Plan (SEDP) has been developed to address the longer-term systems engineering development needs of MSFC. This paper describes the survey conducted and the training course that was developed in response to that survey.

Takada, Pamela Wallace↗
NASA NTRS2023

An Ensemble Neural Network Model for Predicting Rare-Earth Oxide and Silicate Heat Capacities at High Temperature

In this work, a neural network model was developed to predict the constant pressure heat capacity for materials in the rare-earth oxide—silica material space. Several model architectures were trained and tested on heat capacity data generated from first-principles density functional theory calculations. Hyperparameter optimization was performed, and the optimal model was selected for heat capacity predictions. The optimal model architecture was found to have a root-mean-squared error of 5.12 ± 3.37 J/mol-K. The optimal model architecture was then used in a bagging ensemble model trained using the leave-one-group-out method to provide error estimates for model predictions. The out-of-bag score for the ensemble model was 0.997. The predicted heat capacities agree well with the DFT and experimental results and were computed orders of magnitude faster than DFT simulations. Machine learning shows the potential to provide a suitable surrogate model for thermochemical property predictions for candidate environmental barrier coating materials but refining of input material features and model architectures could further improve accuracy for these models.

environmental barrier coatings↗
DOE OSTI2020

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural and dynamic properties of liquid water by training a neural network force field using first-principles molecular dynamics (FPMD) based on the strongly constrained and appropriately normed meta-generalized gradient approximation exchange-correlation approximation. The FPMD simulation based on density functional theory has become a powerful computational approach for studying a wide range of condensed phase systems. However, its large computational cost makes it difficult to incorporate NQEs in the simulation and investigate temperature dependence of various properties. To circumvent this difficulty, we use an artificial neural network model and employ the thermostatted ring polymer MD approach for studying the temperature dependence of NQEs on various properties. The NQEs generally bring the radial distribution functions closer to the experimental measurements. Translational diffusivity and rotational dynamics of water molecules are both slowed down by the NQEs. The competing inter-molecular and intra-molecular quantum effects on hydrogen bonds, as discussed by Habershon, Markland, and Manolopoulos [J. Chem. Phys. 131(2), 024501 (2019)], can explain the observed temperature dependence of the NQEs on the dynamical properties in our simulation.

Yao, Yi (ORCID:0000000299576979)↗
DOE OSTI2017

Industrial knowledge design: an approach for designing information artifacts

In this study, the authors define a new approach that addresses the challenge of efficiently designing informational artefacts for optimal knowledge acquisition, an important issue in cognitive ergonomics. Termed Industrial Knowledge Design (or InK'D), it draws from information-related (e.g. informatics) and neurosciences-related (e.g. neuroergonomics) disciplines. Although it can be used for a broad scope of communication-driven business functions, our focus as learning professionals is on conveying knowledge for purposes of training, education, and performance support. This paper discusses preliminary principles of InK'D practice that can be employed to maximise the quality and quantity of transferred knowledge through interaction design. The paper codifies tacit knowledge into explicit concepts that can be leveraged by expert and non-expert knowledge designers alike.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Integrated On-Board Charger for Dual Motor Based Electric Vehicle Power Train

This paper presents an integrated on-board charger for dual motor based electric vehicle (EV) power train with silicon carbide semiconductor switch-based traction inverters. The proposed charger architecture reconfigures the traction inverters to be used in the battery charging mode, thereby eliminating several high frequency switches and their accessories. The motor windings are reused as line inductors for the power factor correction (PFC) rectifier stage in the charging mode thereby reducing the requirements of magnetic components. The architectures reduce the cost, weight, and volume of the EV power train. Simulation results are presented to demonstrate the working principle of the proposed architecture.

Mukherjee, Subho [ORNL] (ORCID:0009000672297925)↗
NASA NTRS2012

Refinement of a Method for Identifying Probable Archaeological Sites from Remotely Sensed Data

To facilitate locating archaeological sites before they are compromised or destroyed, we are developing approaches for generating maps of probable archaeological sites, through detecting subtle anomalies in vegetative cover, soil chemistry, and soil moisture by analyzing remotely sensed data from multiple sources. We previously reported some success in this effort with a statistical analysis of slope, radar, and Ikonos data (including tasseled cap and NDVI transforms) with Student's t-test. We report here on new developments in our work, performing an analysis of 8-band multispectral Worldview-2 data. The Worldview-2 analysis begins by computing medians and median absolute deviations for the pixels in various annuli around each site of interest on the 28 band difference ratios. We then use principle components analysis followed by linear discriminant analysis to train a classifier which assigns a posterior probability that a location is an archaeological site. We tested the procedure using leave-one-out cross validation with a second leave-one-out step to choose parameters on a 9,859x23,000 subset of the WorldView-2 data over the western portion of Ft. Irwin, CA, USA. We used 100 known non-sites and trained one classifier for lithic sites (n=33) and one classifier for habitation sites (n=16). We then analyzed convex combinations of scores from the Archaeological Predictive Model (APM) and our scores. We found that that the combined scores had a higher area under the ROC curve than either individual method, indicating that including WorldView-2 data in analysis improved the predictive power of the provided APM.

Tilton, James C.↗
DOE OSTI2022

American-Made Challenges: FLoating Offshore Wind ReadINess (FLOWIN) Prize

The goal of this prize is to establish a pathway to cost-effective domestic manufacture and deployment of gigawatt-scale floating wind farms in U.S. waters. Toward realization of that goal, the prize will: (1) incentivize and support further development of technically and economically viable floating wind platform structures that can support 12-MW-rated or larger wind turbines in water depths over 40 meters. (2) incentivize the creation of a supply chain that will enable domestic on-site manufacturing of floating offshore wind farm components utilizing a skilled and trained workforce. (3) promote awareness of the importance and principles of inclusion and environmental justice.

American-Made Challenges↗
DOE OSTI2016

Structure of the Photo-catalytically Active Surface of SrTiO 3

A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Although SrTiO 3 requires ultraviolet light, after four decades, it is still the "gold standard" for the photo-catalytic splitting of water. It is chemically robust and can carry out both hydrogen and oxygen evolution reactions without an applied bias. While ultrahigh vacuum surface science techniques have provided useful insights, we still know relatively little about the structure of these electrodes in contact with electrolytes under operating conditions. Here, we report the surface structure evolution of a n-SrTiO 3 electrode during water splitting, before and after "training" with an applied positive bias. Operando high-energy X-ray reflectivity measurements demonstrate that training the electrode irreversibly reorders the surface. Scanning electrochemical microscopy at open circuit correlates this training with a 3-fold increase of the activity toward the photo-induced water splitting. A novel first-principles joint density functional theory simulation, constrained to the X-ray data via a generalized penalty function, identifies an anatase-like structure as the more active, trained surface.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation

Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.

Energy - Storage↗