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All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Fermi-LAT Gamma-ray Bursts and Insight from Swift

A new revolution in GRB observation and theory has begun over the last 3 years since the launch of the Fermi gamma-ray space telescope. The new window into high energy gamma-rays opened by the Fermi-LAT is providing insight into prompt emission mechanisms and possibly also afterglow physics. The LAT detected GRBs appear to be a new unique subset of extremely energetic and bright bursts. In this talk I will discuss the context and recent discoveries from these LAT GRBs and the large database of broadband observations collected by Swift over the last 7 years and how through comparisons between the Swift, GBM, and LAT GRB samples, we can learn about the unique characteristics and relationships between each population.

Racusin, Judith L.↗
DOE OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fast and Accurate Predictions of Total Energy for Solid Solution Alloys with Graph Convolutional Neural Networks

We use graph convolutional neural networks (GCNNs) to produce fast and accurate predictions of the total energy of solid solution binary alloys. GCNNs allow us to abstract the lattice structure of a solid material as a graph, whereby atoms are modeled as nodes and metallic bonds as edges. This representation naturally incorporates information about the structure of the material, thereby eliminating the need for computationally expensive data pre-processing which would be required with standard neural network (NN) approaches. We train GCNNs on ab-initio density functional theory (DFT) for copper-gold (CuAu) and iron-platinum (FePt) data that has been generated by running the LSMS-3 code, which implements a locally self-consistent multiple scattering method, on OLCF supercomputers Titan and Summit. GCNN outperforms the ab-initio DFT simulation by orders of magnitude in terms of computational time to produce the estimate of the total energy for a given atomic configuration of the lattice structure. We compare the predictive performance of GCNN models against a standard NN such as dense feedforward multi-layer perceptron (MLP) by using the root-mean-squared errors to quantify the predictive quality of the deep learning (DL) models. We find that the attainable accuracy of GCNNs is at least an order of magnitude better than that of the MLP.

Lupo Pasini, Massimiliano↗
DOE OSTI2022

Resilient Observer Design for Cyber-Physical Systems with Data-Driven Measurement Pruning

Resilient observer design for Cyber-Physical Systems (CPS) in the presence of adversarial false data injection attacks (FDIA) is an active area of research. The existing state-of-the-art algorithms tend to break down as more and more knowledge of the system is built into the attack model; also as the percentage of attacked nodes increases. From the view of optimization theory, the problem is often cast as a classical error correction problem for which a theoretical limit of has been established as the maximum percentage attacked nodes for which state recovery is guaranteed. Beyond this limit, the performance of -minimization based schemes, for instance, deteriorates rapidly. Similar performance degradation occurs for other types of resilient observers beyond certain percentages of attacked nodes. In order to increase the corresponding percentage of attacked nodes for which state recoveries can be guaranteed, researchers have begun to incorporate prior information into the underlying resilient observer design framework. For the most pragmatic cases, this prior information is often obtained through a data-driven machine learning process. Existing results have shown a strong positive correlation between the maximum attacked percentages that can be tolerated and the accuracy of the data-driven model. Motivated by these results, this chapter examines the case for pruning algorithms designed to improve the Positive Prediction Value (PPV) of the resulting prior information, given stochastic uncertainty characteristics of the underlying machine learning model. Theoretical quantification of the achievable improvement is given. Simulation results show that the pruning algorithm significantly increases the maximum correctable percentage of attacked nodes, even for machine learning model whose prediction power is comparable to the random flip of a coin.

Resilient Observer, Cyber-physical Systems, Data-D↗
NASA NTRS2003

Metal Cutting Theory and Friction Stir Welding Tool Design

Friction Stir Welding (FSW) is a relatively new industrial process that was invented at The Weld Institute (TWI, United Kingdom) and patented in 1992 under research funded by in part by the National Aeronautics and Space Administration (NASA). Often quoted advantages of the process include good strength and ductility along with minimization of residual stress and distortion. Less well advertised are the beneficial effects of this solid state welding process in the field of occupational and environmental safety. It produces superior weld products in difficult to weld materials without producing any toxic fumes or solid waste that must be controlled as hazardous waste. In fact, it reduces noise pollution in the workspace as well. In the early days of FSW, most welding was performed on modified machine tools, in particular on milling machines with modified milling cutters. In spite of the obvious milling heritage of the process, the techniques and lessons learned from almost 250 years of successful metalworking with milling machines have not been applied in the field of modern Friction Stir Welding. The goal of the current research was to study currently successful FSW tools and parameterize the process in such a way that the design of new tools for new materials could be accelerated. Along the way, several successful new tooling designs were developed for current issues at the Marshall Space Flight Center with accompanying patent disclosures

Payton, Lewis N.↗
DOE OSTI2024

Probing the Isospin Composition of Short-Range Correlated Pairs at Jefferson Lab Hall B

Nucleons in short-range correlated (SRC) pairs, due to their close proximity and high relative momentum, can provide insight into the short-range part of the strong nuclear interaction. In particular, the prevalence of np pairs is due to the dominance of a tensor term for correlated nucleons with momenta of approximately 400?600 MeV/c. This dissertation comprises two studies advancing the community?s understanding of the isospin composition of SRC pairs. First, I performed a study of proton and neutron knockout from initially low-momentum and high-momentum states in 3He. Previous work has shown that protons are disproportionately represented in high-momentum states in neutron-rich nuclei. I demonstrate that spectral functions for the proton-rich nucleus 3He predict, in agreement with data, that neutrons are disproportionately represented in high-momentum states, but that 3He does not display the same strong prevalence of np pairs that is observed in larger nuclei. Second, Generalized Contact Formalism (GCF), a well-supported theory for predicting SRC behavior, predicts the transition from an isospin-dependent, tensor-dominant interaction at intermediate distances to a scalar-dominant, isospin-independent interaction at very short distances. This dissertation uses data from the CLAS12 Nuclear Targets Experiments in Hall B at Jefferson Lab to measure the relative abundances of pp and pn pairs for increasing relative momentum and decreasing separation. I provide an independent confirmation of the previously-observed increase in pp pairs at increasing momentum of the struck nucleon. I also contribute to the application of the new CLAS12 Central Neutron Detector by precisely measuring the neutron detection efficiency and developing a machine learning model for rejecting charged particle background.

Seroka, Erin↗
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
DOE OSTI2026

Deep Neural Networks are Adaptive to Function Regularity and Data Distribution in Approximation and Estimation

Deep learning has exhibited remarkable results across diverse areas. To understand its success, substantial research has been directed towards its theoretical foundations. Nev- ertheless, the majority of these studies examine how well deep neural networks can model functions with uniform regularities. In this paper, we explore a different angle: how deep neural networks can adapt to varying degrees of smoothness in functions and nonuni- form data distributions across different locations and scales. More precisely, we focus on a broad class of functions defined by nonlinear tree-based approximation methods. This class encompasses a range of function types, such as functions with uniform regularities and discontinuous functions. We develop nonparametric approximation and estimation theories for this class using deep ReLU networks. Our results show that deep neural networks are adaptive to the nonuniform smoothness of functions and nonuniform data distributions at different locations and scales. We apply our results to several function classes, and derive the corresponding approximation and generalization errors. The validity of our results is demonstrated through numerical experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

RAVEN Theory Manual

RAVEN is a software framework able to perform parametric and stochastic analysis based on the response of complex system codes. The initial development was aimed at providing dynamic risk analysis capabilities to the thermohydraulic code RELAP-7, currently under development at Idaho National Laboratory (INL). Although the initial goal has been fully accomplished, RAVEN is now a multi-purpose stochastic and uncertainty quantification platform, capable of communicating with any system code. In fact, the provided Application Programming Interfaces (APIs) allow RAVEN to interact with any code as long as all the parameters that need to be perturbed are accessible by input files or via python interfaces. RAVEN is capable of investigating system response and explore input space using various sampling schemes such as Monte Carlo, grid, or Latin hypercube. However, RAVEN strength lies in its system feature discovery capabilities such as: constructing limit surfaces, separating regions of the input space leading to system failure, and using dynamic supervised learning techniques. The development of RAVEN started in 2012 when, within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the need to provide a modern risk evaluation framework arose. RAVEN’s principal assignment is to provide the necessary software and algorithms in order to employ the concepts developed by the Risk Informed Safety Margin Characterization (RISMC) program. RISMC is one of the pathways defined within the Light Water Reactor Sustainability (LWRS) program. In the RISMC approach, the goal is not just to identify the frequency of an event potentially leading to a system failure, but the proximity (or lack thereof) to key safety-related events. Hence, the approach is interested in identifying and increasing the safety margins related to those events. A safety margin is a numerical value quantifying the probability that a safety metric (e.g. peak pressure in a pipe) is exceeded under certain conditions. Most of the capabilities, implemented having RELAP-7 as a principal focus, are easily deployable to other system codes. For this reason, several side activates have been employed (e.g. RELAP5-3D, any MOOSE-based App, etc.) or are currently ongoing for coupling RAVEN with several different software. The aim of this document is to provide a set of commented examples that can help the user to become familiar with the RAVEN code usage.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Exploration of Advanced Probabilistic and Stochastic Design Methods

The primary objective of the three year research effort was to explore advanced, non-deterministic aerospace system design methods that may have relevance to designers and analysts. The research pursued emerging areas in design methodology and leverage current fundamental research in the area of design decision-making, probabilistic modeling, and optimization. The specific focus of the three year investigation was oriented toward methods to identify and analyze emerging aircraft technologies in a consistent and complete manner, and to explore means to make optimal decisions based on this knowledge in a probabilistic environment. The research efforts were classified into two main areas. First, Task A of the grant has had the objective of conducting research into the relative merits of possible approaches that account for both multiple criteria and uncertainty in design decision-making. In particular, in the final year of research, the focus was on the comparison and contrasting between three methods researched. Specifically, these three are the Joint Probabilistic Decision-Making (JPDM) technique, Physical Programming, and Dempster-Shafer (D-S) theory. The next element of the research, as contained in Task B, was focused upon exploration of the Technology Identification, Evaluation, and Selection (TIES) methodology developed at ASDL, especially with regards to identification of research needs in the baseline method through implementation exercises. The end result of Task B was the documentation of the evolution of the method with time and a technology transfer to the sponsor regarding the method, such that an initial capability for execution could be obtained by the sponsor. Specifically, the results of year 3 efforts were the creation of a detailed tutorial for implementing the TIES method. Within the tutorial package, templates and detailed examples were created for learning and understanding the details of each step. For both research tasks, sample files and tutorials are attached in electronic form with the enclosed CD.

Marvis, Dimitri N.↗
NASA NTRS2003

Exploration of Advanced Probabilistic and Stochastic Design Methods

The primary objective of the three year research effort was to explore advanced, non-deterministic aerospace system design methods that may have relevance to designers and analysts. The research pursued emerging areas in design methodology and leverage current fundamental research in the area of design decision-making, probabilistic modeling, and optimization. The specific focus of the three year investigation was oriented toward methods to identify and analyze emerging aircraft technologies in a consistent and complete manner, and to explore means to make optimal decisions based on this knowledge in a probabilistic environment. The research efforts were classified into two main areas. First, Task A of the grant has had the objective of conducting research into the relative merits of possible approaches that account for both multiple criteria and uncertainty in design decision-making. In particular, in the final year of research, the focus was on the comparison and contrasting between three methods researched. Specifically, these three are the Joint Probabilistic Decision-Making (JPDM) technique, Physical Programming, and Dempster-Shafer (D-S) theory. The next element of the research, as contained in Task B, was focused upon exploration of the Technology Identification, Evaluation, and Selection (TIES) methodology developed at ASDL, especially with regards to identification of research needs in the baseline method through implementation exercises. The end result of Task B was the documentation of the evolution of the method with time and a technology transfer to the sponsor regarding the method, such that an initial capability for execution could be obtained by the sponsor. Specifically, the results of year 3 efforts were the creation of a detailed tutorial for implementing the TIES method. Within the tutorial package, templates and detailed examples were created for learning and understanding the details of each step. For both research tasks, sample files and tutorials are attached in electronic form with the enclosed CD.

Mavris, Dimitri N.↗
DOE OSTI2021

Symbolic pregression: Discovering physical laws from distorted video

In this work, we present a method for unsupervised learning of equations of motion for objects in raw and optionally distorted unlabeled synthetic video (or, more generally, for discovering and modeling predictable features in time-series data). We first train an autoencoder that maps each video frame into a low-dimensional latent space where the laws of motion are as simple as possible, by minimizing a combination of nonlinearity, acceleration, and prediction error. Differential equations describing the motion are then discovered using Pareto-optimal symbolic regression. We find that our pre-regression (“pregression”) step is able to rediscover Cartesian coordinates of unlabeled moving objects even when the video is distorted by a generalized lens. Using intuition from multidimensional knot theory, we find that the pregression step is facilitated by first adding extra latent space dimensions to avoid topological problems during training and then removing these extra dimensions via principal component analysis. An inertial frame is autodiscovered by minimizing the combined equation complexity for multiple experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

SOC Microstructural Property Estimator

This pre-trained ML model is a tool that uses basic compositional parameters for porous solid oxide cell (SOC) electrodes - the phase fractions and mean particle/pore diameters – as inputs and uses them to estimate additional electrochemical performance parameters: active (i.e., connected) TPB density, all tortuosity factors, and phase pair specific interfacial areas. The electrode is assumed to be composed of two solid phases and a pore phase. The property calculations are performed using neural network regression models trained on a large bank of synthetic electrode microstructural data that NETL has generated using the program DREAM3D (that bank is also hosted on EDX: https://edx.netl.doe.gov/dataset/soc-synthetic-microstructure-bank). This means the generated parameters are based on training from actual measured properties from 3D microstructures, not estimated from geometric simplifications. This tool was developed and is intended to replace percolation theory calculations in models that use hypothetical electrode properties. An example use case would be running SOC performance simulations across a parametric sweep of electrode designs (e.g., varying phase fractions and particle sizes) and assessing how it impacts the electrochemical performance of the SOC. Within the parameter space of the training data (statistics of that parameter space is provided in the readme file), this model achieves sub-5% mean absolute percent errors, an order of magnitude less error than percolation theory across the same parameter space. However, be aware that this tool was developed with parametric simulations in mind, and users are encouraged to assess accuracy for their own specific use case rather than taking accuracy metrics at face value. More info, including a usage guide, is in the included readme file. This tool should be cited with the DOI number provided.

Electrode Microstructure↗
DOE OSTI2022

From lattice QCD to in-medium heavy-quark interactions via deep learning

Bottomonium states are key probes for experimental studies of the quark-gluon plasma (QGP) created in high-energy nuclear collisions. Theoretical models of bottomonium productions in high-energy nuclear collisions rely on the in-medium interactions between the bottom and antibottom quarks, which can be characterized by real (V R (T, r)) and imaginary (V I (T, r)) potentials, as functions of temperature and spatial separation. Recently, the masses and thermal widths of up to 3S and 2P bottomonium states in QGP were calculated using lattice quantum chromodynamics (LQCD). Starting from these LQCD results and through a novel application of deep neural network (DNN), here, we obtain model-independent results for V R (T, r) and V I (T, r). The temperature dependence of V R (T, r) was found to be very mild between T ≈ 0 - 330 MeV. Meanwhile, VI(T, r) shows rapid increase with T and r, which is much larger than the perturbation theory based expectations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

NNL.Fe.qSNAP-ZBL.2024.1: A Fe Spectral Neighbor Analysis Potential for Radiation Damage Simulations

The NNL.Fe.qSNAP-ZBL.2024.1 machine-learned potential (MLP) has been generated to support the development of an elemental body-centered cubic (BCC) Fe athermal recombination corrected neutron damage model and simulations of primary recoil atom (PRA) cascades in BCC Fe. This MLP is a quadratic spectral neighbor analysis potential (qSNAP) hybridized with the universal Ziegler-Beirsack-Littmark (ZBL) potential at short-range and is named according to Naval Nuclear Laboratory MLP naming conventions (NNL.material-system.MLP-type.year.version). Training set calculations for Fe are presented along with the subsequent MLP fitting procedure. A key criterion of the fitting procedure is that ZBL describes the short-range interaction with minimal impact on the MLP. The MLP is compared to density functional theory (DFT) predicted properties relevant to radiation damage simulation, including threshold displacement energies, for validation. The NNL.Fe.qSNAP-ZBL.2024.1 potential is considered suitable for molecular dynamics (MD) simulations of radiation defects up to 800 K and PRA cascades in BCC Fe up to around 10 keV. The potential can additionally be used on a limited basis for recoils of 10–20 keV, within which range the emergence of structures outside the training set in cascade simulations may cause system instabilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of EDS to ab initio molecular dynamics (AIMD) simulation based on electronic density functional theory (DFT), the AIMD simulations of water were biased to reproduce its experimentally derived solvation structure. In particular, by solely biasing the O-O pair correlation functions, other structural and dynamical properties that were not biased were improved. In this work, the hypothesis is tested that directly biasing the OH pair correlation (and hence the H-O∙∙∙H hydrogen bonding), will provide an even better improvement of DFT-based water properties in AIMD simulations. The logic behind this hypothesis is that for most electronic DFT descriptions of water the hydrogen bonding is known to be deficient due to anomalous charge transfer and over polarization in the DFT. Using recent advances to the EDS learning algorithm, we thus train a minimal bias on AIMD water that reproduces the O-H radial distribution function derived from the highly accurate MB-pol model of water. Finally, it is then confirmed that biasing the O-H pair correlation alone can lead to improved AIMD water properties, with structural and dynamical properties in even closer to experiment than the previous EDS-AIMD model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

We present an approach for quantitatively predicting the temperature-dependent single-component adsorption behavior of linear alkanes in silica and Na-exchanged cationic zeolites using machine learning (ML) models trained from extensive molecular simulations based on force fields with coupled cluster accuracy. A high-performing classification model was developed to distinguish between instances with negligible and non-negligible adsorption. Subsequently, two ML models were trained to predict the single-component adsorption loading and the heat of adsorption at any pressure at 300 K for any zeolite topology and silicon-to-aluminum ratio. The ML models were trained on International Zeolite Association (IZA) zeolites, and their transferability to hypothetical zeolites was successfully validated. We then expand the power of these predictions to adsorbed mixtures at arbitrary temperatures by integrating them with the Clausius–Clapeyron equation and ideal adsorbed solution theory (IAST). This approach was validated and then applied to a temperature swing adsorption separation process to demonstrate its practical utility. We demonstrate how predictions from this ML-enabled approach can allow the selection of high-performing materials that are then validated using detailed molecular simulations based on quantitatively accurate force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

The Nasa Multiscale Analysis Tool: an Enabling Platform for Achieving Vision 2040

Vision 2040 is a community-driven consensus document, written in 2018, aimed at defining the potential 25-year future state required for performing integrated multiscale modeling of materials and systems for future aerospace and aeronautical applications. Nine Vision Key Elements (KEs) were defined along with associated technical gaps. This paper will address current NASA GRC research efforts utilizing the NASA Multiscale Analysis Tool (NASMAT). This paper will specifically focus on NASMAT’s ability to address gaps in three of the nine Vision 2040 KEs: 1) Models and Methods, 2) Multiscale Measurements and Characterization Tools and Methods, and 6) Data, Informatics, and Visualization. NASMAT is a versatile platform for performing computationally efficient multiscale analyses of heterogeneous materials. NASMAT offers the user flexibility to define an arbitrary number of length scales (levels) where a variety of micromechanics theories can be implemented at each level. Micromechanics theories can be selected to balance accuracy and computational efficiency and range from analytical (Mori-Tanaka) to several semi-analytical (method of cells) formulations. NASMAT can also be coupled with external software and used to perform multiscale analyses of more complex structures. The paper will include a recent application of NASMAT to model a complex, three-dimensional woven composite, with a particular emphasis placed on multiscale measurements utilized to enhance the quality of the multiscale analysis. Since typical NASMAT analyses can be completed in on the order of seconds to minutes, a second example will demonstrate NASMAT’s ability to generate large quantities of data useful for sensitivity analysis, uncertainty quantification, or machine learning applications. Current progress on developing multiscale data visualization tools will also be addressed along with the challenges associated with and proposed solutions for sifting through large amounts of data. These examples will demonstrate that NASMAT is an enabling platform for achieving the goals in Vision 2040.

Vision 2040↗