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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity

Non-crystalline materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven exploration and design of non-crystalline materials is hampered by the absence of a comprehensive database covering a broad chemical space. In this work, we present the largest computed non-crystalline structure database to date, generated from systematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductivity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching non-crystalline structures provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in universal machine learning potentials, impacting design beyond that of non-crystalline materials. In addition, combining diffusion trajectories from our dataset with models that predict liquidus viscosity and melting temperature could be utilized to develop models for predicting glass-forming ability.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine Learning-based Intrusion Detection for Smart Grid Computing: A Survey

Machine learning (ML)-based intrusion detection system (IDS) approaches have been significantly applied and advanced the state-of-the-art system security and defense mechanisms. In smart grid computing environments, security threats have been significantly increased as shared networks are commonly used, along with the associated vulnerabilities. However, compared to other network environments, ML-based IDS research in a smart grid is relatively unexplored, although the smart grid environment is facing serious security threats due to its unique environmental vulnerabilities. In this article, we conducted an extensive survey on ML-based IDS in smart grids based on the following key aspects: (1) The applications of the ML-based IDS in transmission and distribution side power components of a smart power grid by addressing its security vulnerabilities; (2) dataset generation process and its usage in applying ML-based IDSs in the smart grid; (3) a wide range of ML-based IDSs used by the surveyed papers in the smart grid environment; (4) metrics, complexity analysis, and evaluation testbeds of the IDSs applied in the smart grid; and (5) lessons learned, insights, and future research directions.

SCADA↗
DOE OSTI2024

Precise Motion Control of Hybrid Hydraulic Electric Architecture (HHEA)

Off-highway heavy-duty vehicles have been long-standing users of hydraulic systems for power transmission and control. However, traditional hydraulic systems suffer from significant energy losses which lead to increased operating costs and a larger carbon footprint due to higher CO2 emissions. Improving the efficiency of these mobile machines is crucial not only for reducing their environmental impact but also for saving billions of dollars in operating costs. Currently, the state-of-the-art Load Sensing Architecture uses throttling valves for control, which significantly reduces its efficiency and does not recuperate energy from over-running loads. Researchers have developed several architectures such as Common Pressure Rail systems, Displacement Control, STEAM, and Electrohydraulic Architecture to improve the efficiency of off-road mobile machines. However, each of these architectures has its drawbacks. To increase system efficiency and take advantage of electrification benefits, our research group has developed a novel Hybrid Hydraulic-Electric Architecture (HHEA). The HHEA can significantly improve efficiency, decrease the size of electrical components, and maintain control performance. This new architecture has the potential to revolutionize the off-highway mobile machine industry and lead to a more sustainable future. The HHEA uses a set of common pressure rails to provide the majority of power to the actuators via power-dense hydraulics and uses electric motors for precise control and power modulation. In the context of off-road mobile machines, energy savings are undoubtedly important but it is equally important to consider the machines’ ability to perform tasks with precision and accuracy according to given commands. Therefore, precise motion control is of utmost importance to maintain the utility of Hybrid Hydraulic-Electric Architecture (HHEA). The HHEA presents a unique challenge to motion control due to the discrete pressure changes that occur when the system switches between selected pressure rails. These changes are made to minimize system inefficiencies or to keep the system within the torque capability of the electric motor. Hence, it is important to solve the motion control challenges for HHEA. This thesis aims at developing an effective motion control strategy for HHEA. The dissertation presents a two-tiered control strategy for HHEA, comprising a high-level and a low-level controller. The primary responsibility of the high- level controller is to optimize energy efficiency by making informed pressure rail selections. On the other hand, the low-level controller is focused on achieving precise motion control of the HHEA, which is crucial for realizing the desired reference trajectories. To achieve this, the low-level controller utilizes a passivity-based backstepping integral controller as the nominal control, which handles the motion control between two pressure rail switches. Additionally, a separate least norm controller is utilized as a transition controller to manage motion control during pressure rail transitions. The effectiveness of the combined control strategy is demonstrated through experiments conducted on two hardware-in-the-loop testbeds. Furthermore, the HHEA is installed on the boom and stick actuators of a backhoe arm to build a Human-in-the-Loop system that a human operator can control. A real-time rail switching algorithm is developed to determine pressure rail switching based on present duty cycle information from the operator. Modifications have been made to the human-machine interface to achieve more intuitive control. Modifications include performing control in the task-oriented coordinates, incorporating pressure feedback to enhance control with physical interaction, and using velocity field control to simplify multi-degree-of-freedom tasks and to enable novice operators to perform them with reduced risk, improved efficiency, and productivity. The research in this dissertation makes significant contributions to the field of off-road mobile machine control, providing a novel and effective control strategy for the HHEA, and demonstrating the potential for simplified machine operation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Pd–Methyl Bond Energy─Property Correlations, Noncorrelations, Machine Learning Models, and Application to Polymerization Catalysis

Metal–carbon bonds are a key intermediate in a variety of homogeneous organometallic transformations and often determine the critical thermodynamics and kinetics of catalytic processes. Surprisingly, the influence of different ligands on metal–carbon bond strengths has been largely overlooked. Here, in this study, we evaluated nearly 700 experimental Pd–methyl complexes by calculating their bond dissociation energies using density functional theory (DFT) and compared these bond strengths to several fundamental molecular properties, and this revealed several surprising correlations and noncorrelations. Most surprising was that several fundamental properties, such as the bond length, bond force constant, and bond electron density, have no correlation with bond strength, despite these correlations often holding for main-group compounds. We were indeed able to identify key ligand-dependent chemical features/descriptors that provided a highly accurate machine learning model and provided insight into the general factors that control the Pd–carbon bond strength, such as radical delocalization and nucleophilicity. Insights gained from the Pd–Me bond energy analysis were then applied to CO migratory insertion steps that are part of copolymerization reactions.

binding energy↗
DOE OSTI2024

The ab initio amorphous materials database: Empowering machine learning to decode diffusivity

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven ex- ploration and design of amorphous materials is hampered by the absence of a com- prehensive database covering a broad chemical space. In this work, we present the largest computed amorphous materials database to date, generated from sys- tematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductiv- ity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching amorphous materials provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in uni- versal machine learning potentials, impacting design beyond that of non-crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine Learning Modeling Pipeline for Extracting Nuclear Proliferation Events of Interest from Open Data Sources (U)

In FY2020, the Savannah River National Laboratory (SRNL) and the Sanghani Center for Artificial Intelligence and Data Analytics at Virginia Polytechnic Institute and State University entered a collaboration funded by Department of Energy’s (DOE) Office of Defense Nuclear Nonproliferation Research and Development. The project’s mission was to take the first steps toward developing a demonstration prototype system that uses multiple machine learning and data analytics methods on largescale open data sources to identify new, developing, and/or undeclared nuclear programs. Given the SRNL team’s on-site perspective of events culminating in the DOE’s decision to pursue the Savannah River Plutonium Processing Facility (SRPPF), the team targeted the identification of events and indicators in retrospective datasets that pointed to the activity of “fissile core fabrication at the Savannah River Site” prior to the official announcement in May of 2018. A preliminary modeling pipeline was developed in FY20 that showed the datasets contained adequate signal for continuation of efforts. In FY21, a modular demonstration prototype modeling pipeline has continued in development for two text-based data sources: a broad internet archive (Webhose Ltd.) and a decahose Twitter database (i.e., a global sampling of one in every ten Tweets). The techniques that have been developed rely on graph theory and anomaly detection to identify contextual shifts in key words and phrases at various points in time such that indicators of events of interest could be identified and subsequently, events could be extracted from the corpuses. The foundational concept behind the approaches is that contextual shifts in key words and phrases can act as indicators of events of interest. Both datasets have proven successful in extracting events of interest related to pit production at the Savannah River Site prior to the official announcement. In addition, the pipelines have generated a wide range of events broadly summarized as: the awarding of DOE contracts at major sites, DOE investments in various programs, accidents at DOE national laboratories, speculations about the fate of pit production in the DOE complex, domestic and international shipments and receipts of nuclear materials at DOE sites, termination of non-proliferation agreements with Russia, termination of MOX, new weapons development approvals/testing, nuclear posture reviews, major DOE cleanup/production milestones, political opinions, and nuclear watch groups’ opinions, among many others.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum anomaly detection for collider physics

We explore the use of Quantum Machine Learning (QML) for anomaly detection at the Large Hadron Collider (LHC). In particular, we explore a semi-supervised approach in the four-lepton final state where simulations are reliable enough for a direct background prediction. This is a representative task where classification needs to be performed using small training datasets - a regime that has been suggested for a quantum advantage. We find that Classical Machine Learning (CML) benchmarks outperform standard QML algorithms and are able to automatically identify the presence of anomalous events injected into otherwise background-only datasets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Electric Drive Technologies Research: ELT223 Component Modeling, Co-Optimization, and Trade-Space Evaluation Annual Report

This project is intended to support the development of new traction drive systems that meet the targets of 100 kW/L for power electronics and 50 kW/L for electric machines with reliable operation to 300,000 miles. To meet these goals, new designs must be identified that make use of state-of-the-art and next-generation electronic materials and design methods. Designs must exploit synergies between components, for example converters designed for high-frequency switching using wide band gap (WBG) devices and ceramic capacitors. This project included: (1) a survey of available technologies; (2) investigating new technologies, that for example, reduce volume of thermal management or magnetic components; (3) the development of computer aided design tools that consider the converter volume, reliability, and electrical performance; (4) exercising the design software to evaluate performance gaps and predict the impact of certain technologies and design approaches, i.e. GaN semiconductors, ceramic capacitors, ceramic thermal management components, and select topologies; (5) building and testing hardware prototypes to validate models and concepts. The design tools enable co-optimization of the power module and passive elements and provide some design guidance. At the end of the project, new advanced computing methods, such as machine learning approaches, were considered.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

Machine Learning Predicts Laboratory Earthquakes

Here, we apply machine learning to data sets from shear laboratory experiments, with the goal of identifying hidden signals that precede earthquakes. Here we show that by listening to the acoustic signal emitted by a laboratory fault, machine learning can predict the time remaining before it fails with great accuracy. These predictions are based solely on the instantaneous physical characteristics of the acoustical signal and do not make use of its history. Surprisingly, machine learning identifies a signal emitted from the fault zone previously thought to be low-amplitude noise that enables failure forecasting throughout the laboratory quake cycle. We infer that this signal originates from continuous grain motions of the fault gouge as the fault blocks displace. We posit that applying this approach to continuous seismic data may lead to significant advances in identifying currently unknown signals, in providing new insights into fault physics, and in placing bounds on fault failure times.

58 GEOSCIENCES↗
DOE OSTI2025

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1992

Army (MANTECH) Thrust Area Concept: Optics Thrust Area

With the shrinking of the U.S. Army's material needs and the compression of defense requirements, the Army Manufacturing Technology (MANTECH) Program has the opportunity to advance the manufacturing state-of-the-art and solve near term production problems of the U.S. industrial base. To exploit this opportunity, the Army restructured its MANTECH efforts in FY 90 based on a thrust area concept. Each of the ten current thrusts, directed by a thrust area manager, has a broad technical objective selected to improve specific manufacturing processes. The manager is charged with setting objectives, selecting tasks, monitoring execution, leveraging external resources, and establishing microfactories to promote technology transfer. The Optics Manufacturing Thrust is an example of the concept. It is currently directed at revitalizing the domestic precision optics manufacturing base, now characterized by high labor costs and 1940's technology, through introduction of revolutionary machines, new processes, and Computer Integrated Manufacturing (CIM) principles. Leveraging of MANTECH dollars with those of industry, academia, and state governments led to the establishment of the center for Optics Manufacturing and plans for regional centers. Recognition of the U.S. as a world leader in precision optics manufacturing and a dramatic reduction of both manufacturing time and cost should accrue from thrust area efforts.

Kopacz, Stanley P.↗
DOE OSTI2025

Spatial‐Uniformity–Driven Bayesian Optimization for Rapid Development of Printed Perovskite Solar Cells

Printed metal halide perovskites can enable rapid, roll-to-roll manufacturing of a broad class of optoelectronics—flexible solar cells and imagers among them—while promising cost and speed advantages over incumbent silicon. However, though current methods offer high throughput and patterning capabilities, perovskite films’ spatial heterogeneity remains a challenge for large-area devices. Here, a spatial-uniformity-driven Bayesian optimization (BO) approach is leveraged to accelerate the development of printed perovskite solar cells and improve large-area device performance. Using a BO surrogate model, a 6D design space of ink chemistry and printing physics is explored via extensive iterative experimentation (≈100) informed by an objective function capturing spatial photoluminescence (PL) variance. It is discovered that optimizing for uniformity drives rapid advances in photovoltaic performance, yielding ≈20% power conversion efficiency (PCE) for small area (0.134 cm 2 ) devices and > 16% for large area (1 cm 2 ) devices. This machine-learning approach simultaneously enables rheological comparison of ink formulations that accelerate the leveling of Saffman-Taylor artifacts and improve film uniformity. Here, this showcases uniformity-driven BO as an efficient approach for uncovering the key printing physics and mitigating spatial heterogeneity to enable device scaling beyond small cell areas.

14 SOLAR ENERGY↗
DOE OSTI2022

A Methodology for Evaluating Operator Usage of Machine Learning Recommendations for Power Grid Contingency Analysis

This work presents the application of a methodology to measure domain expert trust and workload, elicit feedback, and understand the technological usability and impact when a machine learning assistant is introduced into contingency analysis for real-time power grid simulation. The goal of this framework is to rapidly collect and analyze a broad variety of human factors data in order to accelerate the development and evaluation loop for deploying machine learning applications. We describe our methodology and analysis, and we discuss insights gained from a pilot participant about the current usability state of an early technology readiness level (TRL) artificial neural network (ANN) recommender.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Introduction to the special topic on inertial confinement fusion diagnostics

In the first decade of the 21st century, the United States began operating three leading Inertial Confinement Fusion (ICF) and High-Energy Density Physics (HEDP) facilities. The National Ignition Facility (NIF) began its quest to first surpass the Lawson Criterion and then reach thermonuclear ignition and thermonuclear gain. The Omega EP (Extended Performance) laser provides unprecedented energy, reliability, and consistency for petawatt (PW)-class laser experiments. The Omega laser continues to support over 1000 ICF and HEDP experiments each year. The Z pulsed power machine is a Z-pinch plasma confinement device that was refurbished to increase current drive and improve reliability. The extreme states of matter created in these new facilities required advancement of many technologies. The most important among these was the significant improvement in instrumentation capabilities needed to diagnose plasma conditions and resulting nuclear products. The instruments needed a better temporal, spatial, and energy resolution. They also needed to be hardened against EMP and radiation. Typical events in an ICF implosion include compressing the deuterium–tritium (DT) fuel to greater than 60 g/cm 3 and heating the DT to a temperature greater than 10 keV (110 000 000 K). The DT atoms react to produce 14 MeV neutrons from a volume with a radius of ~30 μm. When the fuel ignites, the DT burn prop agates into cold fuel and the neutron-emitting region can reach sizes of over 200 μm. Furthermore, the burn typically lasts less than 150 ps, but the burn duration will decrease as the DT yield increases. Burn durations as short as 90 ps have been recorded and are predicted to decrease still further to 20 ps. X-ray imaging diagnostics are needed to measure the acceleration and velocity of the capsule enclosing the DT, where the implosion velocities can reach over 400 km/s.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Learning to Solve Large-Scale Security-Constrained Unit Commitment Problems

Security-constrained unit commitment (SCUC) is a fundamental problem in power systems and electricity markets. In practical settings, SCUC is repeatedly solved via mixed-integer linear programming (MIP), sometimes multiple times per day, with only minor changes in input data. In this work, we propose a number of machine learning techniques to effectively extract information from previously solved instances in order to significantly improve the computational performance of MIP solvers when solving similar instances in the future. Based on statistical data, we predict redundant constraints in the formulation, good initial feasible solutions, and affine subspaces where the optimal solution is likely to lie, leading to a significant reduction in problem size. Computational results on a diverse set of realistic and large-scale instances show that using the proposed techniques, SCUC can be solved on average 4.3 times faster with optimality guarantees and 10.2 times faster without optimality guarantees, with no observed reduction in solution quality. Out-of-distribution experiments provide evidence that the method is somewhat robust against data-set shift. Summary of Contribution. The paper describes a novel computational method, based on a combination of mixed-integer linear programming (MILP) and machine learning (ML), to solve a challenging and fundamental optimization problem in the energy sector. The method advances the state-of-the-art, not only for this particular problem, but also, more generally, in solving discrete optimization problems via ML. We expect that the techniques presented can be readily used by practitioners in the energy sector and adapted, by researchers in other fields, to other challenging operations research problems that are solved routinely.

Machine Learning↗
NASA NTRS2021

Machine Learning to Predict Joint Performance in Epoxy Composites Based on Process Parameters

Polymer matrix composites are gaining popularity in the aerospace industry due to their high specific strength, fatigue properties, and processability. However, based on current FAA certification guidelines, manufacturers utilizing current state-of-the-art composites made with adhesive bonds commonly install redundant fasteners to guarantee the strength of these adhesively bonded composite parts. The number of fasteners in a single-aisle commercial transport aircraft is typically on the order of 105, which reduces manufacturing rate, increases cost tremendously, and reduces the advantage of the specific strength composites provide. Due to this, the Adhesive Free Bonding of Composites (AERoBOND) project at NASA Langley Research Center has developed a novel assembly process to manufacture complex composite parts without the use of adhesives and fasteners. However, optimization of the process is currently challenging due to the complex and interdependent process parameters. To assist with the optimization, four machine learning algorithms utilizing gradient boosting decision trees were created to provide predictions for the mechanical and characterization properties of the composite parts. Approximately 200 random states from each algorithm were tested, and the models from each state were isolated and analyzed based on their accuracy, a validation process, and their feature importance. This analysis concluded that the models created from the machine learning algorithms could accelerate a parametric study for the AERoBOND process by rapidly optimizing process parameters to achieve desired performance characteristics.

Brennen Michael Middleton↗
DOE OSTI2022

PICSAR-QED: a Monte Carlo module to simulate strong-field quantum electrodynamics in particle-in-cell codes for exascale architectures

Abstract Physical scenarios where the electromagnetic fields are so strong that quantum electrodynamics (QED) plays a substantial role are one of the frontiers of contemporary plasma physics research. Investigating those scenarios requires state-of-the-art particle-in-cell (PIC) codes able to run on top high-performance computing (HPC) machines and, at the same time, able to simulate strong-field QED processes. This work presents the PICSAR-QED library, an open-source, portable implementation of a Monte Carlo module designed to provide modern PIC codes with the capability to simulate such processes, and optimized for HPC. Detailed tests and benchmarks are carried out to validate the physical models in PICSAR-QED, to study how numerical parameters affect such models, and to demonstrate its capability to run on different architectures (CPUs and GPUs). Its integration with WarpX, a state-of-the-art PIC code designed to deliver scalable performance on upcoming exascale supercomputers, is also discussed and validated against results from the existing literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

Machine Learning to Predict Joint Performance in Epoxy Composites Based on Process Parameters

Polymer matrix composites are gaining popularity in the aerospace industry due to their high specific strength, fatigue properties, and processability. However, based on current FAA certification guidelines, manufacturers utilizing current state-of-the art composites made with adhesive bonds commonly install redundant fasteners to guarantee the strength of these adhesively bonded composite parts.1,2 The number of fasteners in a single-aisle commercial transport aircraft is typically on the order of 105, which reduces manufacturing rate, increases cost tremendously, and reduces the advantage of the specific strength composites provide. Due to this, the Adhesive Free Bonding of Composites (AERoBOND) project at NASA Langley Research Center has developed a novel assembly process to manufacture complex composite parts without the use of adhesives and fasteners.1 However, optimization of the process is currently challenging due to the complex and interdependent process parameters. To assist with the optimization, four machine learning algorithms utilizing gradient boosting decision trees were created to provide predictions for the mechanical and characterization properties of the composite parts. Approximately 200 random states from each algorithm were tested, and the models from each state were isolated and analyzed based on their accuracy, a validation process, and their feature importance. This analysis concluded that the models created from the machine learning algorithms could accelerate a parametric study for the AERoBOND process by rapidly optimizing process parameters to achieve desired performance characteristics.

Brennen M Middleton↗