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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 127 records · Page 7

Accelerating laser ray tracing in high fidelity physics simulations of laser melting using squeeze U-net

Laser melting is a core component of the ongoing industrial revolution, dubbed Industry 4.0, as lasers facilitate fast and precise melting and fusion in advanced manufacturing. There is a strong need to optimize the laser process using simulations. However, this has proven challenging as high fidelity simulations are needed for predictive modeling and this is currently prohibitively expensive even when run on hundreds of processors on high performance computers. The challenge is capturing complex physics of laser material interaction, fluid dynamics, thermal physics and material phase transformations at various length and time scales. To close this technological gap, we modified a squeeze U-net to accelerate the laser ray tracing component of such high fidelity models by ~4x–40x while preserving the core physics principle of conservation of energy with 97% accuracy. This approach enables the accurate modeling of global laser energy absorption as a function of local surface temperatures and complex surface topologies, which govern the reflection directions and energy losses of laser rays upon interacting with the material surface.

Computer science↗

A generalized and adaptable tensor-contraction-based cluster expansion formalism for multicomponent solids

Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has served as the standard workaround to improve computational efficiency. However, the standard CE technique is difficult to extend to exotic and/or low-symmetry lattices, often implemented via iteration over particular cluster types, which must be enumerated per lattice structure. In this work, we introduce the tensor cluster expansion (TCE), implemented in the open-source code tce-lib, which maps correlation functions to mixed tensor contractions, eliminating the need to iterate over cluster types and additionally making the calculation of correlation functions well-suited for massively parallel architectures like GPUs. We show that local interaction energies are an immediate consequence of the TCE formalism, yielding nearly $\mathcal{O}$(1) energy difference calculations. We then use this formalism to fit CE models for the TaW and CoNiCrFeMn systems, and use these models to respectively compute the enthalpy of mixing curve and Cowley short-range order parameters, showing excellent agreement with ground truth data.

Cluster expansion↗

Band structures and Z 2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy elements, such as the transition-metal dichalcogenides (TMDs), relativistic effects must be taken into account in first-principles calculations. We present an all-electron method based on the four-component Dirac Hamiltonian and Gaussian-type orbitals (GTOs) that overcomes complications associated with linear dependencies and ill-conditioned matrices that arise when diffuse functions are included in the basis. Until now, there has been no systematic study of the convergence of GTO basis sets for periodic solids either at the nonrelativistic or the relativistic level. Here, in this study, we provide such a study of relativistic band structures of the 2D TMDs in the hexagonal (2H), tetragonal (1T), and distorted tetragonal (1T') structures, along with a discussion of their SOC-driven properties (Rashba splitting and Z 2 topological invariants). We demonstrate the viability of our approach even when large basis sets with multiple basis functions involving various valence orbitals (denoted triple- and quadruple-ζ) are used in the relativistic regime. Our method does not require the use of pseudopotentials and provides access to all electronic states within the same framework. Our study paves the way for direct studies of material properties, such as the parameters in spin Hamiltonians, that depend heavily on the electron density near atomic nuclei where relativistic and SOC effects are the strongest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Enabling Grid-Forming Control with Fault Ride-Through in Unbalanced Distribution Networks

Distribution networks are often unbalanced, causing oscillatory responses in inverter control designed for balanced conditions. Here, to address this problem, this paper proposes a novel time-domain transformation appropriate for inverter control and enables the decomposition of three-phase unbalanced signals into constant positive and negative components. Relations useful for calculating unbalanced active and reactive power are derived from first principle, providing insight into vector products of unbalanced three-phase signals. Furthermore, a grid-forming control effective under unbalanced conditions is developed, which delivers superior performance while meeting UNIFI1 specifications for grid-forming control under unbalanced conditions. specifications applicable to category 4 inverter-based resource, like setting and regulating frequency/voltage, providing voltage support, sharing active power, injecting negative sequence current, and riding through faults. A current limiter is proposed for safe fault ride-through and integrates with the grid-forming control featuring frequency/voltage droop controllers and current and voltage control loops. The transformation of interconnected inverters is formulated and stability of the proposed control analyzed to support robust parameter selections. The effectiveness of the proposed transformation and grid-forming control is demonstrated through analytical results and real-time simulation of a IEEE 123 distribution network on the Real-Time Digital Simulator. Comparison with existing methods shows that the proposed strategy satisfies the UNIFI specifications with a much better performance.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

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↗

Solid oxide metal-air redox batteries (SOMARB)

The solid oxide metal-air redox batteries (SOMARB), composed of reversible solid oxide fuel cell (RSOFC) and energy storage unit (ESU), is an emerging technology for large-scale energy storage owing to its advantages in high energy density, high rate capability, decoupled energy and power components, all solid state structure, high safety and scalability. Starting with introducing the working principle of this battery, thermodynamics and kinetics, and battery chemistries based on Fe, Mo, and Wo of SOMARB are illustrated. The strategies to improve the performance of Fe-based SOMARB via optimizing RSOFC and ESU are discussed in detail. Finally, several high temperature metal-air batteries derived from SOMARB are introduced. The comparison with other batteries shows that SOMARB is expected to play an important role in future grid and renewable energy storage with concurrent advances in SOFC stack and system design.

Zhang, Cuijuan↗

Accelerating the discovery of low-energy structure configurations: A computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys considered candidate PFMs is key because it determines the most stable arrangement of atoms within the alloy, directly influencing its phase stability, structural integrity, and thermo-mechanical properties. However, since the search space grows exponentially with the number of atoms considered, obtaining such MECs using computationally expensive first-principles DFT calculations often results in a cumbersome task. To escape the above compromise between physical fidelity and computational efficiency, we have developed a novel physics-based data-driven approach that combines Monte Carlo sampling, first-principles DFT calculations, and Machine Learning to accelerate the discovery of MECs in multi-component alloys. More specifically, we have leveraged well-established Cluster Expansion (CE) techniques with Local Outlier Factor models to establish strategies that enhance the reliability of the CE method. In this work, we demonstrated the capabilities of the proposed approach for the particular case of a tungsten-based quaternary high-entropy alloy. However, the method is applicable to other types of alloys and enables a wide range of applications.

36 MATERIALS SCIENCE↗

Thermodynamic Control of Activity Patterns in Cytoskeletal Networks

Biological materials, such as the actin cytoskeleton, exhibit remarkable structural adaptability to various external stimuli by consuming different amounts of energy. In this Letter, we use methods from large deviation theory to identify a thermodynamic control principle for structural transitions in a model cytoskeletal network. Specifically, we demonstrate that biasing the dynamics with respect to the work done by nonequilibrium components effectively renormalizes the interaction strength between such components, which can eventually result in a morphological transition. Further, our work demonstrates how a thermodynamic quantity can be used to renormalize effective interactions, which in turn can tune structure in a predictable manner, suggesting a thermodynamic principle for the control of cytoskeletal structure and dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

A first principles framework to predict the transient performance of latent heat thermal energy storage

Thermal energy storage (TES) is increasingly recognized as an essential component of efficient Combined Heat and Power (CHP), Concentrated Solar Power (CSP), Heating Ventilation and Air Conditioning (HVAC), and refrigeration as it reduces peak demand while helping to manage intermittent availability of energy (e.g., from solar or wind). Latent Heat Thermal Energy Storage (LHTES) is a viable option because of its high energy storage density. Parametric analysis of LHTES in terms of dimensionless numbers is highly desired as a tool to model LHTES systems. One approach is to develop a model equation so as to minimize the error between the model and data obtained from experiments or simulations. While this approach can produce an accurate correlation applicable within the range of data used for its creation, it does not provide physical understanding of the rate-limiting process controlling the transient behavior of the device. In this paper we present an alternative approach whereby the potential rate-limiting processes are identified from first principles and then the key process is determined as a function of time as a LHTES device is charged. For example, in a simple geometry, the melt-fraction can be expected to vary linearly in time if the heat transfer rate is limited by natural convection of the phase changing material and we show it scales with the PCM Grashof number as $Gr^1_p$ and PCM Prandtl number as $Pr_p^{(1/3)}$. On the other hand, if surface area of solid PCM limits the heat transfer rate, the melt fraction increases asymptotically to reach full melting. The existence of these linear and asymptotic regions and the $Gr^1_pP r^{1/3}_p$ shape of the melt fraction curve is verified using our database of 64 simulations. Of practical importance in designing LHTES devices is the melt fraction at which the heat transfer rate ceases to be limited by convection, after which the heat storage rate deteriorates. For our geometry, this is found to be about 90%. This test case of our methodology shows the value of our approach, that predicting heat storage rate based on the rate-limiting physical phenomenon as a function of time is an effective approach to modeling LHTES devices.

25 ENERGY STORAGE↗

Investigation of design principles for metal-binding and conductive protein assemblies

Throughout the lifetime of this initiative, including renewals, we focused on understanding the fundamental principles of protein-protein interface design that enable predictable and modular spatial and kinetic control of multi-component protein self-assembly in 1D, 2D, and 3D, including the interface with inorganic materials, small molecules, and metal ions. We designed individual protein components that bind specific metal ions, including REEs and transport ions across lipid membranes. We created helical 1D filaments of repeating units with programmed periodicity, pitch, and multi-component environmentally responsive self-assembling protein fibers. We showed that these filaments reversibly assemble and disassemble under specific pH conditions and created end-specific caps that independently tune the balance of attachment and detachment rates at each terminus of the filament. Using similar filaments, we succeeded in binding arrays of heme and chlorophyll molecules and assembling patterned helical coatings around carbon nanotubes in efforts to create de novo conductive nanowires. By arraying REE binding sites in a large circular tandem array with a repeat protein-based cyclic oligomer, we created a molecular scaffold for superradiance and paramagnetic quantum sensing. We created a range of one-component and two-component self-assembling 2D arrays and showed that when designed to engage cell receptors, these arrays can control cell behavior from outside the cell signal to inside the cell. We designed helical repeat proteins with variable lengths displaying charged residues in a pattern matched to the cation lattice of mica. achieved a range of ordered states with an epitaxial match to the underlying crystal lattice. We further applied the learned principles of protein-induced biomineralization to design proteins with an interface lattice matching CaCO 3 and guide the formation of specific crystal forms of CaCO 3 from solution, a significant advance toward the global need to manage carbon. In all cases of mineral lattice matching and biomineralization, we followed assembly using molecularly resolved in situ AFM imaging and extracted information about assembly pathways and energetics, applying deep learning to quantify the dynamics of protein self-organization. We developed techniques for using dynamic metal-dependent interfaces on protein nanopores for discriminatively sensing dilute REEs in solution and demonstrated the use of strong metal-binding interfaces to drive nanocage disassembly for conditional nanocompartmentalization applications. This grant supported 11 people, including Asim Bera, Evans Brackenbrough, Andrew Borst, Nikita Hanikel, Timothy Huddy, Emily Joyce, Alex Young-Seug Kang, Ryan Kibler, Joshua Morris Lubner, Harley Pyles, and Shuai Zhang. The research effort culminated in the production of published papers and theses. Electronic Thesis/Dissertation are distributed by ProQuest/UMI Dissertation Publishing and made available on an open access basis through UW Libraries ResearchWorks Service.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Octave bandwidth photonic fishnet-achromatic-metalens

Planar structured interfaces, also known as metasurfaces, are continuously attracting interest owing to their ability to manipulate fundamental attributes of light, including angular momentum, phase, or polarization. However, chromatic aberration, limiting broadband operation, has remained a challenge for metasurfaces-based optical components and imagers. The limitation stems from the intrinsic dispersion of existing materials and design principles. Here we report and experimentally demonstrate polarization-independent fishnet-achromatic-metalenses with measured average efficiencies over 70% in the continuous band from the visible (640 nm) to the infrared (1200 nm). Results of the scalable platform are enabling for applications requiring broad bandwidth and high efficiency including energy harvesting, virtual reality and information processing devices, or medical imaging.

36 MATERIALS SCIENCE↗

Effects of Coulomb coupling on friction in strongly magnetized plasmas

The friction force on a test particle traveling through a plasma that is both strongly coupled and strongly magnetized is studied using molecular dynamics simulations. In addition to the usual stopping power component aligned antiparallel to the velocity, a transverse component that is perpendicular to both the velocity and Lorentz force is observed. This component, which was recently discovered in weakly coupled plasmas, is found to increase in both absolute and relative magnitude in the strongly coupled regime. Strong coupling is also observed to induce a third component of the friction force in the direction of the Lorentz force. These first-principles simulations reveal novel physics associated with collisions in strongly coupled, strongly magnetized, plasmas that are not predicted by existing kinetic theories. The effect is expected to influence macroscopic transport in a number of laboratory experiments and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗

Cybersecurity Incident Response Guide for Wind

As wind energy systems become increasingly digitized and interconnected, they face a growing array of cyber threats that can disrupt operations, compromise safety, and trigger cascading impacts across the energy ecosystem. The Wind Incident Response Guide provides a structured, wind-specific framework for preparing for, detecting, responding to, and recovering from cyber incidents. Drawing on lessons from field demonstrations, cyber-physical testbeds, and stakeholder engagement across the wind sector, this guide integrates technical, operational, and regulatory considerations to support asset owners, operators, and responders. It outlines key roles and responsibilities, maps incident response phases to wind-specific scenarios, and highlights applicable laws, regulations, standards, and best practices. By tailoring general cybersecurity principles to the unique architectures and operational constraints of wind systems—including remote access, legacy components, and environmental interfaces—this guide aims to enhance resilience, reduce response time, and support coordinated action across public and private stakeholders. It is intended as a practical resource for utilities, developers, regulators, and emergency managers working to secure the future of wind energy.

17 - WIND ENERGY↗

Hydration-driven stabilization and volume collapse of grain boundaries in Mg2SiO4 forsterite predicted by first-principles simulations

Grain boundaries in mantle minerals are of critical importance to geophysical and geochemical processes of the Earth’s interior. One of the fundamental issues is to understand how the water (H 2 O) component influences the properties of grain boundaries in silicate materials. Here, we report the results of the structure and stability of several tilt grain boundaries in Mg 2 SiO 4 forsterite over the pressure range 0 to 15 GPa using density functional theory-based first-principles simulations. Here, the results suggest greater energetic stability and hydration-driven volume collapse (negative excess volume) at zero pressure for the majority of hydrous grain boundaries relative to the anhydrous (dry) ones. All the hydrous grain boundaries become increasingly favorable at elevated pressures as the calculated hydration enthalpy systematically decreases with increasing pressure. The hydrous components at the interfacial regions are predominantly in the hydroxyl form and, to a lesser extent, in the molecular H 2 O form. Their calculated ratio ranges from 1.6 to 8.7 among the different grain boundary configurations. Our structural analysis also reveals that the hydroxyls are bound to either both Mg and Si or to Mg only. In comparison, the molecular species are bound only to Mg sites. Besides direct oxygen-hydrogen bonding, intermolecular hydrogen bonding becomes important with compression. On the basis of our results, we suggest that local atomic rearrangements caused by dissociative adsorption of water facilitate efficient compaction of the boundary interfaces, which, in turn, results in greater relative stability of hydrous grain boundaries. This means that water prefers to be incorporated within the grain boundaries over the bulk of silicate materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

First-principles Search for Compact Optical Materials [Slides]

Optoelectronics can increase speed and efficiency of information technology. There is a need to miniaturize components below the difrraction limit. Computational pre-screening increases the speed of materials discovery. Factors that must be accounting for beyond raw performance are material stability, cost, and environmental impact.

36 MATERIALS SCIENCE↗

Atomic dynamics in 𝑀⁢Cr⁢𝑋 2 (𝑀=Ag, Cu; 𝑋 = S, Se) across magnetic and superionic transitions

Here, a systematic study of atomic dynamics and thermal properties of the family of layered chalcogenide compounds 𝑀⁢Cr⁢𝑋 2 (𝑀= Ag, Cu; 𝑋 = S, Se) was performed, including neutron and x-ray scattering, thermal characterization, and first-principles simulations. In all compounds, we observe a breakdown of specific phonon modes across the superionic phase transition, for phonons whose eigenvectors exhibit large contributions of mobile ions. In particular, the nondispersive portions of transverse acoustic (TA) branches at short-wavelengths and the low-energy optical phonons with large contributions from Ag + or Cu + become severely damped in the superionic phase. However, well-defined quasiparticles persist in the superionic state for long-wavelength TA phonons. In the case of AgCrS 2 , the coupling of lattice dynamics with its antiferromagnetic transition was also investigated. The magnetic ordering couples with the monoclinic–rhombohedral structural transition, and the Cr 3+ spin arrangement strongly affects the phonon dispersions. We qualitatively reproduce the magnetic and nuclear components of the INS measurement for antiferromagnetic AgCrS 2 by combining models of spin-waves and spin-polarized first-principles phonon simulations. Quasielastic magnetic fluctuations persist in the paramagnetic phase up to high temperature, but are clearly distinguished from the nuclear component through their momentum dependence. Finally, we report measurements of the thermal properties of the selenide compounds and find good agreement with our DFT simulations.

36 MATERIALS SCIENCE↗

Design Principles for Using Amphiphilic Polymers To Create Microporous Water

Aqueous dispersions of microporous nanocrystals with dry, gas-accessible pores—referred to as “microporous water”—enable high densities of gas molecules to be transported through water. For many applications of microporous water, generalizable strategies are required to functionalize the external surface of microporous particles to control their dispersibility, stability, and interactions with other solution-phase components—including catalysts, proteins, and cells—while retaining as much of their internal pore volume as possible. Here, in this work, we establish design principles for the noncovalent surface functionalization of hydrophobic metal–organic frameworks with amphiphilic polymers that render the particles dispersible in water and enhance their hydrolytic stability. Specifically, we show that block co-polymers with persistence lengths that exceed the micropore aperture size of zeolitic imidazolate frameworks (ZIFs) can dramatically enhance ZIF particle dispersibility and stability while preserving porosity and >80% of the theoretical O 2 carrying capacity. Moreover, enhancements in hydrolytic stability are greatest when the polymer can form strong bonds to exposed metal sites on the external particle surface. More broadly, our insights provide guidelines for controlling the interface between polymers and metal–organic framework particles in aqueous environments to augment the properties of microporous water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗