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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 505 records · Page 28

Motion Planning Algorithms for Safety and Quantum Computing Efficiency

Motion planning remains a fundamental problem in robotics. Sampling-based algorithms use randomization to allow efficient solutions to this complex problem. As mobile robots and autonomous vehicles become more prevalent in everyday life, motion planning must be applied to increasingly challenging scenarios. Safety has become a paramount concern in motion planning for ensuring robotic applications enrich human lives. To date, many motion planning techniques to increase safety in the face of uncertain and dynamic environments have been developed. This dissertation first addresses distributional safety of Rapidly-Exploring Random Trees (RRT) through our algorithm W-Safe RRT. To acknowledge distributional uncertainty and poor modeling, W-Safe RRT uses the Wasserstein metric to provide a probabilistic bound on the distributional distance between a robot and obstacles. Human-interpretable environmental agent classification allows online safety margin adaptation. We propose and analyze an integrating region method for online classification that increases actor labeling accuracy based on behavioral feature values when compared to state of the art methods. The method performs class assignments based on local maximum likelihood in a created behavioral feature-space, allowing a notion of classification uncertainty. Model-based methods with safety guarantees can quickly become computationally in tractable, especially with multiple agents, higher dimensions, and plentiful unknowns. Sampling based algorithms have been parallelized for computation with multi-core computers and GPUs. We consider the use of quantum algorithms and computers for sampling-based motion planning for the first time. Quantum computing performs operations on superpositions of states and can solve certain problems much more efficiently than classical computers, but introduces previously unseen challenges. With Quantum-RRT, we recast the motion planning problem into a database-search structure and use Quantum Amplitude Amplification to find reachable states in the database with a quadratic performance increase over classical methods. We address two error sources with this method: quantum measurement and quantum oracle errors. We then extend this method to Parallel Quantum-RRT, which uses a manager-worker architecture with multiple parallel quantum workers to increase database search efficiency. We compare algorithm architectures and characterize probabilities of multiple workers finding solutions. Lastly, we test in simulation the quantum algorithms against classical versions in a wide variety of scenarios, concluding that a similar parallelization improvement is to be found in the quantum case as was found in the parallelization of classical RRT.

97 MATHEMATICS AND COMPUTING↗

Recyclability of additively manufactured bio-based composites

As the flexibility, efficiency, and application space of additive manufacturing continues to grow, many have begun to investigate more sustainable feedstocks as well as options for the end of life of additively manufactured parts. This study examines the effects of mechanical recycling on additively manufactured parts from bio-based feedstock. Here, articles were printed on the Big Area Additive Manufacturing (BAAM) system at the Oak Ridge National Laboratory using poly (lactic acid)/wood flour (PLA/WF) pellets. These parts were shredded and granulated, and the granulate was fed directly back into the BAAM system for re-printing, skipping the costly and energy-intensive steps of extrusion and pelletization. The chemical, mechanical, thermal, and rheological changes to PLA/WF before and after recycling were investigated. Additionally, the energy savings from directly printing granulate on the BAAM system without extrusion and pelletization is reported. It is shown that PLA/WF is an excellent candidate for recycling of large format additively manufactured parts, and value of these parts can be reclaimed while saving cost and energy through mechanical recycling.

42 ENGINEERING↗

Three-dimensional analysis of microbunched electron cooling

Microbunched electron cooling (MBEC, Ratner, ), a special category of coherent electron cooling, has been under consideration as a candidate method for the strong hadron cooling component of the Electron Ion Collider (EIC) at BNL. Most of the theoretical treatments of this scheme so far have been based on simplified models for the key space charge effect in which electrons and/or hadrons are approximated by charged disks. Although such disk-based models provide a flexible tool that captures a good part of the underlying physics, they lack the fidelity and robustness of a rigorous analysis that explicitly treats the hadron and cooler electron beams as collections of point charges. In this paper, we present such a rigorous, three-dimensional (3D) model, both from a theory-based and a simulation perspective. Specifically, we calculate the generalized wakefield (or Green’s function) of the cooling system—a crucial quantity that determines the overall performance—paying special attention to the dependence of the wake on the hadron transverse positions. Additionally, our treatment takes into account previously neglected 3D effects that can cause damping of the plasma oscillations in the amplification section of the cooler, such as focusing and the angular spread of the electron beam. Published by the American Physical Society 2025

43 PARTICLE ACCELERATORS↗

Comparison of CCM- and CRM-Based Boost Parallel Active Power Decoupler for PV Microinverter

Single-phase inverter or rectifier systems often make use of an active power decoupler (APD) to balance the mismatch between constant dc power and fluctuating ac power. This article deals with the comparison of continuous conduction mode (CCM) and critical conduction mode (CRM) operation-based design of a parallel boost-type APD for photovoltaic microinverter applications. From a design perspective, multiobjective analysis of efficiency, volume, and cost is explored within a decision space including planar inductors, gallium nitride based devices, film capacitors, switching frequency, and modulation (CCM vs. CRM). The theoretical study analyzes all possible design configurations within CCM and CRM and identifies Pareto-optimal designs, from which the selected CRM design can achieve reduced system volume and lower cost with the use of smaller inductor core, while operating with similar California Energy Commission efficiency drop as the selected CCM design. From a control perspective, a pulsewidth modulation based control strategy is proposed to implement closed-loop CRM modulation that does not rely on zero-crossing detection. Furthermore, closed-loop systems are designed for the optimal CCM and CRM realizations, and the final system characteristics are compared. Experimental results, obtained using two separate 40-V, 400-W hardware prototypes for CCM and CRM, are presented to verify the analyses.

42 ENGINEERING↗

A Nowcasting Approach for Low-Earth-Orbiting Hyperspectral Infrared Soundings within the Convective Environment

Low-Earth-orbiting (LEO) hyperspectral infrared (IR) sounders have significant yet untapped potential for characterizing thermodynamic environments of convective initiation and ongoing convection. While LEO soundings are of value to weather forecasters, the temporal resolution needed to resolve the rapidly evolving thermodynamics of the convective environment is limited. Here, we have developed a novel nowcasting methodology to extend snapshots of LEO soundings forward in time up to 6 h to create a product available within National Weather Service systems for user assessment. Our methodology is based on parcel forward-trajectory calculations from the satellite-observing time to generate future soundings of temperature (T) and specific humidity (q) at regularly gridded intervals in space and time. The soundings are based on NOAA-Unique Combined Atmospheric Processing System (NUCAPS) retrievals from the Suomi National Polar-Orbiting Partnership (Suomi NPP) and NOAA-20 satellite platforms. The tendencies of derived convective available potential energy (CAPE) and convective inhibition (CIN) are evaluated against gridded, hourly accumulated rainfall obtained from the Multi-Radar Multi-Sensor (MRMS) observations for 24 hand-selected cases over the contiguous United States. Areas with forecast increases in CAPE (reduced CIN) are shown to be associated with areas of precipitation. The increases in CAPE and decreases in CIN are largest for areas that have the heaviest precipitation and are statistically significant compared to areas without precipitation. These results imply that adiabatic parcel advection of LEO satellite sounding snapshots forward in time are capable of identifying convective initiation over an expanded temporal scale compared to soundings used only during the LEO satellite overpass time.

54 ENVIRONMENTAL SCIENCES↗

Crystal structures of inhibitor complexes of M‐PMV protease with visible flap loops

Abstract Mason‐Pfizer monkey virus protease (PR) was crystallized in complex with two pepstatin‐based inhibitors in P 1 space group. In both crystal structures, the extended flap loops that lock the inhibitor/substrate over the active site, are visible in the electron density either completely or with only small gaps, providing the first observation of the conformation of the flap loops in dimeric complex form of this retropepsin. The H‐bond network in the active site (with D26N mutation) differs from that reported for the P 2 1 crystal structures and is similar to a rarely occurring system in HIV‐1 PR.

Wosicki, Stanislaw↗

Semi-supervised permutation invariant particle-level anomaly detection

The development of analysis methods to distinguish potential beyond the Standard Model phenomena in a model-agnostic way can significantly enhance the discovery reach in collider experiments. However, the typical machine learning (ML) algorithms employed for this task require fixed length and ordered inputs that break the natural permutation invariance in collision events. To address this, a semi-supervised anomaly detection tool is presented that takes a variable number of particle-level inputs and leverages a signal model to encode this information into a permutation invariant, event-level representation via supervised training with a Particle Flow Network (PFN). Data events are then encoded into this representation and given as input to an autoencoder for unsupervised ANomaly deTEction on particLe flOw latent sPacE (ANTELOPE), classifying anomalous events based on a low-level and permutation invariant input modeling. Performance of the ANTELOPE architecture is evaluated on simulated samples of hadronic processes in a high energy collider experiment, showing good capability to distinguish disparate models of new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Full spectrum optical constant interface to the Materials Project

Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the visible and ultraviolet to hard x-ray wavelengths based on the real-space Green’s function code FEFF10 and structural data from the Materials Project (MP). The Corvus workflow manager and its associated tools provide an interface to FEFF10 and the MP database. The workflow parallelizes the FEFF computations of optical constants over all absorption edges for each material in the MP database specified by a unique MP-ID. The workflow tools determine the distribution of computational resources needed for that case. Similarly, the optical constants for selected sets of materials can be computed in a single-shot. Additionally, to illustrate the approach, we present results for several elemental solids in the periodic table, as well as a sample compound, and compare our predictions with experimental results. In addition, we provide a database of calculated results for all elements for which there is a stable elemental solid at standard conditions available in the Materials Project database. As in x-ray absorption spectra, these results are interpreted in terms of an atomic-like background and fine-structure contributions.

36 MATERIALS SCIENCE↗

General field evaluation in high-order meshes on GPUs

Robust and scalable function evaluation at any arbitrary point in the finite/spectral element mesh is required for querying the partial differential equation solution at points of interest, comparison of solution between different meshes, and Lagrangian particle tracking. This is a challenging problem, particularly for high-order unstructured meshes partitioned in parallel with MPI, as it requires identifying the element that overlaps a given point and computing the corresponding reference space coordinates. Here, we present a robust and efficient technique for general field evaluation in large-scale high-order meshes with quadrilaterals and hexahedra. In the proposed method, a combination of globally partitioned and processor-local maps are used to first determine a list of candidate MPI ranks, and then locally candidate elements that could contain a given point. Next, element-wise bounding boxes further reduce the list of candidate elements. Finally, Newton’s method with trust region is used to determine the overlapping element and corresponding reference space coordinates. Since GPU-based architectures have become popular for accelerating computational analyses using meshes with tensor-product elements, specialized kernels have been developed to utilize the proposed methodology on GPUs. The method is also extended to enable general field evaluation on surface meshes. The paper concludes by demonstrating the use of the proposed method in various applications ranging from mesh-to-mesh transfer during r-adaptivity to Lagrangian particle tracking.

97 MATHEMATICS AND COMPUTING↗

Microstructural heterogeneities in additively manufactured refractory alloy C103 and their implications for room and elevated temperature mechanical behavior

Considering the vast component design space enabled by fusion-based additive manufacturing (F-BAM) processes, e.g., directed energy deposition (DED), the scale-up manufacturing of Nb-alloys with F-BAM is advantageous for structural applications. However, varying thermokinetic parameters-induced microstructural heterogeneities are prevalent within the F-BAM processed alloys. Such microstructural heterogeneities can have significant implications for the room and elevated temperature mechanical behavior. While a few studies investigating F-BAM processed alloy C103 are available, none of these studies investigate the microstructural heterogeneities – including those associated with solidification growth modes and second phase particles – and the effect thereof on the mechanical behavior. To this end, we investigate the microstructurally heterogeneous regions with varying solidification growth morphologies, segregation behavior, and second phase particle attributes within the laser-DED processed alloy C103. The implications of such heterogeneous regions for room- and elevated-temperature tensile behavior and damage mechanisms are revealed. Particularly, the interface between the cellular and planar region is identified as susceptible to deformation localization. The implications of hot isostatic pressing (HIP) for the consolidation behavior, microstructural evolution, and resulting mechanical behavior are also discussed. Although the recrystallization and grain growth led to a reduced yield strength in the HIPed condition, the homogenization of microstructure alleviated the deformation localization sites, such as the planar/cellular interface within the melt pool. The homogenized microstructure alongside the enhanced consolidation upon HIP led to an enhanced elongation to failure. Findings establish microstructural design considerations in F-BAM processed Nb alloys and also facilitate design of post-processing heat treatments for achieving improved mechanical properties.

36 MATERIALS SCIENCE↗

Initial validation of ALFRED: A Monte Carlo code built on Geant4 for TREAT energy deposition

Predicting the energy deposited in the specimen during an experiment in the Transient Reactor Test (TREAT) Facility is a complex problem due to the nature of the transients occurring in the reactor. In addition, the many particles contributing to energy deposition have different behavior in time and space. ALFRED, a new Geant4 based code, is developed to transport and simulate each particle generated in the core. This code is verified against OpenMC (Open Monte Carlo) on the Godiva benchmark and a simple TREAT model. Next, the energy deposition in TREAT is calculated: 181.05 ± 0.01 MeV for the “instantaneous” energy deposition (which accounts for the energy deposited within 1 s after neutron emission) in fuel and 189.90 ± 0.01 MeV for the total energy deposition in fuel. We discuss these results in this paper with previous calculations and experimental evaluations. This work demonstrates ALFRED’s potential as a high-fidelity tool for computing the spatial and temporal energy deposition in TREAT paving the way for a better understanding of the energy coupling factors in TREAT.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Wind turbine blade material in the United States: Quantities, costs, and end-of-life options

Wind energy has experienced enormous growth in the past few decades; as a result, there are thousands of wind turbines around the world that will reach the end of their design lifetimes in the coming years. Much of the material in those turbines can be recycled using conventional processes, but the composite material that is the main component of the blades is more challenging to recycle. In the United States, turbine blades may be disposed of in landfills, adding a new solid waste stream to the material already being landfilled. This paper presents a spatially resolved estimate of the mass and volume of wind turbine blade waste in each state by 2050 and compares these amounts to estimates of the remaining landfill capacity by state. In this work, we estimate costs for each stage of the disposal process to indicate cost levels for alternatives. Assuming a 20-year turbine lifetime, the cumulative blade waste in 2050 is approximately 2.2 million tons. This value represents approximately 1% of remaining landfill capacity by volume, or 0.2% by mass. We also find that the current cost of disposing of blades in large segments or through grinding is relatively low in comparison to the overall life-cycle cost of energy. Based on these findings, landfill space constraints and disposal costs appear unlikely to motivate a change in waste handling strategies under current policy conditions. Instead, more profound shifts in recycling technologies, blade materials, or policy may be needed to move towards a circular economy for wind turbine blades.

17 WIND ENERGY↗

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene

Here, we introduce a multi-reward reinforcement learning (RL) approach to train a flexible bond-order potential (BOP) for 2D phosphorene based on ab initio training data sets. Our approach is based on a continuous action space Monte Carlo tree search algorithm that is general and scalable and presents an efficient multiobjective optimization scheme for high-dimensional materials design problems. As a proof-of-concept, we deploy this scheme to parametrize multiple structural and dynamical properties of 2D phosphorene polymorphs. Our RL-trained BOP model adequately captures the structure, energetics, transformation barriers, equation of state, elastic constants, and phonon dispersions of various 2D P polymorphs. We use this model to probe the impact of temperature and strain rate on the phase transition from black (α-P) to blue phosphorene (β-P) through molecular dynamics simulations. A decrease in critical strain for this phase transition with increase in temperature is observed, and the underlying atomistic mechanisms are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Contribution of Electron Pressure to Ring Current and Ground Magnetic Depression Using RAM-SCB Simulations and Arase Observations During 7–8 November 2017 Magnetic Storm

Understanding the physical processes that control the dynamics of energetic particles in the inner magnetosphere is important for both space-borne and ground-based assets essential to the modern society. The storm time distribution of ring current particles in the inner magnetosphere depends strongly on their transport in the evolving electric and magnetic fields along with particle acceleration and loss. Here, we investigated the ring current particle variations using observations and simulations. We compared the ion (H + , He + , and O + ) and electron flux and plasma pressure variations from Arase observations with the self-consistent inner magnetosphere model: Ring current Atmosphere interactions Model with Self Consistent magnetic field (RAM-SCB) during the 7–8 November 2017 geomagnetic storm. We investigated the contribution of the different species (ions and electrons) to the magnetic field deformation observed at ground magnetic stations (09°–45° MLat) using RAM-SCB simulations. The results show that the ions are the major contributor with ~88% and electrons contribute ~12% to the total ring current pressure. It is also found that the electron contribution is non-negligible (~18%) to the ring current in dawn-side during the main phase of the storm. Thus, the electron contribution to the storm time ring current is important and should not be neglected.

79 ASTRONOMY AND ASTROPHYSICS↗

Inverse ZrO 2 /Cu as a highly efficient methanol synthesis catalyst from CO 2 hydrogenation

Enhancing the intrinsic activity and space time yield of Cu based heterogeneous methanol synthesis catalysts through CO 2 hydrogenation is one of the major topics in CO 2 conversion into value-added liquid fuels and chemicals. Here we report inverse ZrO 2 /Cu catalysts with a tunable Zr/Cu ratio have been prepared via an oxalate co-precipitation method, showing excellent performance for CO 2 hydrogenation to methanol. Under optimal condition, the catalyst composed by 10% of ZrO 2 supported over 90% of Cu exhibits the highest mass-specific methanol formation rate of 524 g MeOH kg cat -1 h -1 at 220°C, 3.3 times higher than the activity of traditional Cu/ZrO 2 catalysts (159 g MeOH kg cat -1 h -1 ). In situ XRD-PDF, XAFS and AP-XPS structural studies reveal that the inverse ZrO 2 /Cu catalysts are composed of islands of partially reduced 1–2 nm amorphous ZrO 2 supported over metallic Cu particles. The ZrO 2 islands are highly active for the CO 2 activation. Meanwhile, an intermediate of formate adsorbed on the Cu at 1350 cm -1 is discovered by the in situ DRIFTS. This formate intermediate exhibits fast hydrogenation conversion to methoxy. The activation of CO 2 and hydrogenation of all the surface oxygenate intermediates are significantly accelerated over the inverse ZrO 2 /Cu configuration, accounting for the excellent methanol formation activity observed.

36 MATERIALS SCIENCE↗

A map of single-phase high-entropy alloys

High-entropy alloys have exhibited unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is supposedly rare and identifying the existence of such alloys has been challenging because of the vast chemical space of possible combinations. Herein, based on high-throughput density-functional theory calculations, we construct a chemical map of single-phase equimolar high-entropy alloys by investigating over 658,000 equimolar quinary alloys through a binary regular solid-solution model. We identify 30,201 potential single-phase equimolar alloys (5% of the possible combinations) forming mainly in body-centered cubic structures. We unveil the chemistries that are likely to form high-entropy alloys, and identify the complex interplay among mixing enthalpy, intermetallics formation, and melting point that drives the formation of these solid solutions. We demonstrate the power of our method by predicting the existence of two new high-entropy alloys, i.e. the body-centered cubic AlCoMnNiV and the face-centered cubic CoFeMnNiZn, which are successfully synthesized.

36 MATERIALS SCIENCE↗

FunDiff: diffusion models over function spaces for physics-informed generative modeling

Recent advances in generative modeling-particularly diffusion models and flow matching-have been widely used for synthesizing discrete data such as images and videos. However, adapting these models to physical applications remains challenging, as the quantities of interest are continuous functions governed by complex physical laws. To address this, we introduce FunDiff, an efficient and robust framework for generative modeling in function spaces. FunDiff combines a latent diffusion process with a function autoencoder architecture to handle input functions with varying discretizations, generates continuous functions that can be evaluated at arbitrary locations, and seamlessly incorporate physical priors. These priors are enforced through architectural constraints or physics-informed loss functions, ensuring that generated samples satisfy fundamental physical laws. We theoretically establish minimax optimality guarantees for density estimation in function spaces, demonstrating that diffusion-based estimators achieve optimal convergence rates under suitable regularity conditions. We further demonstrate the practical effectiveness of FunDiff across diverse applications in fluid dynamics and solid mechanics. Empirical results indicate that our method can generate physically consistent samples with high fidelity to the target distribution, and exhibit robustness to noisy and low-resolution data.

Wang, Sifan [Yale University, New Haven, CT (Unite↗

High-throughput computation of electric polarization in solids via Berry flux diagonalization

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.

Poteshman, Abigail N. [University of Chicago, IL (↗