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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 685 records · Page 38

Sloshing dynamics on rotating helium dewar tank

The generalized mathematical formulation of sloshing dynamics for partially filled liquid of cryogenic superfluid helium II in dewar containers driven by both the gravity gradient and jitter accelerations applicable to scientific spacecraft which is eligible to carry out spinning motion and/or slew motion for the purpose to perform scientific observation during the normal spacecraft operation are investigated. An example is given with Gravity Probe-B (GP-B) spacecraft which is responsible for the sloshing dynamics. The jitter accelerations include slew motion, spinning motion, atmospheric drag on the spacecraft, spacecraft attitude motions arising from machinery vibrations, thruster firing, pointing control of spacecraft, crew motion, etc. Explicit mathematical expressions to cover these forces acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics were based on the non-inertia frame spacecraft bound coordinate, and solve time dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. The explicit mathematical expressions of boundary conditions to cover capillary force effect on the liquid vapor interface in microgravity environments are also derived. The formulations of fluid moment and angular moment fluctuations in fluid profiles induced by the sloshing dynamics, together with fluid stress and moment fluctuations exerted on the spacecraft dewar containers were derived. Results were widely published in the open journals.

Hung, R. J.↗

Numerical studies of the surface tension effect of cryogenic liquid helium

The generalized mathematical formulation of sloshing dynamics for partially filled liquid of cryogenic superfluid helium II in dewar containers driven by both the gravity gradient and jitter accelerations applicable to scientific spacecraft which is eligible to carry out spinning motion and/or slew motion for the purpose of performing scientific observation during the normal spacecraft operation is investigated. An example is given with Gravity Probe-B (GP-B) spacecraft which is responsible for the sloshing dynamics. The jitter accelerations include slew motion, spinning motion, atmospheric drag on the spacecraft, spacecraft attitude motions arising from machinery vibrations, thruster firing, pointing control of spacecraft, crew motion, etc. Explicit mathematical expressions to cover these forces acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics has been based on the non-inertia frame spacecraft bound coordinate, and solve time-dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. The explicit mathematical expressions of boundary conditions to cover capillary force effect on the liquid vapor interface in microgravity environments are also derived. The formulations of fluid moment and angular moment fluctuations in fluid profiles induced by the sloshing dynamics, together with fluid stress and moment fluctuations exerted on the spacecraft dewar containers, have been derived.

Hung, R. J.↗

Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling as Catalysts for Next-Generation Breakthroughs

The Presidential Symposium (PRES) at the 2025 Fall Meeting, hosted by the President’s Office and Energy and Fuels Division, American Chemical Society (ACS) in Washington, DC, brought together a diverse group of chemists, engineers, and materials scientists working in battery materials & systems, automation and artificial intelligence from academia, industry, and national laboratories. The accelerating demand for high-performance, scalable, and sustainable energy storage has catalyzed a paradigm shift in how materials are dis-covered, devices are engineered, and systems are optimized. This Presidential Symposium, entitled “Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling Driving Next-Gen Breakthroughs”, brings together global leaders to unveil transformative strategies anchored in the AAA framework: Artificial Intelligence, Automation, and Advanced Modeling. Artificial Intelligence is redefining the frontiers of energy storage by enabling predictive design, real-time optimization, and intelligent control across diverse chemistries and architectures. Automation is streamlining the synthesis, characterization, and testing of battery materials, dramatically accelerating innovation cycles and unlocking scalable solutions for grid and mobility applications. Advanced Modeling, spanning atomic to system-level scales, provides unprecedented insight into electrochemical dynamics, degradation pathways, and thermal behavior, particularly when coupled with physics-informed machine learning and digital twin technologies. Digital twins, in turn, leverage the AAA framework by integrating real-time data, physics-based models, and AI predictions into dynamic virtual replicas, enabling proactive diagnostics, optimization, and system resilience. Together, these synergistic pillars are not only re-shaping the scientific landscape but also forging a new era of reproducible, data-driven, and resilient energy storage innovation. In conclusion, this symposium marks a pivotal moment in the convergence of computational intelligence and experimental rigor, charting the course for next-generation breakthroughs in lithium-ion, solid-state, and flow battery technologies.

Artificial Intelligence (AI)↗

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid–vacuum interface

In this work, we induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid–vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain interface migration and larger-scale motions such as grain rotations, often facilitated by sliding dislocations. The progressive decrease in area fraction that drives melting of the monolayer is explained using an electrowetting model whereby particles at the interface are solvated once their accumulating charge recruits sufficient counterions to subsume the particle. Subject to stochastic particle removal from the monolayer, melting is recapitulated in simulations with a Lennard-Jones potential. This new driving mechanism for colloidal systems, whose dynamical timescales we show can be controlled with the accelerating voltage, opens the possibility to manipulate particle interactions dynamically without need to vary particle intrinsic properties or surface treatments. Furthermore, the decrease in particle size availed by electron imaging presents opportunities to observe force and time scales in a lesser-explored regime intermediate between typical colloidal and molecular systems.

36 MATERIALS SCIENCE↗

Experimental Characterization of Electron-Beam-Driven Wakefield Modes in a Dielectric-Woodpile Cartesian Symmetric Structure

Photonic structures operating in the terahertz (THz) spectral region enable the essential characteristics of confinement, modal control, and electric field shielding for very high gradient accelerators based on wakefields in dielectrics. We report in this paper an experimental investigation of THz wakefield modes in a three-dimensional photonic woodpile structure. Selective control in exciting or suppressing of wakefield modes with a nonzero transverse wave vector is demonstrated by using drive beams of varying transverse ellipticity. Additionally, we show that the wakefield spectrum is insensitive to the offset position of strongly elliptical beams. Finally, these results are consistent with analytic theory and three-dimensional simulations and illustrate a key advantage of wakefield systems with Cartesian symmetry: the suppression of transverse wakes by elliptical beams.

43 PARTICLE ACCELERATORS↗

The LCLStream Ecosystem for Multi-Institutional Dataset Exploration

We describe a new end-to-end experimental data streaming framework designed from the ground up to support new types of applications – AI training, extremely high-rate X-ray time-of-flight analysis, crystal structure determination with distributed processing, and custom data science applications and visualizers yet to be created. Throughout, we use design choices merging cloud microservices with traditional HPC batch execution models for security and flexibility. This project makes a unique contribution to the DOE Integrated Research Infrastructure (IRI) landscape. By creating a flexible, API-driven data request service, we address a significant need for high-speed data streaming sources for the X-ray science data analysis community. With the combination of data request API, mutual authentication web security framework, job queue system, high-rate data buffer, and complementary nature to facility infrastructure, the LCLStreamer framework has prototyped and implemented several new paradigms critical for future generation experiments.

Rogers, David [ORNL] (ORCID:0000000251871768)↗

High‐Throughput Study of Amorphous Stability and Optical Properties of Superlattice‐Like Ge–Sb–Te Thin Films

A high‐throughput ion beam sputtering system is used to synthesize compositional gradient superlattice‐like (SLL) thin film libraries of Ge–Sb–Te alloys over the entire phase diagram. Here, the optical properties and structural evolution of the Ge–Sb–Te combinatorial SLL thin film are investigated. A systematic screening over the annealing temperature, annealing time, and modulation period has elucidated the critical factors that affect the stability of the metastable phase and optical properties. It is found that amorphous stability and optical constant are highly dependent on the modulation period and chemical composition of the thin film. This data‐driven approach offers new perspectives for accelerating the development of new materials with excellent optical and amorphous stability and for exploring their mechanisms, by greatly expanding the dataset of Ge–Sb–Te alloys with SLL structures through high‐throughput experiments.

36 MATERIALS SCIENCE↗

SU-G-JeP1-04: Characterization of a High-Definition Optical Patient Surface Tracking System Across Five Installations

Purpose: To assess the performance of Varian’s real-time, Optical Surface Monitoring System (OSMS) by measuring relative regular and irregular surface detection accuracy in 6 degrees of motion (6DoM), across multiple installations. Methods: Varian’s Intracranial SRS Package includes OSMS, which utilizes 3 HD camera/projector pods to map a patient surface, track intra-fraction motion, and gate the treatment beam if motion exceeds a threshold. To evaluate motion-detection accuracy of OSMS, we recorded shifts of a cube-shaped phantom on a single Varian TrueBeam linear accelerator as known displacements were performed incrementally across 6DoM. A subset of these measurements was repeated on identical OSMS installations. Phantom motion was driven using the TrueBeam treatment couch, and incremented across ±2cm in steps of 0.1mm, 1mm, and 1cm in the cardinal planes, and across ±40° in steps of 0.1°, 1°, and 5° in the rotational (couch kick) direction. Pitch and Roll were evaluated across ±2.5° in steps of 0.1° and 1°. We then repeated this procedure with a frameless SRS setup with a head phantom in a QFix Encompass mask. Results: Preliminary data show OSMS is capable of detecting regular-surfaced phantom displacement within 0.03±0.04mm in the cardinal planes, and within 0.01±0.03° rotation across all planes for multiple installations. In a frameless SRS setup, OSMS is accurate to within 0.10±0.07mm and 0.04±0.07° across 6DoM. Additionally, a reproducible “thermal drift” was observed during the first 15min of monitoring each day, and characterized by recording displacement of a stationary phantom each minute for 25min. Drift settled after 15min to an average delta of 0.26±0.03mm and 0.38±0.03mm from the initial capture in the Y and Z directions, respectively. Conclusion: For both regular surfaces and clinical SRS situations, OSMS exceeds quoted detection accuracy. To reduce error, a warm-up period should be employed to allow camera/projector pod thermal stabilization.

60 APPLIED LIFE SCIENCES↗

Final Technical Report for "Cloud-based Low-Scaling Quantum Chemistry Simulations for Materials"

The objective of phase I was to develop the basic infrastructure for performing efficient hybrid DFT calculations on solid materials with a turnaround time amenable to the use in large-scale data-driven approaches. To fulfill the goal we have developed a novel algorithm that significantly reduces the cost of exchange matrix formation. The algorithm does so by making use of three ingredients (a) interpolative decomposition of the electron integrals (b) robust pseudospectral method and (c) occ-RI approach. Our published work demonstrates that the algorithm is orders of magnitude faster than any other hybrid-DFT method and is on the order of only 3-4 times slower than pure DFT. All steps of the algorithm developed during phase I can be accelerated to the point that, for large enough systems, the diagonalization of the Fock matrix will become the most expensive step. To treat such large systems we have created an interface to the ASCR-funded PEXSI library. The PEXSI method is used to compute the density matrix directly from the Fock matrix in a manner that preserves the sparsity of the local representation.

Shiozaki, Toru↗

PVDeg: Enhancing Usability and AI-Driven Multi-Mechanism Degradation Modeling

PVDeg version 0.7.0, released in December 2025, introduced major enhancements to improve usability and performance. This update reorganized tutorials and tool notebooks to create a more intuitive experience, enabling users to easily follow and adapt workflows for their specific analyses. In addition to structural improvements, both the notebooks and core logic underwent significant optimization for efficiency, robustness, and style. These refinements were supported by new testing frameworks built on nbval and pytest, adherence to PEP8 standards, and extensive code refactoring, which collectively simplify onboarding for new developers. Looking ahead, version 0.8.0 will deliver advanced AI-driven capabilities. The primary focus is to further develop and automate the degradation workflow, designed to analyze PV module degradation across diverse locations and system configurations. By integrating large language models (LLMs) to scan literature and compile a comprehensive database of materials and degradation rates, this feature will enable modeling of multiple materials and mechanisms within a single, streamlined workflow. Users will be able to evaluate degradation impacts on different system architectures under varying environmental conditions, facilitating informed decisions on bill-of-materials optimization for specific deployment scenarios. These advancements position PVDeg as a powerful, user-friendly tool for accelerating PV reliability research and system design.

14 SOLAR ENERGY↗

On-the-fly closed-loop materials discovery via Bayesian active learning

Active learning—the field of machine learning (ML) dedicated to optimal experiment design—has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics. In this work, we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate an autonomous materials discovery methodology for functional inorganic compounds which allow scientists to fail smarter, learn faster, and spend less resources in their studies, while simultaneously improving trust in scientific results and machine learning tools. This robot science enables science-over-the-network, reducing the economic impact of scientists being physically separated from their labs. The real-time closed-loop, autonomous system for materials exploration and optimization (CAMEO) is implemented at the synchrotron beamline to accelerate the interconnected tasks of phase mapping and property optimization, with each cycle taking seconds to minutes. We also demonstrate an embodiment of human-machine interaction, where human-in-the-loop is called to play a contributing role within each cycle. This work has resulted in the discovery of a novel epitaxial nanocomposite phase-change memory material.

36 MATERIALS SCIENCE↗

Modular Autonomous Experimentation for Biological Applications

The Modular Autonomous Research System (MARS) was created to address a key challenge in scientific discovery: experiments are often slow, require significant manual labor, and generate data that is not easily integrated across different tools. This limits how quickly scientists can explore new materials, processes, and chemical reactions. Our motivation was to design a system that makes research faster, more reliable, and adaptable by combining automation with artificial intelligence. By doing so, we aimed to reduce human error, accelerate discovery, and allow researchers to quickly test many possibilities that would otherwise take months or years. Our approach was to build a flexible platform that connects laboratory robots, measurement instruments, and a central data system, all guided by artificial intelligence. MARS integrates liquid handling robots, robotic arms, and plate readers with an intelligent decision-making system that chooses the most informative experiments to run next. This creates a closed loop where experiments are performed automatically, the data is analyzed in real time, and new conditions are immediately tested. Through this work, we demonstrated that MARS can carry out multiple experiments with little or no human intervention, adapt to different scientific problems, and handle uncertain or noisy measurements in a robust way. The results show that modular and intelligent automation can significantly accelerate the pace of discovery, providing a model for future self-driving laboratories. This approach addresses the growing scientific need for adaptable, data-driven research platforms that can keep up with the complexity and scale of modern science.

59 BASIC BIOLOGICAL SCIENCES↗

Analysis of Shutdown Dose Rate in Fusion Energy Systems Using Hybrid Monte Carlo/Deterministic Techniques - Paper 138

Accurate assessments of shutdown dose rate (SDDR) are critical to support operation, maintenance, and waste disposal planning and to guide possible design changes of critical components in fusion energy systems. An SDDR calculation involves three steps: 1. a neutron transport calculation to determine the space and energy neutron flux distributions, 2. an activation calculation for computing the photon source distribution, and 3. a photon transport calculation for the estimation of the final SDDR. A companion paper describes the challenges of SDDR computations in fusion energy systems and the status of the techniques that are currently being used in SDDR analysis. Of these techniques, the rigorous 2-step (R2S) computational system entails Monte Carlo (MC) neutron and photon transport calculations coupled with a comprehensive activation step using a dedicated inventory code and library. The use of global MC variance reduction techniques was suggested for accelerating the SDDR MC neutron transport calculation. These techniques, which attempt to calculate MC tallies with nearly uniform relative uncertainties in both the low-flux space-energy regions and the high-flux space-energy regions, do not preferentially focus the MC computational efforts toward space-energy regions of high importance to the final decay dose. The ability of these approaches to accurately predict SDDR is inhibited by their prohibitive computational costs, which will be on the order of thousands of processor-years for full-scale modeling of an entire fusion plant. The companion paper describes the theoretical background of the Multi-Step Consistent Adjoint Driven Importance Sampling (MS-CADIS) method, which has been proposed to speed up SDDR MC neutron calculations. The MS-CADIS method uses the CADIS method, which has been successfully used for more than a decade in shielding calculations, but focuses on multistep shielding calculations such as SDDR analyses. The companion paper also describes a new method for calculating the uncertainties in SDDR due to uncertainties in the MC neutron calculation. This new method of uncertainty propagation uses the MS-CADIS neutron adjoint source to propagate the uncertainties in the neutron fluxes to the SDDR. This paper describes the application of the MS-CADIS method for speeding up the SDDR MC calculations and for calculating the SDDR uncertainty due to the neutron flux uncertainties. A new metric for assessing the reliability of SDDR calculations was also suggested and used in this analysis. The ITER benchmark problem was used in this analysis. The problem resembles the configuration and geometrical arrangement of an upper port plug in ITER. The analysis compared the efficiency of the MS-CADIS method to the traditional approach of using global MC variance reduction techniques for speeding up SDDR MC neutron calculation. The application of the MS-CADIS method to SDDR calculations in fusion energy systems was tested using the ITER benchmark problem. Compared to the standard FW-CADIS method, the increase in the efficiency of the SDDR neutron MC calculation due to the use of the MS-CADIS method was between 18% and 69%. The MS-CADIS method also increases the fraction of non-zero-scoring mesh tally elements in the space-energy regions of high importance to the final SDDR. Implementation of the MS-CADIS method in the SCALE and the ADVANTG code systems is currently under way. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

How Does Water Dissociation Work in Bipolar Membranes?

Bipolar membranes (BPMs) create counteracting spatial gradients of pH and electrostatic potential in electrochemical systems, enabling applications in pH regulation, electrocatalysis, and separations. At the polarized junction of a BPM the water dissociation (WD, 2H2O ⇌ H3O+ + OH-) reaction can be driven, but it remains poorly understood. In this Perspective, we integrate molecular insights from bulk-water autoionization and the associated field effects with continuum descriptions of BPM electrostatics and experimental WD kinetic analyses to describe possible mechanisms of voltage-driven WD. Pristine BPM junctions highlight both the limits of primarily electric-field-driven WD and the practical challenges of junction stability at extreme reverse bias. Introducing heterogeneous catalyst layers, commonly metal oxides and graphene oxides, accelerates WD by orders of magnitude through hypothesized coupled effects in which surface acid-base functionality and high-density hydroxyl sites mediate proton-transfer steps, and catalyst mobile electronic/ionic charges redistribute the junction electric potential drop to shape the local electric fields and reactive microenvironments. Kinetic analyses suggest two regimes of heterogeneous WD mechanism, including field-driven ordering of interfacial water and a Second-Wien-Effect dissociation-barrier lowering. We conclude by defining the key unknown variables (local pH, electrostatic potential, catalyst charge state and relationships among mechanisms) and outlining experimental and multiscale modeling strategies needed for predictive WD catalysis and for controlling related ion-transfer reactions.

Wu, Yifan↗

Development of versatile multiaperture negative ion sources

Enhancement of negative ion sources for production of large ion beams is a very active research field nowadays, driven from demand of plasma heating in nuclear fusion devices and accelerator applications. As a versatile test bench, the ion source NIO1 (Negative Ion Optimization 1) is being commissioned by Consorzio RFX and INFN. The nominal beam current of 135 mA at −60 kV is divided into 9 beamlets, with multiaperture extraction electrodes. The plasma is sustained by a 2 MHz radiofrequency power supply, with a standard matching box. A High Voltage Deck (HVD) placed inside the lead shielding surrounding NIO1 contains the radiofrequency generator, the gas control, electronics and power supplies for the ion source. An autonomous closed circuit water cooling system was installed for the whole system, with a branch towards the HVD, using carefully optimized helical tubing. Insulation transformer is installed in a nearby box. Tests of several magnetic configurations can be performed. Status of experiments, measured spectra and plasma luminosity are described. Upgrades of magnetic filter, beam calorimeter and extraction grid and related theoretical issues are reviewed.

43 PARTICLE ACCELERATORS↗

Ambient-temperature liquid jet targets for high-repetition-rate HED discovery science

High-power lasers can generate energetic particle beams and astrophysically relevant pressure and temperature states in the high-energy-density (HED) regime. Recently-commissioned high-repetition-rate (HRR) laser drivers are capable of producing these conditions at rates exceeding 1 Hz. However, experimental output from these systems is often limited by the difficulty of designing targets that match these repetition rates. To overcome this challenge, we have developed tungsten microfluidic nozzles, which produce a continuously replenishing jet that operates at flow speeds of approximately 10 m/s and can sustain shot frequencies up to 1 kHz. The ambient-temperature planar liquid jets produced by these nozzles can have thicknesses ranging from hundreds of nanometers to tens of micrometers. In this work, we illustrate the operational principle of the microfluidic nozzle and describe its implementation in a vacuum environment. Further, we provide evidence of successful laser-driven ion acceleration using this target and discuss the prospect of optimizing the ion acceleration performance through an in situ jet thickness scan. Future applications for the jet throughout HED science include shock compression and studies of strongly heated nonequilibrium plasmas. When fielded in concert with HRR-compatible laser, diagnostic, and active feedback technology, this target will facilitate advanced automated studies in HRR HED science, including machine learning-based optimization and high-dimensional statistical analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

STRONG EROSION-DRIVEN NONGRAVITATIONAL EFFECTS IN ORBITAL MOTIONS OF THE KREUTZ SUNGRAZING SYSTEM’S DWARF COMETS

We investigate the relationships among the angular orbital elements—the longitude of the ascending node Ω, the inclination i, and the argument of perihelion ω—of the Kreutz system’s faint, dwarf sungrazers observed only with the Solar and Heliospheric Observatory/STEREO coronagraphs; their published orbits were derived using a parabolic, purely gravitational approximation. In a plot of i against Ω the bright Kreutz sungrazers (such as C/1843 D1, C/1882 R1, C/1963 R1, etc.) fit a curve of fixed apsidal orientation, whereas the dwarf members are distributed along a curve that makes with the apsidal curve an angle of 15°. The dwarf sungrazers’ perihelion longitude is statistically invariable, but their perihelion latitude increases systematically with Ω. We find that this trend can be explained by a strong erosion-driven nongravitational acceleration normal to the orbit plane, confirmed for several test dwarf Kreutz sungrazers by orbital solutions with nongravitational terms incorporated directly in the equations of motion on a condition of fixed apsidal orientation. Proceeding in three steps, we first apply Marsden et al.'s standard formalism, solving for the normal acceleration only, and eventually relax additional constraints on the nongravitational law and the acceleration’s radial and transverse components. The resulting nongravitational accelerations on the dwarf sungrazers exceed the maximum for cataloged comets in nearly parabolic orbits by up to three orders of magnitude, topping in exceptional cases the Sun’s gravitational acceleration! A mass-loss model suggests that the dwarf sungrazers’ nuclei fragment copiously and their dimensions diminish rapidly near the Sun, implying the objects’ imminent demise shortly before they reach perihelion.

79 ASTRONOMY AND ASTROPHYSICS↗