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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

WarpX: Delivering Unprecedented Particle-in-Cell Simulation Capability

Since 1939, more than 30 percent of all Nobel prizes in physics and four of the past 14 prizes in chemistry have been awarded for work with particle accelerators. These tools are now used to treat cancer and produce medical supplies, support research in applied fields such as pharmaceuticals, create microcircuits, and sterilize food—and the applications list continues to grow. However, the size of the facilities needed to house these machines—which are often dozens of kilometers long—has limited their future potential. Thus, researchers are motivated to create novel particle accelerator designs that provide new imaging capability but have a much smaller footprint. The Exascale Computing Project’s WarpX application captures the full complexity of the acceleration processes within plasma-based design, supporting the rapid and cost-efficient development of tens of thousands of new particle accelerators for various applications from improving human health to nuclear fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Polarized positrons at Ce\(^+\)BAF

A baseline concept for a continuous wave (CW) polarized positron injector was developed for the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab [1]. This concept is based on positron beam generation by a high current polarized electron beam (1 mA, 120 MeV, >85% polarization) irradiating a 4 mm thick rotating water-cooled tungsten target or liquid metal target. The update on the development of the Ce+BAF injector concept including the polarized electron source, the development of high power targets, simulations of positron capture, the design of the transport line from the positron injector to the CEBAF North Linac and the planned experiment to measure the upper limits of transverse and longitudinal emittances accepted by the 12 GeV CEBAF optics are presented. [1] J. Grames et al., "Positron beams at Ce+BAF", in Proc. 14th Int. Particle Accelerator Conf. (IPAC’23), Venice, Italy, MOPL152, pp. 896–899 (2023). doi:10.18429/JACoW-IPAC2023-MOPL152

Ushakov, Andriy↗
DOE OSTI2024

Computational Exploration of High Entropy Alloys as Promising Materials for Future Beam Windows

With the ever-increasing demand for high beam power, the currently used beam-intercepting devices (BIDs) such as targets, and beam windows may not be able to handle the high power required for future accelerator complexes or the lifetime may be reduced drastically. As beam power increases, the damage incurred by BIDs, including thermal shock, fatigue, and irradiation damage, also rises. Therefore, it is imperative to design materials that can withstand high beam power for longer lifetimes. High entropy alloys (HEAs) have emerged as potential alternative materials for designing next-generation BIDs. In this study, we primarily focus on materials for developing beam windows for next-generation accelerator complexes. We propose an integrated approach that combines various computational techniques to study and design new materials. Specifically, we use CALPHAD, density functional theory (DFT), and molecular dynamics (MD) to comprehensively investigate the defect properties of suitable HEAs, offering potential alternatives for future beam windows. We begin by scanning the extensive phase space provided by Cr-Mn-V-Ti-Al-Co HEAs, selecting 8 compositions after evaluating approximately 120,000 unique compositions using CALPHAD. We, then employ DFT-informed machine learning techniques to develop force-field parameters. Finally, MD simulations using these developed force-field parameters will be used to study the effects of radiation damage on the defect and mechanical properties of the selected alloys. This research explains the use of the CALPHAD approach and shows how critical modeling (DFT and MD) is in developing novel material such as HEAs. It also highlights the promising role of machine learning in this field. The results from this study will greatly improve the novel materials development to be used in next-generation accelerator components, leading to higher beam power and longer operational times of BIDs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Human-system Interface Style Guide for ACORN Control System

The purpose of this style guide is to provide a clear, consistent framework for the design and development of human system interfaces (HSIs) used throughout the Fermilab accelerator complex. It establishes a shared visual and interaction foundation to ensure that interfaces remain intuitive, effective, and cohesive, regardless of when or by whom they are developed. By adhering to these guidelines, developers can avoid introducing unnecessary deviations that compromise usability or increase system training burden. This consistency is especially critical in long-term, multi-contributor projects where interface continuity and maintainability are paramount. This document serves as a practical reference for all HSI development activities related to the accelerator control environment. While the guidance provided is comprehensive, it is not exhaustive of every potential design scenario. As such, the style guide is intended to function as a living document, subject to regular review and revision. Updates will be made at least annually to incorporate emerging best practices, operational feedback, and evolving system needs. Areas where detailed guidance is still under development are clearly indicated in gray throughout the document and will be addressed in future revisions according to project priorities.

Hill, Rachael [Idaho Natl. Lab.] (ORCID:0000000263↗
DOE OSTI2026

Research and Development Related to the Commercialization of Perovskite Radiation Detectors (CRADA Final Report)

This work will focus on the development of perovskite radiation detectors fabricated with nanocrystal, thick polycrystalline films, or single crystal materials. This will harness NREL’s instrumentation and expertise in a variety of research areas including but not limited to metal halide perovskites, device characterization, device packaging, accelerated lifetime testing, and ink chemistry development.

14 SOLAR ENERGY↗
DOE OSTI2026

Conduction-Cooled Operation of an SRF Multi-Cell Cavity

The development of compact, SRF-based accelerators for applications beyond research is experiencing notable advancements due to the use of cryocoolers for conduction-cooling instead of traditional liquid cryogens. Following the successful demonstration of a single-cell cavity operated through conduction cooling with three two-stage cryocoolers, Jefferson Lab (JLab) has made strides in the operation of a multi-cell resonator. This milestone paves the way for high-energy applications of compact, conduction-cooled SRF machines. The demonstration, carried out in collaboration with General Atomics, will take place in a dedicated horizontal test cryostat (HTC) at their San Diego facility. This presentation will highlight the technological developments, the latest results, and valuable lessons learned.

Vennekate, J. [Thomas Jefferson National Accelerat↗
DOE OSTI2025

Conduction-Cooled Operation of an SRF Multi-Cell Cavity

The development of compact, SRF-based accelerators for applications beyond research is experiencing notable advancements due to the use of cryocoolers for conduction-cooling instead of traditional liquid cryogens. Following the successful demonstration of a single-cell cavity operated through conduction cooling with three two-stage cryocoolers, Jefferson Lab (JLab) has made strides in the operation of a multi-cell resonator. This milestone paves the way for high-energy applications of compact, conduction-cooled SRF machines. The demonstration, carried out in collaboration with General Atomics, will take place in a dedicated horizontal test cryostat (HTC) at their San Diego facility. This presentation will highlight the technological developments, the latest results, and valuable lessons learned.

Vennekate, J. [Thomas Jefferson National Accelerat↗
DOE OSTI2024

Strong interaction physics at the luminosity frontier with 22 GeV electrons at Jefferson Lab

Here, the purpose of this document is to outline the developing scientific case for pursuing an energy upgrade to 22 GeV of the Continuous Electron Beam Accelerator Facility (CEBAF) at the Thomas Jefferson National Accelerator Facility (TJNAF, or JLab). This document was developed with input from a series of workshops held in the period between March 2022 and April 2023 that were organized by the JLab user community and staff with guidance from JLab management (see Sec. 10). The scientific case for the 22 GeV energy upgrade leverages existing or already planned Hall equipment and world-wide uniqueness of CEBAF high-luminosity operations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Microstructure and Mechanical Properties of Scaled Thermally Aged LPBF 316H SS Builds

As part of the US Department of Energy’s Advanced Materials and Manufacturing Technologies program’s mission to accelerate qualification of advanced manufacturing pathways for nuclear applications, laser powder bed fusion (LPBF) 316H stainless steel (SS) has been selected as a model system to develop a rapid code case framework. This effort directly addresses the grand challenges of (1) expanding the limited portfolio of materials currently codified for elevated-temperature nuclear structural service under Section III, Division 5 of the American Society of Mechanical Engineers’ Boiler and Pressure Vessel Code; and (2) significantly reducing qualification timelines that traditionally exceed a decade. The strategic importance of LPBF 316H lies in its immediate industrial relevance, existing data foundation from wrought 316H, and alignment with ongoing code case development for LPBF 316L. Prior work revealed accelerated precipitation of deleterious secondary phases and reduced creep ductility in as-printed LPBF 316H. Building on that prior research, FY 2025 activities focused on establishing an understanding of the key failure mechanisms of crept 316H specimens to aid in code case development and on evaluating stress relief (SR) parameters on the high-temperature performance and thermal aging induced degradation of tensile and fracture behavior in LPBF 316H.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Surrogates for Valve-Controlled Pipe Flow: Accelerating Nuclear Reactor Design

Neural surrogate models are developed to replace expensive steady-state RANS CFD simulations for valve-controlled pipe flow in nuclear reactor design. Using parametric CFD data generated with MOOSE Pronghorn across a range of valve geometry and flow conditions, three approaches are compared: a POD-based reduced-order model, a structured UNet on a cylindrical grid, and unstructured models (DeepONet and BiStride MeshGraphNet) on nondimensionalized point clouds. POD achieves the highest accuracy (99%) with fast inference but requires storing all solution snapshots, while the DeepONet and BSMS-GNN both achieve ~89% accuracy at sub-second inference, with the BSMS-GNN offering superior geometric generalizability. These surrogates enable rapid ranking of candidate valve designs and can warm-start CFD solvers to accelerate convergence, supporting agentic design iteration on the Prometheus platform.

42 - ENGINEERING↗
DOE OSTI2025

Outlook towards deployable continual learning for particle accelerators

Particle accelerators are high power complex machines. To ensure uninterrupted operation of these machines, thousands of pieces of equipment need to be synchronized, which requires addressing many challenges including design, optimization and control, anomaly detection and machine protection. With recent advancements, machine learning (ML) holds promise to assist in more advance prognostics, optimization, and control. While ML based solutions have been developed for several applications in particle accelerators, only few have reached deployment and even fewer to long term usage, due to particle accelerator data distribution drifts caused by changes in both measurable and non-measurable parameters. In this paper, we identify some of the key areas within particle accelerators where continual learning can allow maintenance of ML model performance with distribution drifts. Particularly, we first discuss existing applications of ML in particle accelerators, and their limitations due to distribution drift. Next, we review existing continual learning techniques and investigate their potential applications to address data distribution drifts in accelerators. By identifying the opportunities and challenges in applying continual learning, this paper seeks to open up the new field and inspire more research efforts towards deployable continual learning for particle accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Extreme Longitudinal Compression of Optimized Beams for MEV Ultrafast Electron Diffraction (Final Technical Report)

We worked out the design of a high repetition rate MeV energy ultrafast electron diffraction instrument based on the existing Cornell photoinjector, which can readily be applied to the presented findings. This example is a blueprint of other similarly arranged UED setups. Using particle tracking simulations in conjunction with multiobjective genetic algorithm optimization, we explored the smallest bunch lengths, emittance, and probe spot sizes achievable. As two limits, we defined stroboscopic conditions (with single electrons per pulse) and operation with 10 5 electrons per bunch which may be suitable for single-shot diffraction images. In the stroboscopic case, the flexibility provided by the many cavity bunching and acceleration allows for longitudinal phase space linearization without a higher harmonic field, providing sub-fs bunch lengths at the sample. Given low emittance photoemission conditions, these small bunch lengths can be maintained with probe transverse sizes at the single micron (1 μm) scale and below. In the case of 10 5 electrons per pulse, we simulated state-of-the-art 5D brightness conditions: rms bunch lengths of 10 fs with 3-nm normalized emittances, while permitting repetition rates as high as 1.3 GHz. We showed that in conjunction with collimating apertures, a novel focusing scheme achieves very high-quality emittance compensation for the central core of the beam composing 40% of particles, for a resulting beam size of 5 μm (rms). Finally, to aid in the design of new SRF-based ultrafast electron diffraction machines, we simulated the trade-off between the number of cavities used and achievable bunch length and emittance. In the longitudinal dimension, we made use of the fact that MeV UED requires much lower energy than the 15-MeV maxi mum energy of Cornell’s CBETA injector, and we may therefore use several of the SRF cavities for bunch length compression. In practice, we used a genetic optimization algorithm to choose the phases and amplitudes of the cavities appropriately for optimal bunching. In the zero space charge case, we found that bunching and acceleration are distributed across the six cavities in a way that produces a linearizing effect. And we showed that the ultimate bunch length can be limited by time-of-flight differences arising from transverse size and transverse momentum spread. The space charge code developed and used for this development is now permanent part of the Bmad accelerator simulation code and has already contributed to other developments, e.g., for the EIC electron cooler design.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Operator-level quantum acceleration of non-logconcave sampling

Sampling from probability distributions of the form 𝝈 ∝ e −𝜷V , where V is a continuous potential, is a fundamental task across physics, chemistry, biology, computer science, and statistics. However, when V is nonconvex, the resulting distribution becomes non-logconcave, and classical methods such as Langevin dynamics often exhibit poor performance. We introduce a quantum algorithm that provably accelerates a broad class of continuous-time sampling dynamics. For Langevin dynamics, our method encodes the target Gibbs measure into the amplitudes of aquantum state, identified as the kernel of a block matrix derived from a factorization of the Witten Laplacian operator. This connection enables Gibbs sampling via singular value thresholding and yields up to a quartic quantum speedup over best-knownclassical Langevin-based methods in the non-logconcave setting. Building on this framework, we further develop the first quantum algorithm that accelerates replica exchange Langevin diffusion, a widely used method for sampling from complex, rugged energy landscapes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Randomized algorithms for accelerating linear algebraic computations

The project supported the development of new methodologies for performing matrix computations that form key building blocks in modern scientific computing, such as low rank approximation of matrices, and efficient representations of global operators that arise in simulations of physical phenomena.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Energy I-Corps Annual Report 2024

The U.S. Department of Energy Office of Technology Transitions is pleased to provide an update on the Energy I-Corps program. Now in its ninth year, Energy I-Corps delivers workforce development training and funding support to accelerate clean energy technology commercialization. As of November 2024, 243 teams from 13 National Labs have participated in Energy I-Corps over the course of 19 cohorts and the pilot. Post Energy I-Corps, technologies have attracted more than $197 million in post-program funding and executed 85 licenses.

commercialization↗