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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Maximizing the efficiency of plasma-based lepton accelerators

The next generation of particle accelerators will likely rely on compact accelerating structures to achieve very high gradients; one such candidate is accelerators using plasmas for the accelerating structures. Because of the small length scales of these structures, they can also be prone to the beam break-up instability, which would spoil the quality of the beam and leave it unsuitable for many applications. The goal of this project is to develop a framework for understanding the instabilities in plasma accelerators using language from conventional linear accelerator instabilities, such as wake fields and wake functions. During the course of this Phase I, we benchmarked a pseudo-spectral particle-in-cell code to determine its suitability for computing wake functions, and developed a procedure for extracting wake functions from a sequence of simulations using this code.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Development of High Performance Medium Velocity Superconducting Elliptical Cavities for Hadron Linacs

There is a solid scientific need for continuous wave (CW) proton or heavy ion linear accelerators (linacs) in the energy range up to about 1 GeV per nucleon (GeV/u). Only superconducting (SC) cavities can provide cost-efficient acceleration in CW mode. While low velocity, bc < 0.5 (b is the relative velocity of a charged particle and c is the speed of light), and high velocity, bc > 0.9, SC accelerating structures are established, there is a need in high-performance medium velocity SC accelerating structures. Currently, no superconducting (SC) CW proton or ion accelerators operate in the medium velocity range. We have developed a robust technology for producing high-performance medium-velocity elliptical cavities operating in the frequency range between 600 and 700 MHz. The project was performed in collaboration with Fermi and Argonne National Laboratories. The 5-cell, βopt = 0.65, 644 MHz elliptical cavities built at MSU have been used for this research. An advanced surface treatment method based on nitrogen doping to achieve a high-quality factor and a high accelerating gradient has been demonstrated. The surface treatment has been performed at ANL, and nitrogen doping at FNAL. A stable resonance control with the slow and fast tuner system has also been verified. FNAL developed a dedicated resonance control system for the stable operation of the combined tuner.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Acceleration of heavy ions in inverse free electron laser

In conventional linear accelerators, the beam is accelerated with a synchronous harmonic of the radio frequency field where the electric field component is collinear with the beam direction. This approach requires the design of complex accelerating structures, especially for low-energy heavy ions. If the beam motion were sustainably coupled to transverse electromagnetic fields, this could significantly simplify the accelerating structure design, and even allow acceleration with free-space waves. However, despite the long history of the proposed concept for accelerating low-velocity ion beams, it has not found practical application, partially because of the complexity of the technical design. In this paper, we present a practical design approach for this undulator-based accelerator for low-energy heavy-ions, reminiscent of the inverse free electron laser operating principle, but in a different parameter space.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Whitepaper submitted to Snowmass21: Advanced accelerator linear collider demonstration facility at intermediate energy

It is widely accepted that the next lepton collider beyond a Higgs factory would require center-of-mass energy of the order of up to 15 TeV. Since, given reasonable space and cost restrictions, conventional accelerator technology reaches its limits near this energy, high-gradient advanced acceleration concepts are attractive. Advanced and novel accelerators (ANAs) are leading candidates due to their ability to produce acceleration gradients on the order of 1--100~GV/m, leading to compact acceleration structures. Over the last 10-15 years significant progress has been achieved in accelerating electron beams by ANAs. For example, the demonstration of several-GeV electron beams from laser-powered capillary discharge waveguides, as well as the proof-of-principle coupling of two accelerating structures powered by different laser pulses, has increased interest in ANAs as a viable technology to be considered for a compact, TeV-class, lepton linear collider. However, intermediate facilities are required to test the technology and demonstrate key subsystems. A 20-100 GeV center-of-mass energy ANA-based lepton collider can be a possible candidate for an intermediate facility. Apart from being a test beam facility for accelerator and detector studies, this collider will provide opportunities to study muon and proton beam acceleration, investigate charged particle interactions with extreme electromagnetic fields (relevant for beam delivery system designs and to study the physics at the interaction point), as well as precision Quantum Chromodynamics and Beyond the Standard Model physics measurements. Possible applications of this collider include the studies of $\gamma\gamma$ and $e$-ion collider designs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Ka-band linearizer for the Ultra-Compact X-ray free-electron laser at UCLA

There is a strong demand for accelerating structures able to achieve higher gradients and more compact dimensions for the next generation of linear accelerators for research, industrial and medical applications. Notably innovative technologies will permit compact and affordable advanced accelerators as the linear collider and X-ray free-electron lasers (XFELs) with accelerating gradients over twice the value achieved with current technologies. In particular XFELs are able to produce coherent X-ray pulses with peak brightness 10 orders of magnitude greater than preceding approaches, which has revolutionized numerous research fields through imaging of the nanoscopic world at the time and length scale of atom-based systems, that is of femtosecond and Angstrom. There is a strong interest for combining these two fields, to form a proper tool with the goal of producing a very compact XFEL in order to investigate multi-disciplinary topics in chemistry, biology, materials science, medicine and physics. In the framework of the Ultra-Compact XFEL project under study at the University of California, Los Angeles, a high gradient radio-frequency accelerating structure for the longitudinal phase-space linearization with an integrated voltage of at least 15 MV working on 6th harmonic of the main Linac frequency is required. We here present the electromagnetic design of a cryogenic normal-conducting 8 cm long Ka-band standing-wave linearizer working on π mode with a target accelerating gradient beyond 100 MV/m. The studies have been performed analytically and numerically to investigate the beam dynamics and electromagnetic issues.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗
DOE OSTI2021

Optical Spectrometer With a Pulse-to-Pulse Resolution for Terahertz and mm-Wave Signals

The development of ultra-compact particle accelerators and accelerator-based high-power THz generators are some of the top priorities for research and development programs around the world. These tools require the development of accelerating structures, operating in the mm-Wave and THz range, where diagnostics are not available or are insufficient. This article presents the design of a pulse-to-pulse THz spectrometer, primarily developed for diagnostics of accelerating structures and THz radiation sources. In particular, this spectrometer can be used to detect RF pulse shortening caused by vacuum breakdown and beam misalignment in THz accelerators, as well as for bunch length monitoring and radiation source diagnostics. The spectrometer is based on a diffraction grating and is capable of covering a frequency range where RF-based breakdown measurements are not possible. We have built and tested the first prototype with different sources in a frequency range of 0.1-1.0 THz. In this article, we present the physical design, supported numerical simulations, electronics development, and test results.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

An Impartial Perspective for Superconducting Nb$_3$Sn coated Copper RF Cavities for Future Linear Accelerators

This Snowmass21 Contributed Paper encourages the Particle Physics community in fostering R&D in Superconducting Nb3Sn coated Copper RF Cavities instead of costly bulk Niobium. It describes the pressing need to devote effort in this direction, which would deliver higher gradient and higher temperature of operation and reduce the overall capital and operational costs of any future collider. It is unlikely that an ILC will be built in the next ten years with Nb as one of the main cost drivers of SRFs. This paper provides strong arguments on the benefits of using this time for R&D on producing Nb3Sn on inexpensive and thermally efficient metals such as Cu or bronze, while pursuing in parallel the novel U.S. concept of parallel-feed RF accelerator structures. A technology that synergistically uses both of these advanced tools would make an ILC or equivalent machines more affordable and more likely to be built. Such a successful enterprise would readily apply to other HEP accelerators, for instance a Muon Collider, and to accelerators beyond HEP. We present and assess current efforts in the U.S. on the novel concept of parallel-feed RF accelerator structures, and in the U.S. and abroad in producing Nb3Sn films on either Cu or bronze despite minimal funding.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

SNS Warm Linac Circulator Breakdown Considerations for the PPU Project

Multipacting in accelerating structures is a complex phenomenon about which there is much to be understood. While multipacting research efforts have primarily been focused on superconducting radio frequency (SRF) systems, normal conducting accelerating structures which have a higher thermal capacity, and a greater vacuum pressure tolerance could benefit from additional investigation. This research details multipacting simulation methods and the results of 3-D electromagnetic simulations of RF vacuum windows used on normal conducting linac (NCL) cavities. Benchmarking of the peak electric fields in these structures, benefits of material processing and possible techniques for reducing or eliminating multipacting activities are discussed.

Toby, George↗
DOE OSTI2021

Multipacting Analysis of Warm Linac RF Vacuum Windows

Multipacting in accelerating structures is a complex phenomenon with which there is much to be understood. While multipacting research efforts have primarily been focused on superconducting radio frequency (SRF) systems, normal conducting accelerating structures that have a higher thermal capacity and a greater vacuum pressure tolerance could benefit from additional investigation. This research details multipacting simulation methods and the results of 3-D electromagnetic simulations of RF vacuum windows used on normal conducting linac (NCL) cavities. Possible techniques for reducing and eliminating multipacting activities in these structures are discussed.

Toby, George↗
DOE OSTI2020

Dissolution of Additively Manufactured Mo Disks and Structures for Accelerator Based Production of Mo-99

The press-and-sinter approach for production of Mo targets has been successfully tested and demonstrated. The main advantage of this process is that it uses readily available technology and tools that have been tuned for production of various metal and metal oxide targets. However, certain target design specifications, such as dimensional accuracy of the diameter and thickness of the disks, are required for proper fit into a target holder and therefore place strict tolerances on sintered Mo disks intended for accelerator production. Furthermore, having a target composed of multiple disks poses certain challenges for post-irradiation processing, where there is a potential for spillage of individual disks during the manipulation for dissolution inside a processing hot cell. Additive manufacturing (AM), also referred to as 3D printing, provides capabilities to design and build a single-piece Mo target that provides the opportunity for better geometry for optimized production of Mo-99, improved cooling capability, and safer post-irradiation handling. A drawback of AM Mo structures is roughness of finished surfaces, which could reduce the effectiveness of gas cooling systems. Process development for AM Mo structures using selective laser melting is described in work by Gibson and Lowden. For post-irradiation processing, it is important to look at the dissolution behavior of AM Mo structures in comparison to readily dissolved press-and-sinter Mo targets. The dissolution behavior of press-and-sinter targets has been well documented in our previous reports. In this report, we discuss results of dissolution experiments conducted with AM Mo disks and structures (provided by Oak Ridge National Laboratory [ORNL]) in 50% hydrogen peroxide (H 2 O 2 ).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics‐Informed Machine Learning Potential and Particle Swarm Optimization

Bimetallic Bi–Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics between Bi and Pt atoms. Using density functional theory refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm optimization global searches, 34 Bi20-Pt20 nanoclusters are systematically classified. The results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone prove insufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis and K-means clustering. Furthermore, vibrational, electronic, and infrared spectral analyses provide additional insights into structure-property relationships. The findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties.

bimetallic nanoparticles↗
DOE OSTI2020

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Split structure particle accelerators

A particle accelerator can include a first waveguide portion and a second waveguide portion. The first waveguide portion can include a first plurality of cell portions and a first iris portion that is disposed between two of the first plurality of cell portions. The first iris portion can include a first portion of an aperture such that the aperture is configured to be disposed about a beam axis. The first waveguide portion can further include a first bonding surface. The second waveguide portion can include a second plurality of cell portions and a second iris portion that is disposed between two of the second plurality of cell portions. The second iris portion can include a second portion of the aperture. The second waveguide portion can include a second bonding surface.

Agustsson, Ronald↗