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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Co-design for Particle Applications at Exascale

Co-design across the Exascale Computing Project (ECP) has been critical for both enabling science applications and bringing disparate communities together. Developing and porting applications to the various high-performance computing (HPC) architectures on pre-exascale and exascale computers has been quite challenging due to the diversity of hardware features and software stacks. The Co-design Center for Particle Applications (CoPA) has developed and enhanced the Cabana and PROGRESS/BML libraries to facilitate the creation of new particle applications, make existing particle applications exascale capable, and allow teams to explore new capabilities. Particle methods from atomistic, mesoscale, continuum, through cosmological scales have been built with Cabana, along with new possibilities for application coupling. Similarly, the PROGRESS/BML library has enabled quantum particle applications with linear algebra solvers to use advanced hardware. Across these CoPA-developed libraries, the co-design abstraction layer combines performance portability with math library support to facilitate separation of concerns and directly support science runs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Enabling particle applications for exascale computing platforms

The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applications across four “sub-motifs”: short-range particle–particle interactions (e.g., those which often dominate molecular dynamics (MD) and smoothed particle hydrodynamics (SPH) methods), long-range particle–particle interactions (e.g., electrostatic MD and gravitational N-body), particle-in-cell (PIC) methods, and linear-scaling electronic structure and quantum molecular dynamics (QMD) algorithms. Our crosscutting co-designed technologies fall into two categories: proxy applications (or “apps”) and libraries. Proxy apps are vehicles used to evaluate the viability of incorporating various types of algorithms, data structures, and architecture-specific optimizations and the associated trade-offs; examples include ExaMiniMD, CabanaMD, CabanaPIC, and ExaSP2. Libraries are modular instantiations that multiple applications can utilize or be built upon; CoPA has developed the Cabana particle library, PROGRESS/BML libraries for QMD, and the SWFFT and fftMPI parallel FFT libraries. Success is measured by identifiable “lessons learned” that are translated either directly into parent production application codes or into libraries, with demonstrated performance and/or productivity improvement. The libraries and their use in CoPA’s ECP application partner codes are also addressed.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Organic solids produced from simple C/H/O/N ices by charged particles - Applications to the outer solar system

The effects of charged particle irradiation by cold plasma discharge on surfaces of H2O:CH4 clathrate with a 200:1 ratio and on ices composed of H2O and C2H6 or C2H2 are examined. The molecules studies are found in Comet Halley and are plausible constituents in icy outer solar system objects. The IR transmission spectra of four ice-tholin residues obtained in the laboratory are compared with spectra produced by irradiation of gases and ices containing simple hydrocarbons. The similarities between CH4 clathrate residue and Halley organic grains, and the surface transport or atmospheric replenishment activity on Triton and Pluto are discussed.

Khare, B. N.↗
NASA NTRS1988

Light scattering of large rough particles application to cometary grains

While the electromagnetic field scattered by a spherical particle is classically obtained by the Helmholtz equation, the general case of an arbitrary particle may be investigated in the general framework of the interaction of a wave with a scattering potential. A wave function then satisfies the Schroedinger equation. The general solution of the Schroedinger equation is given. The main disadvantage of this approach are its restriction to large particles and its scalar nature preventing the calculation of the polarization. However, Perrin and Lamy have shown how to avoid the second limitation and retrieve a vectorial description. They proved that in the case of large spheres when the ad hoc assumptions are satisfied, the expression of the scattering amplitude may be approximated by an expansion series in partial waves, i.e., on a discrete basis. The analogy may be generalized, and the ratio of the two components for a rough particle obtained by taking the ratio of the reflectivities for the two directions of polarization. These reflectivities involve the simple and double reflections calculated following the method developed by Wolff for rough surfaces. The theory is further detailed.

Lamy, Philippe L.↗
DOE OSTI2022

Fabrication of Nb3Sn by Magnetron Sputtering for Superconducting Radiofrequency Application

Particle accelerators are considered as an important device that has wide applications in cancer treatment, sterilizing waste, preserving foods, ion implantation in semiconductor industry, and in production of isotopes for medical applications. Superconducting radiofrequency (SRF) cavities are the building blocks of a linear particle accelerator. Current particle accelerators use niobium (Nb) superconductors as the sheet material to fabricate a single SRF cavity for particle acceleration. With better superconducting properties (critical temperature Tc ~ 18.3 K, superheating field Hsh~ 400 mT), Nb3Sn is considered a potential candidate in SRF technology. Magnetron sputtering is a promising deposition method to fabricate Nb3Sn thin films inside SRF cavities. Superconducting Nb3Sn films were fabricated on Nb and sapphire substrates by magnetron sputtering from a single stoichiometric Nb3Sn target, by multilayer sputtering of Nb and Sn followed by annealing, and by co-sputtering of Nb and Sn followed by annealing. The variation of morphological and superconducting properties was investigated for different substrate temperatures, annealing temperatures, annealing durations, and thicknesses. The film properties were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), and energy dispersive X-ray spectroscopy (EDS). The films had crystalline Nb3Sn structure without any presence of poor superconducting Nb6Sn5 and NbSn2 phases. The highest Tc of the films fabricated from the stoichiometric target, multilayer sputtering and co-sputtering were 17.44, 17.93, and 17.66 K respectively. Finally, a cylindrical sputter coater with two identical magnetrons was designed and commissioned to fabricate Nb3Sn films inside a 2.6 GHz SRF cavity. The magnetrons were installed facing opposite to each other in a custom designed vacuum chamber and multilayers of Nb and Sn films on 1 cm2 Nb substrates replicating the beam tubes and equator locations of the cavity and the coated multilayered films were annealed at 950 °C for 3 h. The XRD of the as?deposited and annealed films confirmed the formation of Nb3Sn after the annealing. The dissertation discusses the fabrication process, characterized results of the fabricated films, the design of the cylindrical sputter coater and the preliminary data obtained from the sputter coater.

Sayeed, Md Nizam↗
DOE OSTI2021

Uncertainty quantification for deep learning in particle accelerator applications

With the advent of increased computational resources and improved algorithms, machine learning-based models are being increasingly applied to complex problems in particle accelerators. However, such data-driven models may provide overly confident predictions with unknown errors and uncertainties. For reliable deployment of machine learning models in high-regret and safety-critical systems such as particle accelerators, estimates of prediction uncertainty are needed along with accurate point predictions. In this investigation, we evaluate Bayesian neural networks (BNN) as an approach that can provide accurate predictions along with reliably quantified uncertainties for particle accelerator problems, and compare their performance with bootstrapped ensembles of neural networks. We select three accelerator setups for this evaluation: a storage ring, a photoinjector, and a linac. The problems span different data volumes and dimensionalities (e.g., scalar predictions as well as image outputs). It is found that BNN provide accurate predictions of the mean along with reliable estimates of predictive uncertainty across the test cases. In this vein, BNN may offer an attractive alternative to deterministic deep learning tools to generate accurate predictions with quantified uncertainties in particle accelerator applications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Characterization of High-Entropy Alloys for Accelerator Beam Window Applications

Particle production targets and accelerator beam windows receive millions of high-energy/intensity beam pulses throughout their service lifetime. For next-generation multi-MW accelerators, it is necessary for beam windows to be able to withstand higher levels of thermal shock and radiation damage, while also having good high-temperature mechanical properties. Novel High-Entropy Alloys (HEAs) that form a single-phase microstructure, have nanoscale precipitates, and are made from low-Z elements are good candidates for beam window materials. This is due to their high-temperature strength and high resistance to radiation-induced swelling and hardening, as well as their beam transparency, allowing for maximized particle production and a longer service lifetime.

Kidwell, Tristan [U. Chicago (main)] (ORCID:000900↗
DOE OSTI2022

Flux Creep in a Bi-2212 Rutherford Cable for Particle Accelerator Applications

Bi-2212 superconducting cables are being considered for use in the high field magnets needed for the next generation of particle accelerators. Magnetization in these cables and the decay of that magnetization lead to field error and field-error drift, respectively, which need to be compensated. To study this, a segment of the winding pack was extracted from a racetrack coil made from Bi-2212 Rutherford cable. Using a Hall probe measurement technique, we measured the response of the cable's magnetization and its magnetization decay to changes in the applied magnetic field. The effect of adjustments to the cycling of the magnetic field was studied, intended to simulate the preinjection cycles of an accelerator magnet. Three M vs. H loops were constructed by sweeping the magnetic field applied to the sample from 0 to 2.5 T, then to a preinjection field 'x' (where x = 0, 0.25, 0.75 T), and finally up to 1 T. The applied field was then held at 1 T for 1500 s, and the magnetization decay was measured. Finally, the decay was found to vary from 8% to 14% after 1500 s, depending on the preinjection field cycle.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

RIMS analysis of isotopically tagged uranium particles with application to Intentional Forensics

Traditional nuclear forensics approaches leverage isotopic measurements for characterizing nuclear forensics signatures in fuel cycle materials. To aid in provenance assessment, isotopically perturbed transition metal taggants can be added to fuel cycle materials. We present a case study for examining natural uranium oxide powder that was tagged with isotopically perturbed Mo before and after irradiation using resonance ionization mass spectrometry. In conclusion, this method accurately and precisely measures taggant and uranium compositions, rapidly enabling the ability to clearly discriminate between tagged particles and other material with application for robust assessment of material provenance.

Forensic Anthropology↗
DOE OSTI2021

Multi-fidelity kinetic theory-based approach for the prediction of particle attrition: Application to jet cup attrition system

The timescale difference between the “fast” flow dynamics of fluidized bed reactors and the relatively “slow” rate of particle degradation makes the direct computational prediction of attrition challenging. An approach to this challenge is a multi-fidelity strategy where a high fidelity model for the flow dynamics is coupled with a lower fidelity model for the long-time resolution of the bulk attrition of the reactor inventory. We implement this approach using high-fidelity kinetic theory simulations to calculate the flow dynamics which are post-processed to calculate the frequency and intensity of the particle-particle and particle-wall collisions (e.g. collision energy spectra). This is combined with the particle breakage properties to construct the coefficients for a low-fidelity model [e.g. Monazam et al., 2018, Powder Technology 340, p. 528-536]. Simulations are performed of a jet cup attrition system containing Canadian hematite (Monazam et al. 2018). Furthermore, these are first analyzed using the collision energy spectra. Quantitative predictions of the mass loss are made using a low-fidelity model derived from the collision-spectra and a calibrated material breakage coefficient. The results are found to compare favorably with the experimental measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1987

Coloration and darkening of methane clathrate and other ices by charged particle irradiation - Applications to the outer solar system

The results of laboratory experiments simulating the irradiation of hydrocarbon-H2O or hydrocarbon-H2O/NH3 clathrates by charged particles in the outer solar system are reported. Ices produced by condensing and boiling liquid CH4 on an H2O frost surface at 100 K or by cocondensing frosts from gaseous mixtures were exposed to coronal-discharge electron irradiation at 77 K, and the spectral properties of the irradiated surfaces were determined. Significant darkening of the initially white ices was observed at doses of 1 Gerg/sq cm, corresponding to 8-500 yrs of irradiation by Uranian magnetospheric electrons on the surfaces of the principal Uranian satellites, or to total destruction of CH4 in the upper 1 mm of the satellite surfaces after 0.05-3.0 Myr. It is estimated that 10 m or more of icy satellite or comet surfaces would be radiation-hardened to a CH4-free ice-tholin mixture over 4 Gyr.

Thompson, W. Reid↗
DOE OSTI2022

A novel flow cell for optical particle analyzers—application to measurements of Malvern Insitec under high pressure and temperature

A flow cell is a necessary measurement interface for some important optical analyzers. In our application of the flow cell, we utilize a state-of-the-art optical analyzer (Malvern Insitec) to measure particle size distribution and concentration in-situ in a sampled flow from a novel pressurized oxygen-fuel combustion process. However, since this sampling flow is a flow of moist flue gas under high temperature and pressure, and the flow contains particles and corrosive acid gases, it is an extreme challenge to obtain a flow cell with a high optical quality that does not perturb the measurement. To address this challenge, we propose a new design for an optical flow cell. By using a unique flow field in the proposed flow cell, the measurement zone can be well defined by the sampling flow, minimizing the influence of purge flow. To demonstrate this flow cell, we have built a test system, and conduct measurements utilizing polydisperse-particle standards (10-100 µm and 1-10 µm). The results reveal that the optical windows are well protected by the purge flow field, without risk of deposition from the sampling flow, and the Malvern Insitec can measure the particle size distribution by using this flow cell, without generating sample bias.

Cheng, Mao↗
DOE OSTI2023

A 1D Model for Nucleation of Ice From Aerosol Particles: An Application to a Mixed‐Phase Arctic Stratus Cloud Layer

Abstract Mixed‐phase clouds (MPCs) have been identified as significant contributors to uncertainties in climate projections, attributable to model representation of processes controlling the formation and loss of supercooled water droplets and ice particles from the atmosphere. Arctic MPCs are commonly widespread and long‐lived, with sustained ice crystal formation processes that challenge current understanding. This study examines the ice‐nucleating particle (INP) reservoir dynamics governing immersion‐mode heterogeneous freezing in an observed case of Arctic MPCs using a simplified 1D aerosol‐cloud model. The model setup includes prescribed dynamical forcings and thermodynamic profiles, and represents INPs as multicomponent and polydisperse particle size distributions. Diagnostic and prognostic approaches to immersion freezing parameterization are compared, including time‐independent (singular) number‐ and surface area‐based descriptions and a time‐dependent description following classical nucleation theory (CNT). The choice of freezing parameterization defines the size of the INP reservoir. The CNT‐based description yields an orders of magnitude larger INP reservoir than the singular parameterizations, which is the dominant factor for sustained ice crystal formation. The efficiency of the freezing process and cloud cooling are of secondary importance. A diagnostic treatment neglecting INP loss is only accurate when the INP reservoir size is large and INP depletion weak. Since a larger INP reservoir sustains ice crystal formation substantially longer, and ice water path scales with ice crystal concentrations for the conditions considered, resolving the source of differences in INP reservoir dynamics due to model implementation is a high priority for advancing climate model physics.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2023

A 1D Model for Nucleation of Ice From Aerosol Particles: An Application to a Mixed-Phase Arctic Stratus Cloud Layer

Mixed-phase clouds (MPCs) have been identified as significant contributors to uncertainties in climate projections, attributable to model representation of processes controlling the formation and loss of supercooled water droplets and ice particles from the atmosphere. Arctic MPCs are commonly widespread and long-lived, with sustained ice crystal formation processes that challenge current understanding. This study examines the ice-nucleating particle (INP) reservoir dynamics governing immersion-mode heterogeneous freezing in an observed case of Arctic MPCs using a simplified 1D aerosol-cloud model. The model setup includes prescribed dynamical forcings and thermodynamic profiles, and represents INPs as multicomponent and polydisperse particle size distributions. Diagnostic and prognostic approaches to immersion freezing parameterization are compared, including time-independent (singular) number- and surface area-based descriptions and a time-dependent description following classical nucleation theory (CNT). The choice of freezing parameterization defines the size of the INP reservoir. The CNT-based description yields an orders of magnitude larger INP reservoir than the singular parameterizations, which is the dominant factor for sustained ice crystal formation. The efficiency of the freezing process and cloud cooling are of secondary importance. A diagnostic treatment neglecting INP loss is only accurate when the INP reservoir size is large and INP depletion weak. Since a larger INP reservoir sustains ice crystal formation substantially longer, and ice water path scales with ice crystal concentrations for the conditions considered, resolving the source of differences in INP reservoir dynamics due to model implementation is a high priority for advancing climate model physics.

aerosol↗
NASA NTRS2015

Particle Image Velocimetry Applications Using Fluorescent Dye-Doped Particles

Polystyrene latex sphere particles are widely used to seed flows for velocimetry techniques such as Particle Image Velocimetry (PIV) and Laser Doppler Velocimetry (LDV). These particles may be doped with fluorescent dyes such that signals spectrally shifted from the incident laser wavelength may be detected via Laser Induced Fluorescence (LIF). An attractive application of the LIF signal is achieving velocimetry in the presence of strong interference from laser scatter, opening up new research possibilities very near solid surfaces or at liquid/gas interfaces. Additionally, LIF signals can be used to tag different fluid streams to study mixing. While fluorescence-based PIV has been performed by many researchers for particles dispersed in water flows, the current work is among the first in applying the technique to micron-scale particles dispersed in a gas. A key requirement for such an application is addressing potential health hazards from fluorescent dyes; successful doping of Kiton Red 620 (KR620) has enabled the use of this relatively safe dye for fluorescence PIV for the first time. In this paper, basic applications proving the concept of PIV using the LIF signal from KR620-doped particles are exhibited for a free jet and a twophase flow apparatus. Results indicate that while the fluorescence PIV techniques are roughly 2 orders of magnitude weaker than Mie scattering, they provide a viable method for obtaining data in flow regions previously inaccessible via standard PIV. These techniques have the potential to also complement Mie scattering signals, for example in multi-stream and/or multi-phase experiments.

Petrosky, Brian J.↗
DOE OSTI2024

Dual particle imaging: Applications in security and environmental imaging

Radiation imaging detectors have been applied in a variety of fields for detection, localization and characterization of radioactive sources. In this work, we describe a handheld detection system (H2DPI) that can simultaneously image neutrons and gamma rays, and reconstruct the energy spectra of the incident particles. This system was applied to the detection and characterization of a plutonium metal source in experiments performed at the National Criticality Experiments Research Center, where the 4.5 kg plutonium source was placed approximately 60 cm from the H2DPI. Neutron and gamma-ray images were measured that show good agreement with the known location of the source. Furthermore, the H2DPI was also used to measure the neutron spectrum, which shows the expected shape of a Watt fission spectrum, and the gamma-ray energy spectrum, which shows the energies common to plutonium metal. Finally, we describe the application of the H2DPI in augmented reality, whereby real-time neutron and gamma-ray imaging data can be streamed to the Microsoft HoloLens to allow the user to visualize the source locations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗