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At least 1,513 records · Page 84

Influence of weave architecture on mechanical response of SiC f -SiC m tubular composites

Due to their high resistance to radiation damage and elevated temperature, silicon carbide fiber-reinforced, silicon carbide matrix composites (SiC f -SiC m ) are identified as potential cladding structures for use in nuclear reactors. In this study, four composite architectures with varying ply numbers along the thickness direction and different biaxial or triaxial plain weave orientations at either 45° or 60°, were systematically evaluated under various stress states to assess the influence of weave architecture on mechanical performance. Experiments were conducted on SiC f -SiC m composite tubes under tensile hoop, axial compression, and rotating flexural loading to evaluate the mechanical response and investigate the failure modes using high-speed imaging and digital image correlation (DIC) techniques. It was found that for tensile hoop burst and flexural loading, the braiding angle had the most significant influence on the strength of the composite, whereas the effect of fiber angle was more limited for compression testing. Under axial compression a unique failure mode where a microcrack nucleates and grows only to a length equal to the thickness of a single yarn was identified. This crack growth behavior is reflected as periodic oscillations in the load-displacement response. For both axial and hoop loading, regardless of weave angle and number of plies, failure always initiated parallel to the tube axis in a single yarn and the cumulative interaction of these microcracks lead to either axial burst or fracture at an angle to the tube axis along a yarn. Furthermore, these results point to the importance of customizing the design of tube architecture for enhanced performance in specified nuclear applications.

36 MATERIALS SCIENCE↗

Effectively infinite optical path-length created using a simple cubic photonic crystal for extreme light trapping

A 900 nm thick TiO 2 simple cubic photonic crystal with lattice constant 450 nm was fabricated and used to experimentally validate a newly-discovered mechanism for extreme light-bending. Absorption enhancement was observed extending 1–2 orders of magnitude over that of a reference TiO 2 film. Several enhancement peaks in the region from 600–950 nm were identified, which far exceed both the ergodic fundamental limit and the limit based on surface-gratings, with some peaks exceeding 100 times enhancement. These results are attributed to radically sharp refraction where the optical path length approaches infinity due to the Poynting vector lying nearly parallel to the photonic crystal interface. The observed phenomena follow directly from the simple cubic symmetry of the photonic crystal, and can be achieved by integrating the light-trapping architecture into the absorbing volume. These results are not dependent on the material used, and can be applied to any future light trapping applications such as phosphor-converted white light generation, water-splitting, or thin-film solar cells, where increased response in areas of weak absorption is desired.

36 MATERIALS SCIENCE↗

Nanocomplex made up of antimicrobial metallo-supramolecules and model biomembranes – characterization and enhanced fluorescence

Antimicrobial pentatopic 2,2':6',2"-terpyridines that form 3-D supramolecular hexagonal prisms with Cd 2+ through coordination driven self-assembly can be entrapped by lipid discoidal bicelles, composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine, 1,2-dihexanoyl-sn-glycero-3-phosphocholine and 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) lipid, forming a well-defined nanocomplex. Structural characterization performed by very small angle neutron scattering, small angle X-ray scattering and transmission electron microscopy suggests that the hexagonal prisms are preferably located at the rim of bicellar discs with the hexagonal face in parallel with the bilayers, instead of face-to-face stacking. Such a configuration reduces the π–π interaction and consequently enhances the fluorescence emission. Since novel supramolecules were reported to have antibiotic functions, in this work we provide insight into the interactions of antimicrobial supermolecules with lipid membranes, leading to potential theranostic applications.

36 MATERIALS SCIENCE↗

Strong anisotropy within a Heisenberg model in the J eff = 1 2 insulating state of Sr 2 Ir 0.8 Ru 0.2 O 4

The dispersive magnetic excitations in Sr 2 IrO 4 have previously been well described within an isospin-1/2 Heisenberg model on a square lattice that revealed parallels with La 2 CuO 4 . In this paper, we investigate the inelastic spectra of Sr 2 Ir 0.8 Ru 0.2 O 4 with resonant inelastic x-ray scattering (RIXS) at the Ir L 3 edge. The results are well described using linear spin-wave theory within a similar Heisenberg model applicable to Sr 2 IrO 4 ; however, the disorder induced by the substitution of 20% Ir 4+ ions for Ru 4+ removes longer range exchange interactions. A large spin gap (40 meV) is measured indicating strong anisotropy from spin-orbit coupling that is manifest due to the altered magnetic structure in Sr 2 Ir 0.8 Ru 0.2 O 4 with c-axis aligned moments compared to the basal plane moments in the parent. Finally, collectively the results indicate the robustness of a Heisenberg model description even when the magnetic structure is altered and the J eff = 1/2 moments are diluted.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Reversible vector ratchets for skyrmion systems

In this paper, we show that ac driven skyrmions interacting with an asymmetric substrate provide a realization of a class of ratchet system which we call a vector ratchet that arises due to the effect of the Magnus term on the skyrmion dynamics. In a vector ratchet, the dc motion induced by the ac drive can be described as a vector that can be rotated clockwise or counterclockwise relative to the substrate asymmetry direction. Up to a full 360° rotation is possible for varied ac amplitudes or skyrmion densities. In contrast to overdamped systems, in which ratchet motion is always parallel to the substrate asymmetry direction, vector ratchets allow the ratchet motion to be in any direction relative to the substrate asymmetry. It is also possible to obtain a reversal in the direction of rotation of the vector ratchet, permitting the creation of a reversible vector ratchet. We examine vector ratchets for ac drives applied parallel or perpendicular to the substrate asymmetry direction, and show that reverse ratchet motion can be produced by collective effects. No reversals occur for an isolated skyrmion on an asymmetric substrate. Finally, since a vector ratchet can produce motion in any direction, it could represent a method for controlling skyrmion motion for spintronic applications.

36 MATERIALS SCIENCE↗

Julia as a unifying end-to-end workflow language on the Frontier exascale system

We evaluate Julia as a single language and ecosystem paradigm powered by LLVM to develop workflow components for high-performance computing. We run a Gray-Scott, 2-variable diffusion-reaction application using a memory-bound, 7-point stencil kernel on Frontier, the US Department of Energy’s first exascale supercomputer. We evaluate the performance, scaling, and trade-offs of (i) the computational kernel on AMD’s MI250x GPUs, (ii) weak scaling up to 4,096 MPI processes/GPUs or 512 nodes, (iii) parallel I/O writes using the ADIOS2 library bindings, and (iv) Jupyter Notebooks for interactive analysis. Results suggest that although Julia generates a reasonable LLVM-IR, a nearly 50% performance difference exists vs. native AMD HIP stencil codes when running on the GPUs. As expected, we observed near-zero overhead when using MPI and parallel I/O bindings for system-wide installed implementations. Consequently, Julia emerges as a compelling high-performance and high-productivity workflow composition language, as measured on the fastest supercomputer in the world.

Godoy, William↗

Delta: Data Reduction for Integrated Application Workflows

Integrated Application Workflows (IAWs) run multiple simulation workflow components concurrently on an HPC resource connecting these components using compute area resources and compensating for any performance or data processing rate mismatches. These IAWs require high frequency and high volume data transfers between compute nodes and staging area nodes during the lifetime of a large parallel computation. The available network band-width between the two areas may not be enough to efficiently support the data movement. As the processing power available to compute resources increases, the requirements for this data transfer will become more difficult to satisfy and perhaps will not be satisfiable at all since network capabilities are not expanding at a comparable rate. Furthermore, energy consumption in HPC environments is expected to grow by an order of magnitude as exascale systems become a reality. The energy cost of moving large amounts of data frequently will contribute to this issue. It is necessary to reduce the volume of data without reducing the quality of data when it is being processed and analyzed. Delta resolves the issue by addressing the lifetime data transfer operations. Delta removes subsequent identical copies of already transmitted data during transfers and restores those copies once the data has reached the destination. Delta is able to identify duplicated information and determine the most space efficient way to represent it. Initial tests show about 50% reduction in data movement while maintaining the same data quality and transmission frequency.

97 MATHEMATICS AND COMPUTING↗

In Situ Indexing and Query Processing of AMR Data

We have developed the first, holistic, Adaptive Mesh Refinement (AMR) capable, in situ query framework to ensure the tractability of the current- and next-generation AMR simulation analysis on the path to extreme scale. We have addressed key issues pertaining to in situ analysis, memory hierarchy, generalized parallel indexing, index-compression, and real-time access pattern detection. We have published the following research papers in high profile peer reviewed computer science conferences: (a) Parallel In Situ Detection of Connected Components in Adaptive Mesh Refinement Data; (b) AMR-aware In Situ Indexing and Scalable Querying; (c) Pattern-driven dynamic data layout optimization; (d) In situ Storage Layout Optimization for AMR Spatio-temporal Read Accesses; (e) AMRZone: A Runtime AMR Data Sharing Framework for Scientific Applications; (f) Exploring Memory Hierarchy and Network Topology for Runtime AMR Data Sharing Across Scientific Applications.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Autoencoders on FPGAs for real-time, unsupervised new physics detection at 40 MHz at the Large Hadron Collider

In this paper, we show how to adapt and deploy anomaly detection algorithms based on deep autoencoders, for the unsupervised detection of new physics signatures in the extremely challenging environment of a real-time event selection system at the Large Hadron Collider (LHC). We demonstrate that new physics signatures can be enhanced by three orders of magnitude, while staying within the strict latency and resource constraints of a typical LHC event filtering system. This would allow for collecting datasets potentially enriched with high-purity contributions from new physics processes. Through per-layer, highly parallel implementations of network layers, support for autoencoder-specific losses on FPGAs and latent space based inference, we demonstrate that anomaly detection can be performed in as little as $80\,$ns using less than 3% of the logic resources in the Xilinx Virtex VU9P FPGA. Opening the way to real-life applications of this idea during the next data-taking campaign of the LHC.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Parallel Event Selection on HPC Systems

In their recent measurement of the neutrino oscillation parameters,NOvA uses a sample of approximately 25 million reconstructed spills to searchfor electron-neutrino appearance events. These events are stored in an n-tupleformat, in 250 thousand ROOT files. File sizes range from a few hundred KiB toa few MiB; the full dataset is approximately 1.4 TiB. These millions of eventsare reduced to a few tens of events by the application of strict event selectioncriteria, and then summarized by a handful of numbers each, which are used inthe extraction of the neutrino oscillation parameters.The NOvA event selection code is currently a serial C++ program that readsthese n-tuples. The current table data format and organization and the selection/reduction processing involved provides us with an opportunity to explorealternate approaches to represent the data and implement the processing. Werepresent our n-tuple data in HDF5 format that is optimized for the HPC environmentand which allows us to use the machine’s high-performance parallelI/O capabilities. We use MPI, numpy and h5py to implement our approach andcompare the performance with the existing approach. We study the performanceimplications of using thousands of small files of different sizes as comparedwith one large file using HPC resources. This work has been done as part of theSciDAC project, “HEP analytics on HPC” in collaboration with the ASCR teamsat ANL and LBNL.

Paterno, Marc↗

The Shortwave Spectral Radiometer for Atmospheric Science: Capabilities and Applications from the ARM User Facility

Industry advances have greatly reduced the cost and size of ground-based shortwave (SW) sensors for the ultraviolet, visible, and near-infrared spectral ranges that make up the solar spectrum, while simultaneously increasing their ruggedness, reliability, and calibration accuracy needed for outdoor operation. These sensors and collocated meteorological equipment are an important part of the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) User Facility, which has supported parallel integrated measurements of atmospheric and surface properties for more than two decades at fixed and mobile sites around the world. The versatile capability of these ground-based measurements includes 1) rich spectral information required for retrieving cloud and aerosol microphysical properties, such as cloud phase, cloud particle size, and aerosol size distributions, and 2) high temporal resolution needed for capturing fast evolution of cloud microphysical properties in response to rapid changes in meteorological conditions. Here we describe examples of how ARM's spectral radiation measurements are being used to improve understanding of the complex processes governing microphysical, optical, and radiative properties of clouds and aerosol.

54 ENVIRONMENTAL SCIENCES↗

Design and implementation of dynamic I/O control scheme for large scale distributed file systems

In this paper, we have analyzed the input/output (I/O) activities of Cori, which is a high-performance computing system at the National Energy Research Scientific Computing Center at Lawrence Berkeley National Laboratory. Our analysis results indicate that most users do not adjust storage configurations but rather use the default settings. In addition, owing to the interference from many applications running simultaneously, the performance varies based on the system status. To configure file systems autonomously in complex environments, we developed DCA-IO, a dynamic distributed file system configuration adjustment algorithm that utilizes the system log information to adjust storage configurations automatically. Our scheme aims to improve the application performance and avoid interference from other applications without user intervention. Moreover, DCA-IO uses the existing system logs and does not require code modifications, an additional library, or user intervention. To demonstrate the effectiveness of DCA-IO, we performed experiments using I/O kernels of real applications in both an isolated small-sized Lustre environment and Cori. Our experimental results shows that our scheme can improve the performance of HPC applications by up to 263% with the default Lustre configuration.

97 MATHEMATICS AND COMPUTING↗

Portable interactive visualization of large-scale simulations in geotechnical engineering using Unity3D

Development in large-scale geotechnical engineering simulation places tremendous demand for efficient visualization of such simulation data. This study presents a lightweight software tool, i.e. Geotechnical Interactive Visualization (GIV), as a solution to this challenge, which achieves efficient interactive visualization of large-scale simulations data in geotechnical engineering. Visualization data flow and algorithms specifically optimized for common geotechnical engineering applications are implemented in GIV. GIV can visualize geotechnical structure models with time-varying attributes attached to mesh with fixed topology, and also models with time-varying mesh topologies but no attributes attached, the two most common visualization tasks in geotechnical engineering. Furthermore, challenges for large-scale simulation data visualization, including parallel simulation data redundancy, massive data size, dynamic user interaction, and portability are overcome via specifically designed algorithms for simulation data preprocessing and optimized visualization modules using the powerful 3D rendering and interactive game engine Unity3D. Comparison of GIV with several widely used visualization tools for the visualization of large-scale idealized datasets and realistic geotechnical simulations highlights the visualization efficiency, smooth interactivity, and lightweight features of GIV.

42 ENGINEERING↗

Generalized thick strip modelling for vortex-induced vibration of long flexible cylinders

We propose a generalized strip modelling method that is computationally efficient for the VIV prediction of long flexible cylinders in three-dimensional incompressible flow. In order to overcome the shortcomings of conventional strip-theory-based 2D models, the fluid domain is divided into “thick” strips, which are sufficiently thick to locally resolve the small scale turbulence effects and three dimensionality of the flow around the cylinder. An attractive feature of the model is that we independently construct a three-dimensional scale resolving model for individual strips, which have local spanwise scale along the cylinder's axial direction and are only coupled through the structural model of the cylinder. Therefore, this approach is able to cover the full spectrum for fully resolved 3D modelling to 2D strip theory. The connection between these strips is achieved through the calculation of a tensioned beam equation, which is used to represent the dynamics of the flexible body. In the limit, however, a single “thick” strip would fill the full 3D domain. A parallel Fourier spectral/hp element method is employed to solve the 3D flow dynamics in the strip-domain, and then the VIV response prediction is achieved through the strip–structure interactions. Numerical tests on both laminar and turbulent flows as well as the comparison against the fully resolved DNS are presented to demonstrate the applicability of this approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Confinement and Processing Can Alter the Morphology and Periodicity of Bottlebrush Block Copolymers in Thin Films

Bottlebrush block copolymers (BBCPs) are intriguing architectural variations on linear BCPs with highly tunable structure. Confinement can have a significant impact on polymer assembly, giving rise to changes in morphology, assembly kinetics, and properties like the glass transition. Given that confinement leads to significant changes in the persistence length of bottlebrush homopolymers, it is reasonable to expect that BBCPs will see significant changes in their structure and periodicity relative to the bulk morphology. Understanding how confinement influences assembly will be important for designing BBCPs for thin film applications including membranes, integrated photonic structures, and potentially BCP lithography. In this work, in order to study the effects of confinement on BBCP conformation and morphology, a blade coating was used to prepare films with continuous variation in film thickness. Unlike thin films of linear BCPs, islands/holes were not observed, and instead mixtures of parallel and perpendicular morphologies emerge after annealing. The lamellar periodicity ($L_0$) of the morphologies is found to be thickness dependent, increasing $L_0$ with decreasing film thickness for blade coated films. Films coated out of tetrahydrofuran (THF) resulted in a single well-defined lamellar periodicity, verified through atomic force microscopy (AFM) and grazing incidence small-angle X-ray scattering (GISAXS), which increases dramatically from the bulk value (30.6 nm) and continues to increase as the film thickness decreases. The largest observed $L_0$ was 65.5 nm, and this closely approaches the estimated upper limit of 67 nm corresponding to a fully extended backbone in a bilayer arrangement. Films coated out of propylene glycol methyl ether acetate (PGMEA) resulted in a mixture of perpendicular lamellae and a smaller, likely cylindrical morphology. The lamellar portion of the film shows the same thickness dependence as the lamellae observed in the THF coated films. The scaling of the lamellar $L_0$ with respect to film thickness follows predictions for confined semiflexible polymers with weak excluded volume interactions and can be related to models for confinement of DNA. Spin coated films shows the same reduction in periodicity, although at very different film thicknesses. This result suggests that the material has shallow free-energy barriers to transitioning between different $L_0$ and morphologies, a property that could be taken advantage of for patterning diverse structures with a single material.

36 MATERIALS SCIENCE↗

An initial magnet experiment using high-temperature superconducting STAR ® wires

A dipole magnet generating 20 T and beyond will require high-temperature superconductors such as Bi 2 Sr 2 CaCu 2 O 8-x and REBa 2 Cu 3 O 7-x (RE = rare earth, rebco). Symmetric tape round (star ® ) wires based on rebco tapes are emerging as a potential conductor for such a magnet, demonstrating a whole-conductor current density of 580 A mm -2 at 20 T, 4.2 K, and at a bend radius of 15 mm. There are, however, few magnet developments using star ® wires. Here we report a subscale canted cos$\theta$ dipole magnet as an initial experiment for two purposes: to evaluate the conductor performance in a magnet configuration and to start developing the magnet technology, leveraging the small bend radius afforded by star ® wires. The magnet was wound with two star ® wires, electrically in parallel and without transposition. We tested the magnet at 77 and 4.2 K. The magnet reached a peak current of 8.9 kA, 78% of the short-sample prediction at 4.2 K, and a whole-conductor current density of 1500 A mm -2 . The experiment demonstrated a minimum viable concept for dipole magnet applications using star ® wires. Here the results also allowed us to identify further development needs for star ® conductors and associated magnet technology to enable high-field rebco magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modern gyrokinetic particle-in-cell simulation of fusion plasmas on top supercomputers

The Gyrokinetic Toroidal Code at Princeton (GTC-P) is a highly scalable and portable particle-in-cell (PIC) code. It solves the 5D Vlasov-Poisson equation featuring efficient utilization of modern parallel computer architectures at the petascale and beyond. Motivated by the goal of developing a modern code capable of dealing with the physics challenge of increasing problem size with sufficient resolution, new thread-level optimizations have been introduced as well as a key additional domain decomposition. GTC-P's multiple levels of parallelism, including inter-node 2D domain decomposition and particle decomposition, as well as intra-node shared memory partition and vectorization have enabled pushing the scalability of the PIC method to extreme computational scales. In this paper, we describe the methods developed to build a highly parallelized PIC code across a broad range of supercomputer designs. This particularly includes implementations on heterogeneous systems using NVIDIA GPU accelerators and Intel Xeon Phi (MIC) co-processors and performance comparisons with state-of-the-art homogeneous HPC systems such as Blue Gene/Q. New discovery science capabilities in the magnetic fusion energy application domain are enabled, including investigations of Ion-Temperature-Gradient (ITG) driven turbulence simulations with unprecedented spatial resolution and long temporal duration. Performance studies with realistic fusion experimental parameters are carried out on multiple supercomputing systems spanning a wide range of cache capacities, cache-sharing configurations, memory bandwidth, interconnects and network topologies. Furthermore, these performance comparisons using a realistic discovery-science-capable domain application code provide valuable insights on optimization techniques across one of the broadest sets of current high-end computing platforms worldwide.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗