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At least 1,225 records · Page 68

Leveraging In-Network Computing and Programmable Switches for Streaming Analysis of Scientific Data

With the emergence of programmable network devices that match the performance of fixed function devices, several recent projects have explored in-network computing, where the processing that is traditionally done outside the network is offloaded to the network devices. In-network computing has typically been applied to network functions (e.g., load balancing, NAT, and DNS), caching, data reduction/aggregation, and coordination/consensus functions. In some cases it has been used to accelerate stream-processing tasks that involve small payloads and simple operations. In this work we focus on leveraging in-network computing for stream processing of scientific datasets with large payloads that require complex operations such as floating-point computations and logarithmic functions. We demonstrate in-network computing for a real-world scientific application performing streaming normalization of a 2-D image from a light source experiment. We discuss the challenges we encountered and potential approaches to address them.

Sankaran, Ganesh↗

Isotope-Specific Analysis of Neutron-Irradiated Lithium Aluminate Ceramics by Nuclear Magnetic Resonance Spectroscopy

The effects of neutron irradiation on lithium aluminate targets and the permeation of tritium into surrounding components are primary concerns in the development of materials for use in tritium production. The high specific activity and volatility of the tritium in activated samples greatly increase the challenges of experimental analysis. This paper reports the determination of the chemical forms and quantities of H-3 and Li-6 in irradiated and non-irradiated LiAlO2 by nuclear magnetic resonance (NMR) spectroscopy, and demonstrates that measurements can be performed in a non-destructive, safe manner to obtain isotope-selective, quantitative information on highly hazardous materials.

Tritium, solid state nuclear magnetic resonance sp↗

Dynamical fractal and anomalous noise in a clean magnetic crystal

Fractals—objects with noninteger dimensions—occur in manifold settings and length scales in nature. In this work, we identify an emergent dynamical fractal in a disorder-free, stoichiometric, and three-dimensional magnetic crystal in thermodynamic equilibrium. The phenomenon is born from constraints on the dynamics of the magnetic monopole excitations in spin ice, which restrict them to move on the fractal. This observation explains the anomalous exponent found in magnetic noise experiments in the spin ice compound Dy 2 Ti 2 O 7 , and it resolves a long-standing puzzle about its rapidly diverging relaxation time. Here, the capacity of spin ice to exhibit such notable phenomena suggests that there will be further unexpected discoveries in the cooperative dynamics of even simple topological many-body systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Combined searches for the production of supersymmetric top quark partners in proton–proton collisions at $\sqrt{s} = 13\,\text {Te}\text {V} $

A combination of searches for top squark pair production using proton–proton collision data at a center-of-mass energy of 13$\,\text {Te}\text {V}$ at the CERN LHC, corresponding to an integrated luminosity of 137$\,\text {fb}^{-1}$ collected by the CMS experiment, is presented. Signatures with at least 2 jets and large missing transverse momentum are categorized into events with 0, 1, or 2 leptons. New results for regions of parameter space where the kinematical properties of top squark pair production and top quark pair production are very similar are presented. Depending on the model, the combined result excludes a top squark mass up to 1325$\,\text {Ge}\text {V}$ for a massless neutralino, and a neutralino mass up to 700$\,\text {Ge}\text {V}$ for a top squark mass of 1150$\,\text {Ge}\text {V}$. Top squarks with masses from 145 to 295$\,\text {Ge}\text {V}$, for neutralino masses from 0 to 100$\,\text {Ge}\text {V}$, with a mass difference between the top squark and the neutralino in a window of 30$\,\text {Ge}\text {V}$ around the mass of the top quark, are excluded for the first time with CMS data. The results of theses searches are also interpreted in an alternative signal model of dark matter production via a spin-0 mediator in association with a top quark pair. Upper limits are set on the cross section for mediator particle masses of up to 420$\,\text {Ge}\text {V}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Defects in MX2 (DMX) 2.0: STEM Digital Twins

DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to train experimental ML. The reference paper for procedures and demonstration of their utility is https://arxiv.org/abs/2305.02917, and the images here correspond with the discussed Messy dataset. Version 2 includes an auxiliary dataset matched with experiment.

36 MATERIALS SCIENCE↗

Analysis of the thermodynamic stability of ThO 2 and UO 2 surfaces in the presence of surfactant ligands

Nanocrystals (NCs) with size and shape dependent properties are a thriving research field. Remarkable progress has been made in the controlled synthesis of NCs of stable elements in the past two decades; however, the knowledge of the NCs of actinide compounds has been considerably limited due the difficulties in handling them both experimentally and theoretically. Actinide compounds, especially actinide oxides, play a critical role in many stages of the nuclear fuel cycle. Recently, a non-aqueous surfactant assisted approach has been developed for the synthesis of actinide oxide NCs with different morphologies, but an understanding of its control factors is still missing to date. Herein we present a comprehensive study on the low index surfaces of thorium dioxide (ThO 2 ) and their interactions with relevant surfactant ligands using density functional calculations. A systematic picture on the thermodynamic stability of ThO 2 NCs of different sizes and shapes is obtained employing empirical models based on the calculated surface energies. It is found that bare ThO 2 NCs prefer the octahedral shape terminated by (111) surfaces. Oleic acid displays selective adsorption on the (110) surface, leading to the shape transformation from octahedrons to nanorods. Other ligands such as acetylacetone, oleylamine, and trioctylphosphine oxide do not modify the equilibrium shape of ThO 2 NCs. This work provides atomic level insights into the anisotropic growth of ThO 2 NCs that was recently observed in experiments, and thus may contribute to the controlled synthesis of actinide oxide NCs with well-defined size and shape for future applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Report on the Second MPEX User Research Forum

The Material Plasma Exposure eXperiment (MPEX) User Research Forum (MURF), a 2 day workshop, was held virtually on September 13–14, 2021, to seek community input for MPEX, a new high-power linear plasma device that is currently being built at Oak Ridge National Laboratory (ORNL). This was the second MURF workshop. The first MURF workshop was held in October 2019 in La Jolla, California, and focused exclusively on the definition of the surface analysis station for MPEX. MPEX is designed to address crucial R&D gaps in plasma material interactions (PMI) for future fusion reactors. The MPEX plasma source and heating systems will allow plasma exposures of plasma-facing materials and components to prototype fusion reactor divertor plasma conditions. The MPEX design accommodates the introduction of previously neutron-irradiated materials for fusion reactor-relevant plasma exposures. This capability will be unique worldwide. The US fusion program has advocated for such a device in numerous community reports in recent years, and now ORNL is building this new device. MPEX is a Major Item of Equipment project executed by the US Department of Energy’s Office of Science Fusion Energy Sciences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Submersible Multistage Centrifugal Pump for Versatile Test Reactor Cartridge Test Loop

Submersible multistage centrifugal pumps are ideal for pumping in narrow confined spaces and achieving necessary head pressures and flow rates. Once a diameter is determined then manipulation of the number of stages and motor speed are all that are required to meet desired flow conditions. The Versatile Test Reactor (VTR) closed loop cartridge systems will need forced convection cooling independent of the main reactor. A multistage centrifugal pump can meet the necessary flow rates and pumping pressures while minimizing space taken. The pump considered for this work was based off a deep well submersible pump, a variation of a multistage centrifugal pump. We experimented with two pump sizes, 5 cm (2 inch) and 7.5 cm (3 inch) diameters. These diameters were chosen to fit into the inner diameter of standard 5 and 7.5 (2 and 3 inch) Schedule 40 pipe, respectively. This made the design for the test loop both simpler and less expensive as the need for an engineered pump housing was eliminated. Initial test cartridge planning indicated space for only a 5 cm (2 inch) diameter pump, though early testing of this size showed the need for an abnormally high-speed and high-power motor. Fine tuning of the cartridge design allowed a pump size increase to 7.5 cm (3 inches), which was the pump size most extensively tested in this work. The test loop is composed of various sizes of PVC and aluminum piping components in a loop configuration. The pump is driven by a Pittman 250 W (1/3 horsepower) electric motor with maximum speed of 3,450 RPM. Testing consisted of running the pump at a constant motor speed while varying a control valve to restrict flow through the loop, with differential pressure and flow rate recorded. This was done for one and two stage configurations for the 5 cm (2 inch) diameter impeller design and one, two, and three stage configurations for the 7.5 cm (3 inch diameter) impeller design, respectively. Due to pumping power requirements, two and three stage 7.5 cm (3 inch) diameter impeller testing at higher flowrates lowered the motor speed substantially. In regions where motor speed could not be maintained constant, the data were discarded. The test loop was also reconfigured to allow for the pump to be tested for pressure drop in a stalled or inoperable (0 RPM) flow condition. Demonstration of adequate natural convection cooling of the test cartridge fuel type is necessary under accident conditions, and this will depend upon the flow resistance through the impeller assembly when the pump is not operating. Thus, accurate knowledge of the effective impeller assembly loss coefficient is important for safety evaluations. The test loop was modified to provide water inlet and outlets on either side of the pump impeller stack, and a metered flow of lab water was provided in order to measure the pressure drop across the cartridges as a function of flowrate. Data from the pump head curve testing developed as part of this work and supported by analysis using pump head affinity laws indicates that a three stage 7.5 cm (3 inch) pump impeller design will meet target requirements for coolant flow within the VTR cartridge sodium cartridge at full power conditions [1] with margin; this corresponds to a flowrate of 45 l/min (12 gpm) at a pressure drop of 6.1 m (20 feet) of water head. The results of the pressure loss measurements across the impeller assembly when the pump is stationary (i.e., at 0 RPM) indicate that the pressure loss coefficient is 0.921 for a two impeller stack configuration; this value is calculated based on the flow velocity through the minimum available flow area within a single stage of the impeller which corresponds to 1.4 cm2.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Status of the NEAMS and ARC fast reactor tools integration to the NEAMS Workbench

The Workbench initiative was launched in FY-2017 within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to facilitate the transition from conventional tools to high-fidelity tools. The NEAMS Workbench provides a common user interface for model creation, real-time validation, execution, output processing, and visualization for integrated codes. The integration of the Argonne Reactor Computation (ARC) suite of codes into the NEAMS Workbench through the PyARC module was initiated in FY-2017. The ARC codes, which focus on fast reactor multiphysics analysis, contain both legacy codes like DIF3D and REBUS-3 that were developed with over 30 years of experience, and newer NEAMS additions like MC 2 -3, PERSENT, and PROTEUS. Recent work expended this integration to other tools to support the U.S. fast reactor community such as DASSH for sub-channel thermal-hydraulics, Griffin for high-fidelity deterministic transport calculations, and OpenMC for Monte Carlo simulations (with Shift integration planned for FY-2023). The integration of the “extended ARC” suite of codes into the NEAMS Workbench interface relies on the PyARC and PyGriffin modules to handles the pre- and post-processing of these codes input, and the runtime environment. The PyARC module together with the NEAMS Workbench interface are both released under Open Source Software licenses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

AI Data Quality Monitoring with Hydra

Hydra is an extensible framework for training and managing AI for near real time monitoring that aims to replace the tedious and repetitive data quality monitoring activities the shift crew and online monitoring coordinator typically perform. It continuously scans incoming data in the form of monitoring plots for signs of problems, flagging them for human review. A web app was developed such that experts can efficiently label images for training. Labels are stored in a database for use in training and model validation. Backed up by a comprehensive database, it utilizes an additional web based front-end for viewing the current monitoring status from anywhere in the world. The system has been in production use for the GlueX experiment at Jefferson Lab for more than 2 years with new features still under active development.

Britton, Thomas↗

Resonance Island Jump theory for the HSR

The Resonance Island Jump (RIJ) scheme for transition crossing in HSR (or the CERN SPS [1, 2]) is radically new, and untested. Beam experiments in RHIC will be necessary if the RIJ scheme is to be considered as a serious alternative to upgrading the first order linear jump scheme currently implemented in RHIC [3]. This note outlines the planning and the theoretical foundations that are necessary for such a beam experiment, perhaps to be performed in 2024.

43 PARTICLE ACCELERATORS↗

Mapping Dark Matter on Small Scales with the Cosmic Microwave Background (Final Report)

Sehgal was funded by DOE Grant DE-SC0020441 over the period from 11/1/2019 - 04/30/2024 (no remaining funds are anticipated). Most recently, Sehgal and her group completed a publication forecasting cosmological parameter constraints for a CMB-HD survey, in addition to SO and CMB-S4 (1). One focus of this work was determining the improvement in parameter constraints when removing the gravitational lensing effect from the primordial CMB (a process called delensing). This work also explored the bias to parameters from neglecting baryonic effects, and ways to mitigate that. In addition, this work highlighted that a CMB-HD N eff measurement could tightly constrain the QCD axion in a modelindependent way (see left panel of Figure 1). Sehgal also developed a novel way to probe inflation via CMB experiments by measuring inflationary magnetic fields (IMFs) (2). IMFs are thought to seed the large magnetic fields we observe in galaxies today, and can be measured by looking for anisotropic rotation of the CMB polarization vectors across the sky (an effect called cosmic birefringence). The cosmic birefringence from IMFs has a unique frequency dependence, allowing it to be separated from other sources of cosmic birefringence. In (2), Sehgal and her postdoc also presented a novel way to remove foreground contamination from Galactic magnetic fields using measurements of the polarization of nearby radio sources. The removal of this Galactic contamination is necessary when measuring IMFs at the level of 0.1 nG; IMFs with a strength of at least 0.1 nG are needed to seed the magnetic fields in galaxies we observe today. Since only inflation can generate such a strong magnetic field, measuring such a signal would be a “smoking gun” signature that inflation occurred. Sehgal showed in (2) that CMB-HD could detect such IMFs with at least 3σ significance (see right panel of Figure 1).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dehydration of δ-AlOOH in Earth’s Deep Lower Mantle

δ -AlOOH has been shown to be stable at the pressure–temperature conditions of the lower mantle. However, its stability remains uncertain at the conditions expected for the lowermost mantle where temperature is expected to rise quickly with increasing depth. Our laser-heated diamond-anvil cell experiments show that δ -AlOOH undergoes dehydration at ∼2000 K above 90 GPa. This dehydration temperature is lower than geotherm temperatures expected at the bottom ∼700 km of the mantle and suggests that δ -AlOOH in warm slabs would dehydrate in this region. Our experiments also show that the released H 2 O from dehydration of δ -AlOOH can react with metallic iron, forming iron oxide, iron hydroxide, and possibly iron hydride. Our observations suggest that H 2 O from the dehydration of subducting slabs, if it occurs, could alter the chemical composition of the surrounding mantle and core regions.

58 GEOSCIENCES↗

Modeling dust mineralogical composition: sensitivity to soil mineralogy atlases and their expected climate impacts

Soil dust aerosols are a key component of the climate system, as they interact with short- and long-wave radiation, alter cloud formation processes, affect atmospheric chemistry and play a role in biogeochemical cycles by providing nutrient inputs such as iron and phosphorus. The influence of dust on these processes depends on its physicochemical properties, which, far from being homogeneous, are shaped by its regionally varying mineral composition. The relative amount of minerals in dust depends on the source region and shows a large geographical variability. However, many state-of-the-art Earth system models (ESMs), upon which climate analyses and projections rely, still consider dust mineralogy to be invariant. The explicit representation of minerals in ESMs is more hindered by our limited knowledge of the global soil composition along with the resulting size-resolved airborne mineralogy than by computational constraints. In this work we introduce an explicit mineralogy representation within the state-of-the-art Multiscale Online Nonhydrostatic AtmospheRe CHemistry (MONARCH) model. We review and compare two existing soil mineralogy datasets, which remain a source of uncertainty for dust mineralogy modeling and provide an evaluation of multiannual simulations against available mineralogy observations. Soil mineralogy datasets are based on measurements performed after wet sieving, which breaks the aggregates found in the parent soil. Our model predicts the emitted particle size distribution (PSD) in terms of its constituent minerals based on brittle fragmentation theory (BFT), which reconstructs the emitted mineral aggregates destroyed by wet sieving. Our simulations broadly reproduce the most abundant mineral fractions independently of the soil composition data used. Feldspars and calcite are highly sensitive to the soil mineralogy map, mainly due to the different assumptions made in each soil dataset to extrapolate a handful of soil measurements to arid and semi-arid regions worldwide. For the least abundant or more difficult-to-determine minerals, such as iron oxides, uncertainties in soil mineralogy yield differences in annual mean aerosol mass fractions of up to ~ 100 %. Although BFT restores coarse aggregates including phyllosilicates that usually break during soil analysis, we still identify an overestimation of coarse quartz mass fractions (above 2 µm in diameter). In a dedicated experiment, we estimate the fraction of dust with undetermined composition as given by a soil map, which makes up ~ 10 % of the emitted dust mass at the global scale and can be regionally larger. Changes in the underlying soil mineralogy impact our estimates of climate-relevant variables, particularly affecting the regional variability of the single-scattering albedo at solar wavelengths or the total iron deposited over oceans. All in all, this assessment represents a baseline for future model experiments including new mineralogical maps constrained by high-quality spaceborne hyperspectral measurements, such as those arising from the NASA Earth Surface Mineral Dust Source Investigation (EMIT) mission.

54 ENVIRONMENTAL SCIENCES↗

Comparing the Performance of Julia on CPUs versus GPUs and Julia-MPI versus Fortran-MPI: a case study with MPAS-Ocean (Version 7.1)

Abstract. Some programming languages are easy to develop at the cost of slow execution, while others are fast at runtime but much more difficult to write. Julia is a programming language that aims to be the best of both worlds – a development and production language at the same time. To test Julia's utility in scientific high-performance computing (HPC), we built an unstructured-mesh shallow water model in Julia and compared it against an established Fortran-MPI ocean model, the Model for Prediction Across Scales–Ocean (MPAS-Ocean), as well as a Python shallow water code. Three versions of the Julia shallow water code were created: for single-core CPU, graphics processing unit (GPU), and Message Passing Interface (MPI) CPU clusters. Comparing identical simulations revealed that our first version of the Julia model was 13 times faster than Python using NumPy, where both used an unthreaded single-core CPU. Further Julia optimizations, including static typing and removing implicit memory allocations, provided an additional 10–20× speed-up of the single-core CPU Julia model. The GPU-accelerated Julia code was almost identical in terms of performance to the MPI parallelized code on 64 processes, an unexpected result for such different architectures. Parallelized Julia-MPI performance was identical to Fortran-MPI MPAS-Ocean for low processor counts and ranges from 2× faster to 2× slower for higher processor counts. Our experience is that Julia development is fast and convenient for prototyping but that Julia requires further investment and expertise to be competitive with compiled codes. We provide advice on Julia code optimization for HPC systems.

54 ENVIRONMENTAL SCIENCES↗

Large active-area superconducting microwire detector array with single-photon sensitivity in the near-infrared

Superconducting nanowire single photon detectors (SNSPDs) are the highest-performing technology for time-resolved single-photon counting from the UV to the near-infrared. The recent discovery of single-photon sensitivity in micrometer-scale superconducting wires is a promising pathway to explore for large active area devices with application to dark matter searches and fundamental physics experiments. We present 8-pixel $1 mm^2$ superconducting microwire single photon detectors (SMSPDs) with $1\,\mathrm{\mu m}$-wide wires fabricated from WSi and MoSi films of various stoichiometries using electron-beam and optical lithography. Devices made from all materials and fabrication techniques show saturated internal detection efficiency at 1064 nm in at least one pixel, and the best performing device made from silicon-rich WSi shows single-photon sensitivity in all 8 pixels and saturated internal detection efficiency in 6/8 pixels. This detector is the largest reported active-area SMSPD or SNSPD with near-IR sensitivity published to date, and the first report of an SMSPD array. By further optimizing the photolithography techniques presented in this work, a viable pathway exists to realize larger devices with $cm^2$-scale active area and beyond.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser

We apply ultrashort x-ray laser pulses to track optically excited structural dynamics of [Ir 2 (dimen) 4 ] 2+ molecules in solution. In our exploratory study we determine angular correlations in the scattered x-rays, which comprise a complex fingerprint of the ultrafast dynamics. Model-assisted analysis of the experimental correlation data allows us to elucidate various aspects of the photoinduced changes in the excited molecular ensembles. We unambiguously identify that in our experiment the photoinduced transition dipole moments in [Ir 2 (dimen) 4 ] 2+ molecules are oriented perpendicular to the Ir-Ir bond. The analysis also shows that the ground state conformer of [Ir 2 (dimen) 4 ] 2+ with a larger Ir–Ir distance is mostly responsible for the formation of the excited state. We also reveal that the ensemble of solute molecules can be characterized with a substantial structural heterogeneity due to solvent influence. In conclusion, the proposed x-ray correlation approach offers an alternative path for studies of ultrafast structural dynamics of molecular ensembles in the liquid and gas phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular Structure of Sphingomyelin in Fluid Phase Bilayers Determined by the Joint Analysis of Small-Angle Neutron and X-ray Scattering Data

In this work, we have determined the fluid bilayer structure of palmitoyl sphingomyelin (PSM) and stearoyl sphingomyelin (SSM) by simultaneously analyzing small-angle neutron and X-ray scattering data. Using a newly developed scattering density profile (SDP) model for sphingomyelin lipids, we report structural parameters including the area per lipid, total bilayer thickness, and hydrocarbon thickness, in addition to lipid volumes determined by densitometry. Unconstrained all-atom simulations of PSM bilayers at 55 °C using the C36 CHARMM force field produced a lipid area of 56 Å 2 , a value that is 10% lower than the one determined experimentally by SDP analysis (61.9 Å2). Furthermore, scattering form factors calculated from the unconstrained simulations were in poor agreement with experimental form factors, even though segmental order parameter (S CD ) profiles calculated from the simulations were in relatively good agreement with S CD profiles obtained from NMR experiments. Conversely, constrained area simulations at 61.9 Å 2 resulted in good agreement between the simulation and experimental scattering form factors, but not with S CD profiles from NMR. We discuss possible reasons for the discrepancies between these two types of data that are frequently used as validation metrics for molecular dynamics force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗