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At least 1,639 records · Page 91

Simulations in the era of exascale computing

Exascale computers — supercomputers that can perform 10 18 floating point operations per second — started coming online in 2022: in the United States, Frontier launched as the first public exascale supercomputer and Aurora is due to open soon; OceanLight and Tianhe-3 are operational in China; and JUPITER is due to launch in 2023 in Europe. Supercomputers offer unprecedented opportunities for modelling complex materials. In this Viewpoint, five researchers working on different types of materials discuss the most promising directions in computational materials science.

36 MATERIALS SCIENCE↗

A giant planet candidate transiting a white dwarf

Astronomers have discovered thousands of planets outside the Solar System1, most of which orbit stars that will eventually evolve into red giants and then into white dwarfs. During the red giant phase, any close-orbiting planets will be engulfed by the star2, but more distant planets can survive this phase and remain in orbit around the white dwarf3,4. Some white dwarfs show evidence for rocky material floating in their atmospheres5, in warm debris disks6,7,8,9 or orbiting very closely10,11,12, which has been interpreted as the debris of rocky planets that were scattered inwards and tidally disrupted13. Recently, the discovery of a gaseous debris disk with a composition similar to that of ice giant planets14 demonstrated that massive planets might also find their way into tight orbits around white dwarfs, but it is unclear whether these planets can survive the journey. So far, no intact planets have been detected in close orbits around white dwarfs. Here we report the observation of a giant planet candidate transiting the white dwarf WD 1856+534 (TIC 267574918) every 1.4 days. We observed and modelled the periodic dimming of the white dwarf caused by the planet candidate passing in front of the star in its orbit. The planet candidate is roughly the same size as Jupiter and is no more than 14 times as massive (with 95 per cent confidence). Other cases of white dwarfs with close brown dwarf or stellar companions are explained as the consequence of common-envelope evolution, wherein the original orbit is enveloped during the red giant phase and shrinks owing to friction. In this case, however, the long orbital period (compared with other white dwarfs with close brown dwarf or stellar companions) and low mass of the planet candidate make common-envelope evolution less likely. Instead, our findings for the WD 1856+534 system indicate that giant planets can be scattered into tight orbits without being tidally disrupted, motivating the search for smaller transiting planets around white dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

Electronic rotons and Wigner crystallites in a two-dimensional dipole liquid

A key concept proposed by Landau to explain superfluid liquid helium is the elementary excitation of quantum particles called rotons1–8. The irregular arrangement of atoms in a liquid leads to the aperiodic dispersion of rotons, which played a pivotal role in understanding fractional quantum Hall liquids (magneto-rotons)9,10 and the supersolidity of Bose–Einstein condensates11–13. Even for a two-dimensional electron or dipole liquid, in the absence of a magnetic field, the repulsive interactions have been predicted to form a roton minimum14–19, which can be used to trace the transition to Wigner crystals20–24 and superconductivity25–27, although this has not yet been observed. Here, we report the observation of such electronic rotons in a two-dimensional dipole liquid of alkali-metal ions donating electrons to surface layers of black phosphorus. Our data reveal the striking aperiodic dispersion of rotons, which is characterized by a local minimum of energy at finite momentum. As the density of dipoles decreases so that interactions dominate over the kinetic energy, the roton gap reduces to 0, as in a crystal, signalling Wigner crystallization. Our model shows the importance of short-range order arising from repulsion between dipoles, which can be viewed as the formation of Wigner crystallites (bubbles or stripes) floating in the sea of a Fermi liquid. Our results reveal that the primary origin of electronic rotons (and the pseudogap) is strong correlations.

Park, Soobin↗

Certified randomness using a trapped-ion quantum processor

Although quantum computers can perform a wide range of practically important tasks beyond the abilities of classical computers, realizing this potential remains a challenge. An example is to use an untrusted remote device to generate random bits that can be certified to contain a certain amount of entropy. Certified randomness has many applications but is impossible to achieve solely by classical computation. Here we demonstrate the generation of certifiably random bits using the 56-qubit Quantinuum H2-1 trapped-ion quantum computer accessed over the Internet. Our protocol leverages the classical hardness of recent random circuit sampling demonstrations: a client generates quantum ‘challenge’ circuits using a small randomness seed, sends them to an untrusted quantum server to execute and verifies the results of the server. We analyse the security of our protocol against a restricted class of realistic near-term adversaries. Using classical verification with measured combined sustained performance of 1.1 × 10 18 floating-point operations per second across multiple supercomputers, we certify 71,313 bits of entropy under this restricted adversary and additional assumptions. Our results demonstrate a step towards the practical applicability of present-day quantum computers.

computer science↗

Datasets of a Multizone Office Building under Different HVAC System Operation Scenarios

Abstract This study provides an open-source dataset of the measured weather data, building indoor data, and system data under the different test settings. The test building is the two-story Flexible Research Platform building at the US Department of Energy’s Oak Ridge National Laboratory, in Oak Ridge, Tennessee. Four heating tests and three cooling tests were conducted. The 1-min interval of weather, building indoor data, and system data from each test setting are provided. Actual weather data were collected from a weather station installed on the roof. This paper describes information on the test building and installed sensors, data collection method, and data validation. The provided dataset can be employed to understand HVAC system conditions and building indoor conditions under different HVAC system operations and the performance of building envelope without HVAC system operation using free-floating test data. Additionally, it can be used for empirical validation of the building energy modelling engine.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Corium lavas: structure and properties of molten UO 2 -ZrO 2 under meltdown conditions

In the exceedingly rare event of nuclear reactor core meltdown, uranium dioxide fuel reacts with Zircaloy cladding to produce eutectic melts which can subsequently be oxidized by coolant/moderator water. Oxidized corium liquids in the xUO 2 ·(100 – x)ZrO 2 system were produced via laser melting of UO 2 -ZrO 2 mixtures to temperatures in excess of 3000 K. Contamination was avoided by floating the droplets on a gas stream within an aerodynamic levitator and in-situ high-energy x-ray diffraction experiments allowed structural details to be elucidated. Molecular dynamics simulations well reproduced diffraction and density data, and show less compositional variation in thermal expansion and viscosity than suggested by existing measurements. As such, corium liquids maintain their highly penetrating nature irrespective of the amount of oxidized cladding dissolved in the molten fuel. Metal-oxygen coordination numbers vary with both composition and temperature. The former is due to mismatch in native values, n UO (x = 100) ≈ 7 and n ZrO (x = 0) ≈ 6, and the requirement for oxygen site stabilization. Furthermore, the latter provides a thermal expansion mechanism.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Lossy compression of statistical data using quantum annealer

Abstract We present a new lossy compression algorithm for statistical floating-point data through a representation learning with binary variables. The algorithm finds a set of basis vectors and their binary coefficients that precisely reconstruct the original data. The optimization for the basis vectors is performed classically, while binary coefficients are retrieved through both simulated and quantum annealing for comparison. A bias correction procedure is also presented to estimate and eliminate the error and bias introduced from the inexact reconstruction of the lossy compression for statistical data analyses. The compression algorithm is demonstrated on two different datasets of lattice quantum chromodynamics simulations. The results obtained using simulated annealing show 3–3.5 times better compression performance than the algorithm based on neural-network autoencoder. Calculations using quantum annealing also show promising results, but performance is limited by the integrated control error of the quantum processing unit, which yields large uncertainties in the biases and coupling parameters. Hardware comparison is further studied between the previous generation D-Wave 2000Q and the current D-Wave Advantage system. Our study shows that the Advantage system is more likely to obtain low-energy solutions for the problems than the 2000Q.

97 MATHEMATICS AND COMPUTING↗

Self-induced redox cycling coupled luminescence on nanopore recessed disk-multiscale bipolar electrodes

Self-induced redox cycling at nanopore ring-disk electrodes is coupled, through a bipolar electrode, to a remote fluorigenic reporter reaction. We present a new configuration for coupling fluorescence microscopy and voltammetry using self-induced redox cycling for ultrasensitive electrochemical measurements. An array of nanopores, each supporting a recessed disk electrode separated by 100 nm in depth from a planar multiscale bipolar top electrode, was fabricated using multilayer deposition, nanosphere lithography, and reactive-ion etching. Self-induced redox cycling was induced on the disk electrode producing ~30× current amplification, which was independently confirmed by measuring induced electrogenerated chemiluminescence from Ru(bpy) 3 2/3+ /tri-n-propylamine on the floating bipolar electrode. In this design, redox cycling occurs between the recessed disk and the top planar portion of a macroscopic thin film bipolar electrode in each nanopore. Electron transfer also occurs on a remote (mm-distance) portion of the planar bipolar electrode to maintain electroneutrality. This couples the electrochemical reactions of the target redox pair in the nanopore array with a reporter, such as a potential-switchable fluorescent indicator, in the cell at the distal end of the bipolar electrode. Oxidation or reduction of reversible analytes on the disk electrodes were accompanied by reduction or oxidation, respectively, on the nanopore portion of the bipolar electrode and then monitored by the accompanying oxidation of dihydroresorufin or reduction of resorufin at the remote end of the bipolar electrode, respectively. In both cases, changes in fluorescence intensity were triggered by the reaction of the target couple on the disk electrode, while recovery was largely governed by diffusion of the fluorescent indicator. Reduction of 1 nM of Ru(NH 3 ) 6 3+ on the nanoelectrode array was detected by monitoring the fluorescence intensity of resorufin, demonstrating high sensitivity fluorescence-mediated electrochemical sensing coupled to self-induced redox cycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Closed bipolar electrode-enabled dual-cell electrochromic detectors for chemical sensing

Bipolar electrodes (BPE) are electrically floating metallic elements placed in electrified fluids that enable the coupling of anodic and cathodic redox reactions at the opposite ends by electron transfer through the electrode. One particularly compelling application allows electron transfer reactions at one end of a closed BPE to be read out optically by inducing a redox-initiated change in the optical response function of a reporter system at the other end. Here, a BPE-enabled method for electrochemical sensing based on the electrochromic response of a methyl viologen (MV) reporter is developed, characterized, and rendered in a field-deployable format. BPE-enabled devices based on two thin-layer-cells of ITO and Pt were fabricated to couple an analytical reaction in one cell with an MV reporter reaction, producing a color change in the complementary cell. Using Fe(CN) 6 3/4- as a model analyte, the electrochemically induced color change of MV was determined initially by measuring its absorbance via a CCD camera coupled to a microscope. Then, smartphone-based detection and RGB analysis were employed to further simplify the sensing scheme. In both methods a linear relationship between the analyte concentration was produced, the quantity of MV generated, and the colorimetric response, yielding a limit of detection of 1.0 μM. Similar responses were also observed in the detection of dopamine and acetaminophen. Further evolution of the device replaced the potentiostat with batteries to control potential, demonstrating the simplicity and portability of the device. Finally, the physical separation of the reporter and analytical cells renders the device competent to detect analytes in different (e.g. non-aqueous) phases, as demonstrated by using the electrochromic behavior of aqueous MV to detect ferrocene in acetonitrile in the analytical cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Confinement effects on the solar thermal heating process of TiN nanoparticle solutions

We propose a theoretical approach to describe quantitatively the heating process in aqueous solutions of dispersed TiN nanoparticles under solar illumination. The temperature gradients of the solution with different concentrations of the TiN nanoparticles are calculated when confinement effects of the container on the solar absorption are taken into account. We find that the average penetration of solar radiation into the solution is significantly reduced upon increasing the nanoparticle concentration. At high concentrations, our numerical results show that photons are localized near the surface of the solution. Moreover, the heat energy balance equation at the vapor–liquid interface is used to describe the solar steam generation. The theoretical time dependence of temperature rise and vaporization weight losses is consistent with experiments. Our calculations give strong evidence that the substantially localized heating near the vapor–liquid interface is the main reason for the more efficient steam generation process by floating plasmonic membranes when compared to randomly dispersed nanoparticles. The validated theoretical model suggests that our approach can be applied towards new predictions and other experimental data descriptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chapter 6: Wind Turbine Control Design

In this chapter, the author introduced wind turbine control, discussing sensors and actuators, operating regions, and the operational controller loops. The author then described the different levels of models needed in the controller development process, emphasizing that the models needed for control design are a simplification of the detailed models used in control simulation testing. Scripts used in conjunction with MATLAB are used to synthesize the controller, and detailed models are used for controller simulations. We described the design of the basic operational controller based on simplified models, including the generator torque controller for optimizing energy capture, and the blade pitch controller for regulating turbine speed (or power). The author described how to account for the effects of turbine nonlinearities and actuator dynamics and saturation. We then gave an overview of modern state-space control design methods, which are useful when designing a controller to meet multiple control objectives. The author also described a variety of advanced multivariable control methods. The author gave an overview of the use of advanced sensors (such as lidar sensors for upwind wind-speed measurements) and actuators (outboard blade aerodynamic devices used in 'smart' blade technology). The use of individual blade pitch, although not considered an advanced actuator, was also described. The author concluded with some special control issues for offshore floating systems.

17 WIND ENERGY↗

Porting ATLAS Fast Calorimeter Simulation to GPUs with Performance Portable Programming Models

FastCaloSim is a parameterized simulation of the particle energy response and of the energy distribution in the ATLAS calorimeter. It is a relatively small and self-contained package with massive inherent parallelism and captures the essence of GPU offloading via important operations like data transfer, memory initialization, floating point operations, and reduction. It was identified by the High Energy Physics Center for Computational Excellence project as a good testbed for evaluating the performance and ease of portability of programming models. In this paper, we will discuss the results of our evaluation of the porting process to Kokkos, SYCL, Alpaka, OpenMP and std::par (nvc++), and compare performance on NVIDIA, AMD and Intel GPUs, as well as multicore CPUs.

97 MATHEMATICS AND COMPUTING↗

Towards High-Performance AI4NP Applications on Modern GPU Platforms

The evolution of modern heterogeneous accelerators, such as GPUs, has significantly advanced the landscape of artificial intelligence (AI). There is a notable surge to adopt AI within the nuclear physics domain (AI4NP). While most AI4NP studies focus on feasibility analysis, our attention is directed towards evaluating their performance on contemporary GPUs that integrate tensor cores. We first benchmark the throughput of hyperparameterized multi-layer perceptron (MLP) models. We then examine the performance of an AI4NP application: Hydra. We assess the performance gain and accuracy loss caused by the tensor cores for low-precision floating-point operations. Our experiments encompass the PyTorch and TensorFlow Keras frameworks on NVIDIA’s T4 and A100 GPUs. We explore the behavior of different GPU hardware platforms and AI software tools. This study can be a valuable resource for guiding the performance optimization of larger-scale deployments of AI4NP applications.

Mei, Xinxin↗

Direct Measurement of ICRF-Enhanced Plasma Potentials on WEST Using Reciprocating Emissive Probes

An extensive documentation of ICRF-enhanced plasma potentials has been conducted over two experimental campaigns on the WEST tokamak using reciprocating emissive probes magnetically connected to two ICRF antennas. The collected data spans a wide range of antenna electrical settings (coupled power, toroidal phasing, left–right power balance) and plasma parameters (density at the antenna limiter above and below the lower hybrid resonance, plasma current, minority fraction). By scanning the edge safety factor across multiple probe plunges, the magnetic connection between the probe and the antenna varied, enabling the construction of a 2D map of the plasma and floating potentials around an active ICRF antenna. This dataset will be used to validate RF simulation tools equipped with the sheath boundary condition and used to predict RF rectified potentials and ICRF-induced impurity sputtering in future machines. This paper presents the diagnostic and some initial measurements, while the rest will be reported elsewhere.

Diab, Raymond [Massachusetts Inst. of Technology (↗

Study of surface morphology and alignment of MWCNTs grown by chemical vapor deposition

In this research work, Multiwalled Carbon Nanotubes (MWCNTs) have been synthesized successfully by using floating catalytic chemical vapor deposition (FCCVD) method. Different ferrocene amounts (0.1, 0.125 and 0.15 g) were used as catalyst and ethylene was used as a carbon precursor at reaction temperature of 800°C. Characterization of the grown MWCNTs was carried out by using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The obtained data showed that the catalyst weight affects the nanotubes diameter, alignment, crystallinity and growth significantly, whereas negligible influence was noticed on CNTs forest length. The dense, uniform and meadow like patterns of grown CNTs were observed for 0.15 g ferrocene. The average diameter of the grown CNTs was found in the range of 32 to 75 nm. Close inspection of the TEM images also confirmed the defects in some of the grown CNTs, where few black spots were evident in CNTs structure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes

We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH–MWCNT). Our MWCNTs have average diameters of ∼2 nm, lengths of approximately 100–300 nm, and a hydroxyl surface coverage θ∼0.1. When deposited on the air/water interface the OH–MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images show that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO–LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH–MWCNTs might have promising applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗