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At least 271 records · Page 15

VpROM: a novel variational autoencoder-boosted reduced order model for the treatment of parametric dependencies in nonlinear systems

Reduced Order Models (ROMs) are of considerable importance in many areas of engineering in which computational time presents difficulties. Established approaches employ projection-based reduction, such as Proper Orthogonal Decomposition. The limitation of the linear nature of such operators is typically tackled via a library of local reduction subspaces, which requires the assembly of numerous local ROMs to address parametric dependencies. Our work attempts to define a more generalisable mapping between parametric inputs and reduced bases for the purpose of generative modeling. We propose the use of Variational Autoencoders (VAEs) in place of the typically utilised clustering or interpolation operations, for inferring the fundamental vectors, termed as modes, which approximate the manifold of the model response for any and each parametric input state. The derived ROM still relies on projection bases, built on the basis of full-order model simulations, thus retaining the imprinted physical connotation. However, it additionally exploits a matrix of coefficients that relates each local sample response and dynamics to the global phenomena across the parametric input domain. The VAE scheme is utilised for approximating these coefficients for any input state. This coupling leads to a high-precision low-order representation, which is particularly suited for problems where model dependencies or excitation traits cause the dynamic behavior to span multiple response regimes. Moreover, the probabilistic treatment of the VAE representation allows for uncertainty quantification on the reduction bases, which may then be propagated to the ROM response. The performance of the proposed approach is validated on an open-source simulation benchmark featuring hysteresis and multi-parametric dependencies, and on a large-scale wind turbine tower characterised by nonlinear material behavior and model uncertainty.

Conditional VAEs↗

A comparison of the optical properties of InGaN/GaN multiple quantum well structures grown with and without Si-doped InGaN prelayers

In this paper, we report on a detailed spectroscopic study of the optical properties of InGaN/GaN multiple quantum well structures, both with and without a Si-doped InGaN prelayer. In photoluminescence and photoluminescence excitation spectroscopy, a 2nd emission band, occurring at a higher energy, was identified in the spectrum of the multiple quantum well structure containing the InGaN prelayer, originating from the first quantum well in the stack. Band structure calculations revealed that a reduction in the resultant electric field occurred in the quantum well immediately adjacent to the InGaN prelayer, therefore leading to a reduction in the strength of the quantum confined Stark effect in this quantum well. The partial suppression of the quantum confined Stark effect in this quantum well led to a modified (higher) emission energy and increased radiative recombination rate. Therefore, we ascribed the origin of the high energy emission band to recombination from the 1st quantum well in the structure. Study of the temperature dependent recombination dynamics of both samples showed that the decay time measured across the spectrum was strongly influenced by the 1st quantum well in the stack (in the sample containing the prelayer) leading to a shorter average room temperature lifetime in this sample. The room temperature internal quantum efficiency of the prelayer containing sample was found to be higher than the reference sample (36% compared to 25%) which was thus attributed to the faster radiative recombination rate of the 1st quantum well providing a recombination pathway that is more competitive with non-radiative recombination processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Water at the graphene–substrate interface: interaction with short laser pulses

We have investigated the role of adsorption water in the local transformation of multilayer graphene deposited on an oxidised silicon substrate, which was exposed to nanosecond low-intensity focused laser radiation with a wavelength of 532 nm in the air. Experimental data obtained for a laser energy density E = 0.04 J cm{sup -2} suggest that the formation of micropits (craters) is a consequence of the multipulse removal of the layer of a water adsorbate, which is intercalated between graphene and the substrate, from the zone of laser irradiation of the graphene sheet. The energy threshold of graphene damage in the regions devoid of water was found to be higher in comparison with the initial one (0.058 against 0.048 J cm{sup -2}). According to computer simulations of the heating dynamics of the sample and the heat distribution in the substrate – adsorbate – graphene multilayer system, at energy densities corresponding to the experimental ones the water adsorbate layer heats to a temperature sufficiently high to form an increased-pressure vapour cavity under the graphene film. (interaction of laser radiation with matter)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ultrafast transmission electron microscope for studying the dynamics of the processes induced by femtosecond laser beams

We have developed an ultrafast transmission electron microscope for studying dynamic processes in samples excited by femtosecond laser pulses and for probing transient processes occurring under irradiation by a pulsed (∼7 ps) photoelectron beam with an adjustable delay with respect to the excitation pulse. A 75-keV photoelectron beam is formed using a silver photocathode irradiated by a femtosecond laser beam. This microscope is shown to have a high spatial resolution in the photoelectron regime: nanoscale in the imaging regime and atomic in the electron diffraction regime. It is used for experimental observation of ultrafast interaction of a laser-induced electron cloud with a pulsed photoelectron beam. Using this effect, a method of spatial and temporal alignment of excitation laser and probe electron pulsed beams on a sample is experimentally implemented. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

3D-HST+CANDELS: The evolution of the galaxy size-mass distribution since z = 3

Spectroscopic+photometric redshifts, stellar mass estimates, and rest-frame colors from the 3D-HST survey are combined with structural parameter measurements from CANDELS imaging to determine the galaxy size-mass distribution over the redshift range 0 < z < 3. Separating early- and late-type galaxies on the basis of star-formation activity, we confirm that early-type galaxies are on average smaller than late-type galaxies at all redshifts, and we find a significantly different rate of average size evolution at fixed galaxy mass, with fast evolution for the early-type population, R {sub eff}∝(1 + z){sup –1.48}, and moderate evolution for the late-type population, R {sub eff}∝(1 + z){sup –0.75}. The large sample size and dynamic range in both galaxy mass and redshift, in combination with the high fidelity of our measurements due to the extensive use of spectroscopic data, not only fortify previous results but also enable us to probe beyond simple average galaxy size measurements. At all redshifts the slope of the size-mass relation is shallow, R{sub eff}∝M{sub ∗}{sup 0.22}, for late-type galaxies with stellar mass >3 × 10{sup 9} M {sub ☉}, and steep, R{sub eff}∝M{sub ∗}{sup 0.75}, for early-type galaxies with stellar mass >2 × 10{sup 10} M {sub ☉}. The intrinsic scatter is ≲0.2 dex for all galaxy types and redshifts. For late-type galaxies, the logarithmic size distribution is not symmetric but is skewed toward small sizes: at all redshifts and masses, a tail of small late-type galaxies exists that overlaps in size with the early-type galaxy population. The number density of massive (∼10{sup 11} M {sub ☉}), compact (R {sub eff} < 2 kpc) early-type galaxies increases from z = 3 to z = 1.5-2 and then strongly decreases at later cosmic times.

79 ASTRONOMY AND ASTROPHYSICS↗

Benchmarking structural evolution methods for training of machine learned interatomic potentials

When creating training data for machine-learned interatomic potentials (MLIPs), it is common to create initial structures and evolve them using molecular dynamics (MD) to sample a larger configuration space. Here, we benchmark two other modalities of evolving structures, contour exploration (CE) and dimer-method (DM) searches against MD for their ability to produce diverse and robust density functional theory training data sets for MLIPs. We also discuss the generation of initial structures which are either from known structures or from random structures in detail to further formalize the structure-sourcing processes in the future. The polymorph-rich zirconium-oxygen composition space is used as a rigorous benchmark system for comparing the performance of MLIPs trained on structures generated from these structural evolution methods. Using Behler–Parrinello neural networks as our MLIP models, we find that CE and the DM searches are generally superior to MD in terms of spatial descriptor diversity and statistical accuracy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

AugerPrime surface detector electronics

Operating since 2004, the Pierre Auger Observatory has led to major advances in our understanding of the ultra-high-energy cosmic rays. The latest findings have revealed new insights that led to the upgrade of the Observatory, with the primary goal of obtaining information on the primary mass of the most energetic cosmic rays on a shower-by-shower basis. In the framework of the upgrade, called AugerPrime, the 1660 water-Cherenkov detectors of the surface array are equipped with plastic scintillators and radio antennas, allowing us to enhance the composition sensitivity. To accommodate new detectors and to increase experimental capabilities, the electronics is also upgraded. This includes better timing with up-to-date GPS receivers, higher sampling frequency, increased dynamic range, and more powerful local processing of the data. In this paper, the design characteristics of the new electronics and the enhanced dynamic range will be described. The manufacturing and test processes will be outlined and the test results will be discussed. The calibration of the SD detector and various performance parameters obtained from the analysis of the first commissioning data will also be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

THE ALBEDO-COLOR DIVERSITY OF TRANSNEPTUNIAN OBJECTS

We analyze albedo data obtained using the Herschel Space Observatory that reveal the existence of two distinct types of surface among midsized trans-Neptunian objects. A color-albedo diagram shows two large clusters of objects, one redder and higher albedo and another darker and more neutrally colored. Crucially, all objects in our sample located in dynamically stable orbits within the classical Kuiper Belt region and beyond are confined to the bright red group, implying a compositional link. Those objects are believed to have formed further from the Sun than the dark neutral bodies. This color-albedo separation is evidence for a compositional discontinuity in the young solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

Coherent diffraction imaging in the undergraduate laboratory

We present an undergraduate optics instructional laboratory designed to teach skills relevant to a broad range of modern scientific and technical careers. In this laboratory project, students image a custom aperture using coherent diffraction imaging, while learning principles and skills related to digital image processing and computational imaging, including multidimensional Fourier analysis, iterative phase retrieval, noise reduction, finite dynamic range, and sampling considerations. After briefly reviewing these imaging principles, we describe the required experimental materials and setup for this project. Our experimental apparatus is both inexpensive and portable, and a software application we developed for interactive data analysis is freely available.

Porter, J. Nicholas↗

Characteristics of thermospheric infrasound predicted using ray tracing and weakly non-linear waveform analyses

Infrasonic signals refracted by thermal gradients in the rarefied upper atmosphere are modeled using a combination of ray tracing and weak shock theory to develop an understanding of thermospheric infrasound signals produced by energetic, transient sources. Canonical arrival structures in the form of u-wave signatures are identified for returns refracted at lower altitudes within the thermosphere, and possible multi-pathing produced by effective sound speed inflections are investigated to elucidate more complex arrival structures, which are found to be spatially localized. Furthermore, variability in the source characteristics is investigated and it is found that whereas some waveform phase information is lost due to finite amplitude effects, arrival characteristics are strongly dependent on the peak overpressure near the source. Variability in the propagation path is considered using archived atmospheric specifications and implies that despite uncertainties related to the dynamic and sparsely sampled nature of the atmosphere, thermospheric signatures might be useful in estimating the yield for explosive sources. Last, thermospheric arrivals from a failed rocket launch, as well as those from several large chemical explosions, are analyzed and it is found that qualitative trends match those predicted, and analyses here provide additional insight into such signatures.

42 ENGINEERING↗

Effect of the variation rate of an external magnetic field on the high-frequency response of surface superconductivity in a critical state

The effect of the magnetic field variation rate on the high-frequency absorption of surface superconductivity of cylindrical samples has been studied. It has been shown that the magnitude of additional highfrequency absorption attributed to Kulik vortices does not demonstrate saturation and other critical changes up to a magnetic field variation rate of 350 kOe/s, which indicates that the velocity of motion of Kulik vortices is higher than that of Abrikosov vortices. The effect of the normal core of the sample on the dynamics of a magnetic flux has been discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Development of COTS ADC SEE Test System for the ATLAS LArCalorimeter Upgrade

Radiation-tolerant, high speed, high density and low power commercial off-the-shelf (COTS) analog-to-digital converters (ADCs) are planned to be used in the upgrade to the Liquid Argon (LAr) calorimeter front end (FE) trigger readout electronics. Total ionization dose (TID) and single event effect (SEE) are two important radiation effects which need to be characterized on COTS ADCs. In our initial TID test, Texas Instruments (TI) ADS5272 was identified to be the top performer after screening a total 17 COTS ADCs from different manufacturers with dynamic range and sampling rate meeting the requirements of the FE electronics. Another interesting feature of ADS5272 is its 6.5 clock cycles latency, which is the shortest among the 17 candidates. Based on the TID performance, we have designed a SEE evaluation system for ADS5272, which allows us to further assess its radiation tolerance. In this paper, we present a detailed design of ADS5272 SEE evaluation system and show the effectiveness of this system while evaluating ADS5272 SEE characteristics in multiple irradiation tests. According to TID and SEE test results, ADS5272 was chosen to be implemented in the full-size LAr Trigger Digitizer Board (LTDB) demonstrator, which will be installed on ATLAS calorimeter during the 2014 Long Shutdown 1 (LS1).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

stochprop Documentation (Release 1.0)

Simulations of infrasonic propagation in the atmosphere typically utilize a single atmospheric specification describing the acoustic sound speed, ambient winds, and density as a function of altitude. Due to the dynamic and sparsely sampled nature of the atmosphere, there is a notable amount of uncertainty in the atmospheric state at a given location and time so that a more robust analysis of infrasonic propagation requires inclusion of this uncertainty. This Python library, stochprop, has been implemented using methods developed jointly by infrasound scientists at Los Alamos National Laboratory (LANL) and the University of Mississippi’s National Center for Physical Acoustics (NCPA). This software library includes methods to quantify variability in the atmospheric state, identify typical seasonal variability in the atmospheric state and generate suites of representative atmospheric states during a given season, as well as perform uncertainty analysis on a specified atmospheric state given some level of uncertainty. These methods have been designed to interface between propagation modeling capabilities such as InfraGA/GeoAc and NCPAprop and signal analysis methods in the LANL InfraPy tool.

58 GEOSCIENCES↗

Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters

This study examines whether the use of more accurate embedding potentials improves the convergence of quantum mechanics/molecular mechanics (QM/MM) models with respect to the size of the QM region. In conjunction with density functional theory calculations using the ωB97X-D functional, various embedding potentials including the TIP3P water model, the effective fragment potential (EFP), and semi-empirical methods (PM6, PM7, and DFTB) were used to simulate the deprotonation energies of solvated acid clusters. The calculations were performed on solvated neutral (HA) and cationic (HB+) acids clusters containing 160 and 480 water molecules using configurations sampled from molecular dynamics simulations. Consistently, the ωB97X-D/EFP model performed the best when using a minimal QM region size. The performance for the other potentials appears to be highly sensitive to the charge character of the acid/base pair. Neutral acids display the expected trend that semi-empirical methods generally perform better than TIP3P; however, an opposite trend was observed for the cationic acids. Additionally, electronic embedding provided an improvement over mechanical embedding for the cationic systems, but not the neutral acids. For the best performing ωB97X-D/EFP model, a QM region containing about 6% of the total number of solvent molecules is needed to approach within 10 kJ mol−1 of the pure QM result if the QM region was chosen based on the distance from the reaction centre.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrostatically actuated encased cantilevers

Background: Encased cantilevers are novel force sensors that overcome major limitations of liquid scanning probe microscopy. By trapping air inside an encasement around the cantilever, they provide low damping and maintain high resonance frequencies for exquisitely low tip-sample interaction forces even when immersed in a viscous fluid. Quantitative measurements of stiffness, energy dissipation and tip-sample interactions using dynamic force sensors remain challenging due to spurious resonances of the system. Results: We demonstrate for the first time electrostatic actuation with a built-in electrode. Solely actuating the cantilever results in a frequency response free of spurious peaks. We analyze static, harmonic, and sub-harmonic actuation modes. Sub-harmonic mode results in stable amplitudes unaffected by potential offsets or fluctuations of the electrical surface potential. Here in this paper, we present a simple plate capacitor model to describe the electrostatic actuation. The predicted deflection and amplitudes match experimental results within a few percent. Consequently, target amplitudes can be set by the drive voltage without requiring calibration of optical lever sensitivity. Furthermore, the excitation bandwidth outperforms most other excitation methods. Conclusion: Compatible with any instrument using optical beam deflection detection electrostatic actuation in encased cantilevers combines ultra-low force noise with clean and stable excitation well-suited for quantitative measurements in liquid, compatible with air, or vacuum environments.

42 ENGINEERING↗

THE SLOAN DIGITAL SKY SURVEY REVERBERATION MAPPING PROJECT: BIASES IN z > 1.46 REDSHIFTS DUE TO QUASAR DIVERSITY

We use the coadded spectra of 32 epochs of Sloan Digital Sky Survey (SDSS) Reverberation Mapping Project observations of 482 quasars with z > 1.46 to highlight systematic biases in the SDSS- and Baryon Oscillation Spectroscopic Survey (BOSS)-pipeline redshifts due to the natural diversity of quasar properties. We investigate the characteristics of this bias by comparing the BOSS-pipeline redshifts to an estimate from the centroid of He ii λ 1640. He ii has a low equivalent width but is often well-defined in high-S/N spectra, does not suffer from self-absorption, and has a narrow component which, when present (the case for about half of our sources), produces a redshift estimate that, on average, is consistent with that determined from [O ii] to within the He ii and [O ii] centroid measurement uncertainties. The large redshift differences of ∼1000 km s{sup −1}, on average, between the BOSS-pipeline and He ii-centroid redshifts, suggest there are significant biases in a portion of BOSS quasar redshift measurements. Adopting the He ii-based redshifts shows that C iv does not exhibit a ubiquitous blueshift for all quasars, given the precision probed by our measurements. Instead, we find a distribution of C iv-centroid blueshifts across our sample, with a dynamic range that (i) is wider than that previously reported for this line, and (ii) spans C iv centroids from those consistent with the systemic redshift to those with significant blueshifts of thousands of kilometers per second. These results have significant implications for measurement and use of high-redshift quasar properties and redshifts, and studies based thereon.

79 ASTRONOMY AND ASTROPHYSICS↗

The right conditions for high-precision dynamic temperature and heat capacity measurement via pyrometry and conductivity

The pursuit of accurate bulk temperature T under extreme conditions has been a long-standing goal of the high pressure science community, complicated by a lack of data to inform models. To reach these extremely high-pressure, high-temperature (high P − T) conditions, a combination of dynamic and heated static experiments (e.g., diamond or gem anvil cel experiments) are used. For example, in a diamond anvil cell (DAC) experiment, a sample placed in the DAC is first pressurized. Following pressurization, the sample T is increased either by heating the entire DAC (usually using resistive heating, and limited to ∼1000K) or by applying intense laser power to the sample surfaces. In a dynamic experiment, the process of pressurizing the sample also heats it. In the case of shock physics experiments, such heating is substantial, easily reaching thousands of Kelvin; in our work we have seen T ∼17000K. Most methods of measuring temperature at ambient are not compatible with experiments under these high-pressure, high-temperature conditions: thermocouples break, melt, or have conductivity properties that differ from ambient where they are calibrated; thermometers would melt; both are too slow. As a result most methods are based on non-contact techniques such as x-ray diffraction broadening, neutron scattering, or optical methods. Of these, optical methods using the visible and near-infrared region of the spectrum are the most commonly used as the sources and detectors are readily available. In the case of optical methods the optical depth, and therefore the measurement location, is limited to the surface. When a window or anvil material is used, heat flows from the sample into the window/anvil. Likewise, if the sample undergoes a change in thermodynamic state, such as expansion upon release, different T may be expected. As a result, the surface or apparent temperature T app measurement will differ from the bulk or interior temperature that is desired. This surface measurement must be related to the bulk measurement using thermal transport models and material models. While it is tempting to conclude that one should just use x-ray methods that directly probe the interior, even these methods have been shown to depend on thermal transport and material models. Regardless of the method used to create the high P − T condition, therefore, we must understand the role of thermal transport and material models upon our interpretation of the T measurement, as well as the errors and uncertainties associated with the choice of models used in the analysis. This is a substantial area of research and this paper is by no means a complete survey of the relevant sources of uncertainty. For example, we have yet to begin to address alternate transport models in a detailed manner (e.g., Tan-Ahrens), or the many models that use additional layers to approximate melting, turbulence, or epitaxial phenomena). Likewise, we have not explored the impact upon uncertainty of thermal models that use temperature-dependent thermal transport coefficients, or the wide range of material models that can be applied. Instead, this paper focuses on using one simple model, the Urtiew-Grover model, to understand the sources of error in T measurement so that we may identify how best to focus future research efforts to return the best improvements and avoid working on over-optimizing a single type of measurement. To this end, we work through some of the best and worst case scenarios for T measurement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗