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At least 1,495 records · Page 83

14C and U-series disequilibria age constraints from recent eruptions at Sete Cidades volcano, Azores

Accurate dating of young (<10 ka) volcanic rocks poses numerous challenges, yet determining eruption ages is critical to understanding magmatic evolution and hazards associated with active volcanic centers. 14C dating is the preferred technique for dating young geologic materials, but a few studies have suggested that volcanic degassing can result in erroneously old 14C dates (e.g. Pasquier-Cardin et al., 1999). Finding an isotopic system with which to accurately constrain eruptive recurrence intervals at recently active volcanic centers is critical to assessing future volcanic hazards. In this study, we have obtained 14C data from modern terrestrial gastropods on Sa~o Miguel island, Azores to assess the current impact of volcanic degassing on 14C ages near active and extinct volcanic centers, and for one active volcanic center, we have compared 14C of paleosols with 226Ra-230Th maximum eruptive ages for pumices immediately overlying the respective paleosols. 14C ages of the modern terrestrial gastropod Cornu aspersum demonstrate the effects of dilution from a range of current outgassing levels at three active trachytic stratovolcanoes on Sa~o Miguel island: Sete Cidades, Fogo, Furnas, as well as the extinct Povoac¸a~o volcano. A modern gastropod sampled at Furnas, where there is evidence of extensive present-day degassing, has a 14C age of 394 ±97 y cal BP. At Fogo volcano, also a location with active degassing, the 14C age of a modern gastropod is 1324 ±60 y cal BP. Both of these ages clearly show effects of dilution of atmospheric 14C due to volcanic degassing. In contrast, there is currently no apparent outgassing occurring at Sete Cidades or Povoac¸a~o, and modern gastropod ages from these volcanoes are post-bomb. We also obtained 14C data from paleosols and 226Ra-230Th ages associated pumices from the youngest eruptive sequence of Sete Cidades volcano, the Pepom P1-P17 deposits, the ages of which are poorly constrained but thought to be <5,000 y (Queiroz, 1997). 226Ra-230Th disequilibrium in a P1 glass separate indicates a maximum eruptive age of 4440 ±195 y. 14C ages of paleosols below P1 and P3 are older than those derived from 226Ra-230Th dating, at 7293 ±141 y cal BP and 7698 ± 172 y cal BP, respectively. We interpret the 14C ages as being erroneously old due to abundant volcanic degassing at the time of eruption. Similarly, but to a lesser extent, the 226Ra-230Th maximum eruptive age of glass separated from the P8 eruption is 2659 ±55 y, whereas the age of the paleosol sampled directly beneathP8 is older (3054 ±194 y BP). In contrast, paleosols sampled at multiple field localities from below the most recent eruptive deposit (P17) are within error of each other (476 ±56 cal y BP and 585 ±68 cal y BP), while 226Ra-230Th maximum eruptive ages in glass separates from two different P17 sampling sites are 762 ±14 y and 730 y ±15 y. This is consistent with the observation that Sete Cidades volcano is experiencing limited hydrothermal activity at the present time and likely had similar low levels of degassing just prior to the last eruption. The average eruptive recurrence interval for the P1-P17 deposits, based on 226Ra-230Th maximum eruptive ages from P1 and P8 and 14C ages from P17, is ~220 years. This recurrence interval is similar to the ~200 y eruptive recurrence interval at Furnas volcano and much shorter than the ~1200 y eruptive interval at Fogo volcano. This has important implications with respect to volcanic hazards and should be considered in any future volcanic hazard planning.

U-series disequilibria, Carbon-14, Cornu aspersum,↗

Design and Prototyping of an Ionization Profile Monitor for the SNS Accumulator Ring

An ionization profile monitor (IPM) has been designed for the Spallation Neutron Source (SNS) accumulator ring. Utilizing ionized electrons produced by beam-gas ionization, the SNS IPM uses a 120 kV bias potential to overcome beam space charge and accelerate electrons towards a movable particle detector. A 300 G magnetic field is used to confine the transverse electron motion, resulting in profile errors at the estimated 7% level. With a system bandwidth of 17.5 MHz. The SNS IPM is capable of measuring turn-by-turn beam profiles for a fully accumulated beam. This paper presents a description of the system and design.

Bartkoski, Dirk A↗

Assessing Collision Cross Section Calibration Strategies for Traveling Wave-Based Ion Mobility Separations in Structures for Lossless Ion Manipulations

The collision cross section (CCS) is an important property that aids in the structural characterization of molecules. Here, we investigated the CCS calibration accuracy with traveling waves ion mobility spectrometry (TWIMS) separations in structures for lossless ion manipulations (SLIM) using three sets of calibrants. A series of singly negatively-charged phospholipids and bile acids were calibrated in nitrogen buffer gas using two different TW waveform profiles (square and sine) and amplitudes (20 V0-p, 25 V0-p, and 30 V 0-p ). The calibration errors for the three calibrant sets Agilent tuning mixture and polyalanine, and one assembled in-house showed negligible differences using a sine-shaped TW waveform. Furthermore, calibration errors were all within 1-2 % of the DTIMS measurements, with lower errors for sine waveforms, presumably due to the lower average and maximum fields experienced by ions. Finally, ultrahigh resolution multi-pass (long path length) SLIM TWIMS demonstrated improved CCS calibration for phospholipid and bile acid isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics

Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. Here we show that existing force fields that place all non-Coulomb forces on the Drude core and none on the shell inadvertently couple the dipole to non-Coulombic forces. This introduces errors where interactions with neutral particles can erroneously induce atomic polarization, leading to spurious polarizations in the absence of an electric field, exacerbating violations of equipartition in the employed Carr–Parinello scheme. A suitable symmetrization of the interaction potential that correctly splits the force between the Drude core and shell can correct this shortcoming, improving the stability and numerical performance of Drude oscillator-based simulations. The symmetrization procedure is straightforward and only requires the rescaling of a few force field parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

ACCRETION OF SUPERSONIC WINDS ONTO BLACK HOLES IN 3D: STABILITY OF THE SHOCK CONE

Using numerical simulations we present the accretion of supersonic winds onto a rotating black hole in three dimensions. We study five representative directions of the wind with respect to the axis of rotation of the black hole and focus on the evolution and stability of the high-density shock cone that is formed during the process. We explore both the regime in which the shock cone is expected to be stable in order to confirm previous results obtained with two-dimensional simulations, and the regime in which the shock cone is expected to show a flip–flop (FF) type of instability. The methods used to attempt a triggering of the instability were (i) the accumulation of numerical errors and (ii) the explicit application of a perturbation on the velocity field after the shock cone was formed. The result is negative, that is, we did not find the FF instability within the parameter space we explored, including cases that are expected to be unstable.

79 ASTRONOMY AND ASTROPHYSICS↗

Using benchmarks for radiation testing of microprocessors and FPGAs

Performance benchmarks have been used over the years to compare different systems. These benchmarks can be useful for researchers trying to determine how changes to the technology, architecture, or compiler affect the system's performance. No such standard exists for systems deployed into high radiation environments, making it difficult to assess whether changes in the fabrication process, circuitry, architecture, or software affect reliability or radiation sensitivity. In this paper, we propose a benchmark suite for high-reliability systems that is designed for field-programmable gate arrays and microprocessors. As a result, we describe the development process and report neutron test data for the hardware and software benchmarks.

97 MATHEMATICS AND COMPUTING↗

An algorithm to estimate the object support in truncated images

Purpose: Truncation artifacts in CT occur if the object to be imaged extends past the scanner field of view (SFOV). These artifacts impede diagnosis and could possibly introduce errors in dose plans for radiation therapy. Several approaches exist for correcting truncation artifacts, but existing correction algorithms do not accurately recover the skin line (or support) of the patient, which is important in some dose planning methods. The purpose of this paper was to develop an iterative algorithm that recovers the support of the object. Methods: The authors assume that the truncated portion of the image is made up of soft tissue of uniform CT number and attempt to find a shape consistent with the measured data. Each known measurement in the sinogram is interpreted as an estimate of missing mass along a line. An initial estimate of the object support is generated by thresholding a reconstruction made using a previous truncation artifact correction algorithm (e.g., water cylinder extrapolation). This object support is iteratively deformed to reduce the inconsistency with the measured data. The missing data are estimated using this object support to complete the dataset. The method was tested on simulated and experimentally truncated CT data. Results: The proposed algorithm produces a better defined skin line than water cylinder extrapolation. On the experimental data, the RMS error of the skin line is reduced by about 60%. For moderately truncated images, some soft tissue contrast is retained near the SFOV. As the extent of truncation increases, the soft tissue contrast outside the SFOV becomes unusable although the skin line remains clearly defined, and in reformatted images it varies smoothly from slice to slice as expected. Conclusions: The support recovery algorithm provides a more accurate estimate of the patient outline than thresholded, basic water cylinder extrapolation, and may be preferred in some radiation therapy applications.

60 APPLIED LIFE SCIENCES↗

Evaluation of dynamic testing of full-scale wind turbine drivetrains with hardware-in-the-loop

Dynamometer testing of full-scale wind turbine drivetrains involves subjecting integrated components to extreme static loads, fatigue loads, or dynamic loads to replicate field conditions. This paper provides a detailed evaluation of the uncertainty and errors in applied loads and measured responses, and their magnitude relative to established repeatability bounds for a drivetrain subjected to static and dynamic loads on the 7.5 MW test bench at the Clemson University Wind Turbine Drivetrain Testing Facility. An ideal drivetrain simulation model is utilized to isolate the influence of load tracking errors on test article responses. It is shown that the test article response variations are mainly driven by run out and clearances inherent to the drivetrain. For the dynamic profiles, the load tracking errors are within acceptable limits. Furthermore, a frequency analysis is used to show that the test bench controller tracking performance is acceptable for profiles with frequency content up to 1.5 Hz.

17 WIND ENERGY↗

High-Spectral Resolution Lidar (HSRL) Instrument Handbook

High-spectral-resolution lidar (HSRL) systems provide vertical profiles of optical depth, backscatter cross-section, depolarization, and backscatter phase function. All HSRL measurements are calibrated by reference to molecular scattering, which is measured at each point in the lidar profile. Like the Raman lidar (RL), but unlike simple backscatter lidars such as the micropulse lidar (MPL), this enables the HSRL to measure backscatter cross-sections and optical depths without prior assumptions about the scattering properties of the atmosphere. The depolarization observations allow robust discrimination between ice and water clouds. Rigorous error estimates can be computed for all measurements. A very narrow angular field of view reduces multiple scattering contributions. The small field of view, coupled with a narrow optical bandwidth, nearly eliminates noise due to scattered sunlight. The laser transmitter is a diode-pumped, frequency-doubled Nd:YAG laser. Narrow-band, single-frequency operation is provided by injection seeding with a single-frequency, cw-diode-pumped diode laser. The main laser cavity is maintained in resonance with the seed laser by adjusting the cavity length to minimize the time between the Q-switch trigger and the emission of the laser pulse. The emission wavelength is tuned via temperature control of the seed laser crystal and is locked to line #1109 of the iodine absorption spectra. Locking is accomplished by minimizing the transmission through a 2-cm-long iodine absorption cell. Use of a high-repetition-rate laser and expansion of the transmitted beam through a 400-mm telescope reduces the transmitted energy density to eye-safe levels. It is possible to look directly into the output beam without hazard. The receiver and transmitter use the same afocal telescope, simplifying the maintenance of stable alignment of the transmitter and receiver although the angular FOV is only 100 μrad. The small FOV and the 4-kHz repetition rate also limit the near-field signal strength, making it possible to record continuous profiles that start at an altitude of ~100 m and extend to 30 km using photon counting detectors. The small FOV also suppresses multiple scattering contributions.

54 ENVIRONMENTAL SCIENCES↗

Magnetic Tuning of a Quasi-Periodic Elliptically Polarized Undulator

A 2.8 m long quasi-periodic APPLE II type (Advanced Planar Polarized Light Emitter II) undulator, is being commissioned at National Synchrotron Light Source II (NSLS-II). It will service the Electron SpectroMicroscopy (ESM) beamline in the framework of the NEXT (NSLS-II Experimental Tools) project [1]. It has been designated to provide high brilliance photon beams with variable polarization from VUV to soft X-Rays. Although this EPU (Elliptically Polarizing Undulator) was procured as a turn-key device from Kyma [2], the vendor was only responsible for the mechanical frame and the control system. Sorting and assembly of the magnet modules and the magnetic field tuning - Shimming and Magic Finger- were performed at the NSLS-II Magnetic Measurement Lab. In this report the field optimization techniques implemented in-house to correct the undesirable phasedependent errors and the final results of the magnetic tuning will be described together with the spectral performance of the device.

36 MATERIALS SCIENCE↗

Towards Practical Quantum Simulation for High Energy Physics (Final report for DE-SC0019452)

Quantum computing offers the potential of transformative improvements in our ability to simulate strongly interacting quantum systems. Each application area of quantum simulation requires careful study and new insights to determine the potential advantages of quantum computation. In particular, high energy physics and quantum field theory present specific challenges to existing approaches. In this project we studied quantum simulation in the light-front formulation of quantum field theory. In this formulation, quantum field theory more closely resembles other many-body quantum systems such as quantum chemistry, which are well studied from the perspective of quantum computation. We considered applications suitable for both near term and future error-corrected quantum computers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Uncertainty in Thermal Modeling of Spent Nuclear Fuel Casks

Uncertainty is a key metric in computational modeling that must be evaluated for results to have wide ranging applicability. A well characterized uncertainty range is ideal with clear error bars on results that can be presented to stakeholders. In the field of spent fuel cask modeling, this ideal has been historically difficult to achieve in practice because of the computationally intensive nature of the models used and the difficulty assigning reasonable uncertainties to quantities in as-built systems. The work in this report has been conducted to evaluate the overall state of uncertainty and sensitivity in spent fuel cask models and develop methodologies for evaluating these uncertainties. These methodologies must be practical for engineering applications. They should not require excessive computational resources or calendar time to achieve results. In engineering, the model must be on a scale such that it can be changed and adapted throughout a project as new information is discovered and project goals evolve. This report covers three major modeling task areas that provide an overview of the types of sensitivity and uncertainty present in a spent fuel storage and transportation system. Section 3 discusses sensitivity and uncertainty analysis in the effective thermal conductivity model for the fuel region and applies these results to a single assembly model. Section 4 shows sensitivity analysis of a full cask model in the TN-32B and Section 5 demonstrates the overall uncertainty workflow using Coolant Boiling in Rod Arrays – Spent Fuel Storage and STAR-CCM+ developed from the sensitivity work in the preceding sections.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A new approach for measuring the carbon and oxygen content of atmospherically relevant compounds and mixtures

Abstract. Due to its complexity, gas- and particle-phase organic carbon in the atmosphere is often classified by its bulk physicochemical properties. However, there is a dearth of robust, moderate-cost approaches to measure the bulk chemical composition of organic carbon in the atmosphere. This is particularly true for the degree of oxygenation, which critically affects the properties and impacts of organic carbon but for which routine measurement approaches are lacking. This gap has limited the understanding of a wide range of atmospheric components, including particulate matter, the mass of which is monitored worldwide due to its health and environmental effects but the chemical characterization of which requires relatively high capital costs and complex operation by highly trained technical personnel. In this work, we demonstrate a new approach to estimate the mass of carbon and oxygen in analytes and mixtures that relies only on robust, moderate-cost detectors designed for use with gas chromatography. Organic compounds entering a flame ionization detector were found to be converted with approximately complete efficiency to CO2, which was analyzed downstream using an infrared detector to measure the mass of carbon analyzed. The ratio of the flame ionization detector (FID) signal generated to CO2 formed (FID∕CO2) was shown to be strongly correlated (R2=0.89) to the oxygen-to-carbon ratio (O∕C) of the analyte. Furthermore, simple mixtures of analytes behaved as the weighted average of their components, indicating that this correlation extends to mixtures. These properties were also observed to correlate well with the sensitivity of the FID estimated by structure activity relationships (quantified as the relative effective carbon number). The relationships between measured FID∕CO2, analyte O∕C, and FID sensitivity allow the estimation of one property from another with <15 % error for mixtures and <20 % error for most individual analytes. The approach opens the possibility of field-deployable, autonomous measurement of the carbon and oxygen content of particulate matter using time-tested, low-maintenance detectors, though such an application would require some additional testing on complex mixtures. With some instrumental modifications, similar measurements on gas-phase species may be feasible. Moreover, the potential expansion to additional gas chromatography detectors may provide concurrent measurement of other elements (e.g., sulfur, nitrogen).

42 ENGINEERING↗

hsrl (01)

High-spectral-resolution lidar (HSRL) systems collect data about clouds and aerosols. These systems provide vertical profiles of optical depth, backscatter cross-section, depolarization, and backscatter phase function. All HSRL measurements are absolutely calibrated by reference to molecular scattering, which is measured at each point in the lidar profile. Like the Raman lidar, but unlike simple backscatter lidars such as the micropulse lidar, the HSRL can measure backscatter cross-sections and optical depths without prior assumptions about the scattering properties of the atmosphere. The depolarization observations also allow robust discrimination between ice and water clouds. In addition, rigorous error estimates can be computed for all measurements. A very narrow, angular field of view reduces multiple scattering contributions. The small field of view, coupled with a narrow optical bandwidth, nearly eliminates noise due to scattered sunlight. ARM operates two HSRL systems, one at the Barrow, North Slope of Alaska (NSA) site and the other in the second ARM Mobile Facility (AMF2), which is deployed at various locations on field campaigns.

54 ENVIRONMENTAL SCIENCES↗

Synchronous Meteorological Satellite spin testing

The end-to-end spin tests conducted on the Synchronous Meteorological Satellite are described in detail. It is noted that the objective of these tests was to demonstrate that the satellite performed its intended functions under spinning conditions and that all satellite functions were tested except for solar-panel illumination, pyrotechnic-device operation, VISSR infrared operation, and auxiliary propulsion-system operation. Tests discussed include antenna pointing, S-band and UHF equivalent isotropic radiated power, output-power ripple, bit error rate, synchronous electromagnetic interference, earth width measurement, and satellite magnetic-field measurement. The purpose, technique, salient results, and problems of each test are outlined.

Mcbrady, D. J.↗