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At least 919 records · Page 51

TopoSZ: Preserving Topology in Error-Bounded Lossy Compression

Existing error-bounded lossy compression techniques control the pointwise error during compression to guarantee the integrity of the decompressed data. However, they typically do not explicitly preserve the topological features in data. When performing post hoc analysis with decompressed data using topological methods, preserving topology in the compression process to obtain topologically consistent and correct scientific insights is desirable. In this paper, we introduce TopoSZ, an error-bounded lossy compression method that preserves the topological features in 2D and 3D scalar fields. Specifically, we aim to preserve the types and locations of local extrema as well as the level set relations among critical points captured by contour trees in the decompressed data. The main idea is to derive topological constraints from contour-tree-induced segmentation from the data domain, and incorporate such constraints with a customized error-controlled quantization strategy from the SZ compressor (version 1.4). In conclusion, our method allows users to control the pointwise error and the loss of topological features during the compression process with a global error bound and a persistence threshold.

97 MATHEMATICS AND COMPUTING↗

SU-F-T-434: Development of a Fan-Beam Optical Scanner Using CMOS Array for Small Field Dosimetry

Purpose: To design and construct a second generation optical computed tomography (OCT) system using a fan-beam with a CMOS array detector for the 3D dosimetry with polymer gel and radiochromic solid dosimeters. The system was specifically designed for the small field dosimetry. Methods: The optical scanner used a fan-beam laser, which was produced from a collimated red laser beam (λ=620 nm) with a 15-degree laser-line generating lens. The fan-beam was sent through an index-matching bath which holds the sample stage and a sample. The emerging laser light was detected with a 2.54 cm-long CMOS array detector (512 elements). The sample stage rotated through the full 360 degree projection angles at 0.9-degree increments. Each projection was normalized to the unirradiated sample at the projection angle to correct for imperfections in the dosimeter. A larger sample could be scanned by using a motorized mirror and linearly translating the CMOS detector. The height of the sample stage was varied for a full 3D scanning. The image acquisition and motor motion was controlled by a computer. The 3D image reconstruction was accomplished by a fan-beam reconstruction algorithm. All the software was developed inhouse with MATLAB. Results: The scanner was used on both PRESAGE and PAGAT gel dosimeters. Irreconcilable refraction errors were seen with PAGAT because the fan beam laser line refracted away from the detector when the field was highly varying in 3D. With PRESAGE, this type of error was not seen. Conclusion: We could acquire tomographic images of dose distributions by the new OCT system with both polymer gel and radiochromic solid dosimeters. Preliminary results showed that the system was more suited for radiochromic solid dosimeters since the radiochromic dosimeters exhibited minimal refraction and scattering errors. We are currently working on improving the image quality by thorough characterization of the OCT system.

60 APPLIED LIFE SCIENCES↗

SU-D-201-01: A Multi-Institutional Study Quantifying the Impact of Simulated Linear Accelerator VMAT Errors for Nasopharynx

Purpose: To quantify the impact of differing magnitudes of simulated linear accelerator errors on the dose to the target volume and organs at risk for nasopharynx VMAT. Methods: Ten nasopharynx cancer patients were retrospectively replanned twice with one full arc VMAT by two institutions. Treatment uncertainties (gantry angle and collimator in degrees, MLC field size and MLC shifts in mm) were introduced into these plans at increments of 5,2,1,−1,−2 and −5. This was completed using an in-house Python script within Pinnacle3 and analysed using 3DVH and MatLab. The mean and maximum dose were calculated for the Planning Target Volume (PTV1), parotids, brainstem, and spinal cord and then compared to the original baseline plan. The D1cc was also calculated for the spinal cord and brainstem. Patient average results were compared across institutions. Results: Introduced gantry angle errors had the smallest effect of dose, no tolerances were exceeded for one institution, and the second institutions VMAT plans were only exceeded for gantry angle of ±5° affecting different sided parotids by 14–18%. PTV1, brainstem and spinal cord tolerances were exceeded for collimator angles of ±5 degrees, MLC shifts and MLC field sizes of ±1 and beyond, at the first institution. At the second institution, sensitivity to errors was marginally higher for some errors including the collimator error producing doses exceeding tolerances above ±2 degrees, and marginally lower with tolerances exceeded above MLC shifts of ±2. The largest differences occur with MLC field sizes, with both institutions reporting exceeded tolerances, for all introduced errors (±1 and beyond). Conclusion: The plan robustness for VMAT nasopharynx plans has been demonstrated. Gantry errors have the least impact on patient doses, however MLC field sizes exceed tolerances even with relatively low introduced errors and also produce the largest errors. This was consistent across both departments. The authors acknowledge funding support from the NSW Cancer Council.

60 APPLIED LIFE SCIENCES↗

Improve earthquake hypocenter using adaptive simulated annealing inversion in regional tectonic, volcano tectonic, and geothermal observation

Observation of earthquakes is routinely used widely in tectonic activity observation, and also in local scale such as volcano tectonic and geothermal activity observation. It is necessary for determining the location of precise hypocenter which the process involves finding a hypocenter location that has minimum error between the observed and the calculated travel times. When solving this nonlinear inverse problem, simulated annealing inversion method can be applied to such global optimization problems, which the convergence of its solution is independent of the initial model. In this study, we developed own program codeby applying adaptive simulated annealing inversion in Matlab environment. We applied this method to determine earthquake hypocenter using several data cases which are regional tectonic, volcano tectonic, and geothermal field. The travel times were calculated using ray tracing shooting method. We then compared its results with the results using Geiger’s method to analyze its reliability. Our results show hypocenter location has smaller RMS error compared to the Geiger’s result that can be statistically associated with better solution. The hypocenter of earthquakes also well correlated with geological structure in the study area. Werecommend using adaptive simulated annealing inversion to relocate hypocenter location in purpose to get precise and accurate earthquake location.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Highly tunable compact polarization rotator based on silicon on insulator platform

A novel design of an ultra-compact polarization rotator (PR) based on silicon on insulator platform infiltrated with liquid crystal is reported and studied. The anisotropic property of the liquid crystal material leads to a high modal hybridness, which improves the power exchange between the two orthogonal polarized modes. Therefore, tunable and high polarization conversion can be achieved over a short propagation distance. The proposed PR is analyzed by using full-vectorial finite-difference method and full-vectorial finite-difference beam propagation method. At an operating wavelength of 1.55 μm, the PR has a compact device length of 5.4 μm with 14 dB extinction ratio (ER) and 0.15 dB insertion loss. Moreover, the suggested PR offers a relatively broad bandwidth of (1340–1685) nm with an overall ER better than 10 dB. Further, the polarization conversion ratio can be tuned by controlling the rotation angle of the nematic liquid crystal molecules via an external electric field. Furthermore, the fabrication tolerance study shows that the reported PR has high robustness to the fabrication errors.

36 MATERIALS SCIENCE↗

High-Accuracy Mesh-Free Quadrature for Trimmed Parametric Surfaces and Volumes

This work presents a high-accuracy, mesh-free, generalized Stokes theorem-based numerical quadrature scheme for integrating functions over trimmed parametric surfaces and volumes. The algorithm relies on two fundamental steps: (1) We iteratively reduce the dimensionality of integration using the generalized Stokes theorem to line integrals over trimming curves, and (2) we employ numerical antidifferentiation in the generalized Stokes theorem using high-order quadrature rules. Additionally, the scheme achieves exponential convergence up to trimming curve approximation error and has applications to computation of geometric moments, immersogeometric analysis, conservative field transfer between high-order curvilinear meshes, and initialization of multi-material simulations. We compare the quadrature scheme to commonly-used quadrature schemes in the literature and show that our scheme is much more efficient in terms of number of quadrature points used. We provide an open-source implementation of the scheme in MATLAB as part of QuaHOG, a software package for Quadrature of High-Order Geometries.

97 MATHEMATICS AND COMPUTING↗

Three-dimensional traction microscopy accounting for cell-induced matrix degradation

Tractions exerted by cells on the extracellular matrix (ECM) are critical in many important physiological and pathological processes such as embryonic morphogenesis, wound healing, and cancer metastasis. Three-dimensional Traction Microscopy (3DTM) is a tool to quantify cellular tractions by first measuring the displacement field in the ECM in response to these tractions, and then using this measurement to infer tractions. Most applications of 3DTM have assumed that the ECM has spatially-uniform mechanical properties, but cells secrete enzymes that can locally degrade the ECM. In this work, a novel computational method is developed to quantify both cellular tractions and ECM degradation. In particular, the ECM is modeled as a hyperelastic, Neo-Hookean solid, whose material parameters are corrupted by a single degradation parameter. The feasibility of determining both the traction and the degradation parameter is first demonstrated by showing the existence and uniqueness of the solution. An inverse problem is then formulated to determine the nodal values of the traction vector and the degradation parameter, with the objective of minimizing the difference between a predicted and measured displacement field, under the constraint that the predicted displacement field satisfies the equation of equilibrium. The inverse problem is solved by means of a gradient-based optimization approach, and the gradient is computed efficiently using appropriately derived adjoint fields. The computational method is validated in-silico using a geometrically realistic neuronal cell model and synthetic traction and degradation fields. It is found that the method accurately recovers both the traction and degradation fields. Moreover, it is found that neglecting ECM degradation can yield significant errors in traction measurements. Finally, our method can extend the range of context where tractions can be appropriately measured.

42 ENGINEERING↗

Assessment of the hydromechanical higher-order MPM for the simulation of geotechnical problems

The Material Point Method (MPM) has been increasingly used to simulate large strain deformations. Linear interpolation functions are commonly used to perform the spatial integration. It is well-known that the discontinuities in the interpolation function derivatives induce shock-like artifacts known as ‘cell-crossing’ error. These errors compound with volumetric locking errors when used with hydromechanical formulations for porous media, where different velocity fields are used for each phase. The capabilities of higher-order MPM frameworks have not been explored for real-scale geotechnical problems. As such, this paper aims to assess, validate, and further discuss a higher-order B-spline MPM (BS-MPM) framework. First, the BS-MPM framework is verified against the large-strain oedometer consolidation problem. Second, the framework is validated against a real-scale slope failure experiment triggered by pore water pressure recharge. Landslide features that are captured using the higher-order framework are specifically highlighted, and results (e.g., pore water pressure and deformation) are validated with field measurements. A generally convergent numerical solution is observed when using cubic interpolation functions. Third, a footing penetration problem is simulated using the multi-patch BS-MPM. Trends are examined with respect to penetration velocity and variation in hydraulic conductivity. The BS-MPM framework ultimately presents a stabilized numerical solution that captures plausible hydromechanical interaction trends important in geotechnical engineering applications.

36 MATERIALS SCIENCE↗

A perspective on single-crystal layered oxide cathodes for lithium-ion batteries

As the demand for lithium-ion batteries grows exponentially to feed the nascent electric-vehicle and grid-storage markets, the need for higher energy density and longer cycle life becomes more apparent. Increasing the nickel content in the layered-oxide cathodes has been a dominant strategy to increase energy density, but this has exacerbated the surface reactivity concerns. Furthermore, the high states of charge associated with increased capacity lead to cracking of the polycrystalline cathode particles, which exposes fresh surfaces and accelerates capacity fade. Single-crystal cathode particles with low susceptibility to cracking have recently taken on intense interest due to their remarkable cyclability. Many different approaches to single-crystal synthesis have been explored, but there has been no systematic analysis of the different techniques to date. Additionally, many reports have taken on a trial-and-error approach, ignoring well established literature on grain growth outside the battery field. This perspective reviews the literature on single-crystal cathode synthesis through the lens of classic grain growth theories, providing insight and hopefully accelerating the adoption of the promising single-crystal cathode morphology.

25 ENERGY STORAGE↗

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↗

A numerical and experimental study on the nonlinear evolution of long-crested irregular waves

The spatial evolution of nonlinear long-crested irregular waves characterized by the JONSWAP spectrum is studied numerically using a nonlinear wave model based on a pseudospectral (PS) method and the modified nonlinear Schroedinger (MNLS) equation. In addition, new laboratory experiments with two different spectral bandwidths are carried out and a number of wave probe measurements are made to validate these two wave models. Strongly nonlinear wave groups are observed experimentally and their propagation and interaction are studied in detail. For the comparison with experimental measurements, the two models need to be initialized with care and the initialization procedures are described. The MNLS equation is found to approximate reasonably well for the wave fields with a relatively smaller Benjamin-Feir index, but the phase error increases as the propagation distance increases. The PS model with different orders of nonlinear approximation is solved numerically, and it is shown that the fifth-order model agrees well with our measurements prior to wave breaking for both spectral bandwidths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

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↗