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Multienergy CT acquisition and reconstruction with a stepped tube potential scan

Purpose: Based on an energy-dependent property of matter, one may obtain a pseudomonochromatic attenuation map, a material composition image, an electron-density distribution, and an atomic number image using a dual- or multienergy computed tomography (CT) scan. Dual- and multienergy CT scans broaden the potential of x-ray CT imaging. The development of such systems is very useful in both medical and industrial investigations. In this paper, the authors propose a new dual- and multienergy CT system design (segmental multienergy CT, SegMECT) using an innovative scanning scheme that is conveniently implemented on a conventional single-energy CT system. The two-step-energy dual-energy CT can be regarded as a special case of SegMECT. A special reconstruction method is proposed to support SegMECT. Methods: In their SegMECT, a circular trajectory in a CT scan is angularly divided into several arcs. The x-ray source is set to a different tube voltage for each arc of the trajectory. Thus, the authors only need to make a few step changes to the x-ray energy during the scan to complete a multienergy data acquisition. With such a data set, the image reconstruction might suffer from severe limited-angle artifacts if using conventional reconstruction methods. To solve the problem, they present a new prior-image-based reconstruction technique using a total variance norm of a quotient image constraint. On the one hand, the prior extracts structural information from all of the projection data. On the other hand, the effect from a possibly imprecise intensity level of the prior can be mitigated by minimizing the total variance of a quotient image. Results: The authors present a new scheme for a SegMECT configuration and establish a reconstruction method for such a system. Both numerical simulation and a practical phantom experiment are conducted to validate the proposed reconstruction method and the effectiveness of the system design. The results demonstrate that the proposed SegMECT can provide both attenuation images and material decomposition images of reasonable image quality. Compared to existing methods, the new system configuration demonstrates advantages in simplicity of implementation, system cost, and dose control. Conclusions: This proposed SegMECT imaging approach has great potential for practical applications. It can be readily realized on a conventional CT system.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Cementitious Grouts for ILW Encapsulation - Hydration and Continuity of Supply within the UK - 16184

In the UK the preferred route to disposal for the majority of intermediate level nuclear waste (ILW) streams is encapsulation within a cementitious matrix, accounting for 83% of waste conditioned to date (NDA, 2013). The method is well-defined and produces a waste package that is both chemically and physically stable, providing a multi-layered barrier to the release of the waste species contained within. Due to the process of treatment, facilitated via remote operation, it is necessary for the grouting matrices to meet strict performance limits in terms of their flow, setting time and avoidance of the formation of bleed water or segregation. To this end, the limits on composition of the anhydrous materials (a mixture of ordinary Portland cement [OPC] and blast furnace slag [BFS]) are tight to ensure conformity. Whilst these limits on composition are well understood, their impact upon grout hydration, and hence performance, is poorly defined. This study investigates the effects of modifying the physical and chemical composition of both the OPC and the BFS components of the matrix in order to identify the sensitivity or otherwise of the system to ensure that a continuity of supply is maintained. A number of techniques, scanning electron microscopy - image analysis (SEM-IA), chemical shrinkage (measured via dilatometry), isothermal conduction calorimetry (ICC), thermogravimetric analysis (TGA) and X-ray diffraction (XRD), have been applied to assess the rate and degree of hydration (DoH) of a range of grouts prepared with OPC and BFS with a range of chemical and physical compositions. This has been coupled with subsequent engineering performance testing, with additional analysis to understand the impact of a fire scenario within a storage or disposal facility, to provide an indication towards the resilience of the waste packages to a potential catastrophic event. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

Abstract This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases ofd-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across the transition metals for two leading MLFF models: a kernel-based atomic cluster expansion method implemented using sparse Gaussian processes (FLARE), and an equivariant message-passing neural network (NequIP). Early transition metals present higher relative errors and are more difficult to learn relative to late platinum- and coinage-group elements, and this trend persists across model architectures. Trends in complexity of interatomic interactions for different metals are revealed via comparison of the performance of representations with different many-body order and angular resolution. Using arguments based on perturbation theory on the occupied and unoccupieddstates near the Fermi level, we determine that the large, sharpddensity of states both above and below the Fermi level in early transition metals leads to a more complex, harder-to-learn potential energy surface for these metals. Increasing the fictitious electronic temperature (smearing) modifies the angular sensitivity of forces and makes the early transition metal forces easier to learn. This work illustrates challenges in capturing intricate properties of metallic bonding with current leading MLFFs and provides a reference data set for transition metals, aimed at benchmarking the accuracy and improving the development of emerging machine-learned approximations.

Chemistry↗

Generative adversarial networks for scintillation signal simulation in EXO-200

Generative Adversarial Networks trained on samples of simulated or actual events have been proposed as a way of generating large simulated datasets at a reduced computational cost. In this work, a novel approach to perform the simulation of photodetector signals from the time projection chamber of the EXO-200 experiment is demonstrated. The method is based on a Wasserstein Generative Adversarial Network — a deep learning technique allowing for implicit non-parametric estimation of the population distribution for a given set of objects. Our network is trained on real calibration data using raw scintillation waveforms as input. We find that it is able to produce high-quality simulated waveforms an order of magnitude faster than the traditional simulation approach and, importantly, generalize from the training sample and discern salient high-level features of the data. In particular, the network correctly deduces position dependency of scintillation light response in the detector and correctly recognizes dead photodetector channels. Furthermore, the network output is then integrated into the EXO-200 analysis framework to show that the standard EXO-200 reconstruction routine processes the simulated waveforms to produce energy distributions comparable to that of real waveforms. Finally, the remaining discrepancies and potential ways to improve the approach further are highlighted.

47 OTHER INSTRUMENTATION↗

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Residential Building Energy Efficiency Field Studies: Low-Rise Multifamily

In recent years, the U.S. Department of Energy (DOE) has conducted a series of research studies to validate energy efficient building technologies in the field. Much of the work has focused on single-family construction, and some has also addressed commercial energy codes. The work detailed in this DOE-funded study (EE0007616) focuses on low-rise multifamily buildings (three stories or fewer above grade) in various regions of the United States, and reports on how state-level building codes are being implemented, both in terms of observed characteristics and also in terms of estimated energy impacts. Nearly 100 buildings across four states—Illinois, Minnesota, Oregon, and Washington—were sampled, which represent a range of climate types from mild temperature to very cold continental. Both common entry and outdoor entry buildings were included, and a parallel research project evaluated envelope air tightness and current still-evolving air tightness testing methods. Finally, a set of structured interviews of building designers and other relevant professionals was carried to out to gain more insight into this market. To the greatest extent possible, the methodology developed under the project for low-rise multifamily buildings mirrored the approach established by Pacific Northwest National Laboratory (PNNL) for single-family residential buildings (https://www.energy.gov/eere/buildings/downloads/residential-building-energy-code-field-study). This included the general approach to sampling, recruitment, and data collection, as well as data analysis and presentation. The range of permitting dates for the sites encompassed two energy code cycles in most regions. All states in the study had adopted a variation of the International Energy Conservation Code (IECC) for the structure of their state code. The low-rise multifamily occupancy presents a hybrid building type: most of the building’s conditioned floor area was covered by the residential chapter of the code while portions of the building (such as corridors and common spaces) fell under the commercial code chapter. The key items assessed in this work were: Building Shell—exterior wall insulation, ceiling insulation, foundation insulation, windows. Common Areas—HVAC and lighting. Living Units—lighting, ventilation. A few items were not assessed in detail, given their relative paucity in this occupancy type; these included duct leakage, pipe insulation, and hot water circulation controls. Building characteristics were collected via a combination of architectural, mechanical, electrical, and plumbing plan reviews and field inspections, and entered into a spreadsheet-based tool that was later queried to build a database. Data went through quality control both upon arrival and via a later semi-automated review and assurance process. Most of the data are presented graphically so that the reader can quickly assess compliance with the applicable energy codes (both by state and by code year). As a final step, EnergyPlus™ simulations were created for all buildings in the study to estimate both the as-found energy use intensity (EUI) and the energy and CO 2 that could be saved if features that were found to not meet code minimums were brought up to code. The savings estimates were tabulated for each of the four states in the study. The research team found that the single-family approach was largely applicable to low-rise multifamily buildings. This applies to both the data collection and the prototype EUI analysis. Most of the occupied space is living units and falls under residential energy codes, and many characteristics use similar envelope construction and relatively straightforward mechanical systems and lighting. One of the most challenging aspects of this work was to build an effective spreadsheet-based data collection instrument that could allow efficient collection of both building plan and field data. The research team is of the view that other methods could be equally effective if the work is done carefully with diligent quality control. The primary findings for the work center around the thermal envelope and mechanical systems and lighting at the sites: For thermal envelope components, the majority of buildings met or were better than the prescriptive code.This suggests that building designers and builders are aware of code requirements. In some cases, surveyed buildings were designed to qualify for energy efficiency certification programs. These buildings made up at least 20% of sampled buildings in each state. Almost all buildings met mechanical system efficiency requirements (for both living units and common areas). In some cases, sites employed systems that were considerably more efficient than required by the applicable energy code. Dwelling units had a majority of high-efficacy lighting, often in excess of the state’s residential code requirements. While high-efficacy fixtures were also typical in common areas (corridors and stairwells), lighting power densities (LPDs) in these areas were sometimes higher than levels dictated by the applicable part of the state commercial energy code. The simulation models run on a series of low-rise multifamily prototypes, informed by a composite of the field data collected, calculated annual EUIs of between 20 and 50 kBtu/ft2-yr, with the range representing the effects of both building characteristics and building location (climate zone). A detailed process (based on simulations of prototype buildings) was used to estimate the amount of avoided energy use that would occur if 100% adherence to energy codes were attained. The results indicated modest savings are attainable for items such as window thermal performance and common area lighting. The result is overall only a modest potential for additional energy savings, averaging about 10% of EUI.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

SU-E-T-586: Optimal Determination of Tolerance Level for Radiation Dose Delivery Verification in An in Vivo Dosimetry System

Purpose: To statistically determine the optimal tolerance level in the verification of delivery dose compared to the planned dose in an in vivo dosimetry system in radiotherapy. Methods: The LANDAUER MicroSTARii dosimetry system with screened nanoDots (optically stimulated luminescence dosimeters) was used for in vivo dose measurements. Ideally, the measured dose should match with the planned dose and falls within a normal distribution. Any deviation from the normal distribution may be redeemed as a mismatch, therefore a potential sign of the dose misadministration. Randomly mis-positioned nanoDots can yield a continuum background distribution. A percentage difference of the measured dose to its corresponding planned dose (ΔD) can be used to analyze combined data sets for different patients. A model of a Gaussian plus a flat function was used to fit the ΔD distribution. Results: Total 434 nanoDot measurements for breast cancer patients were collected across a period of three months. The fit yields a Gaussian mean of 2.9% and a standard deviation (SD) of 5.3%. The observed shift of the mean from zero is attributed to the machine output bias and calibration of the dosimetry system. A pass interval of −2SD to +2SD was applied and a mismatch background was estimated to be 4.8%. With such a tolerance level, one can expect that 99.99% of patients should pass the verification and at most 0.011% might have a potential dose misadministration that may not be detected after 3 times of repeated measurements. After implementation, a number of new start breast cancer patients were monitored and the measured pass rate is consistent with the model prediction. Conclusion: It is feasible to implement an optimal tolerance level in order to maintain a low limit of potential dose misadministration while still to keep a relatively high pass rate in radiotherapy delivery verification.

61 RADIATION PROTECTION AND DOSIMETRY↗

Nontargeted virus sequence discovery pipeline and virus clustering for metagenomic data

The analysis of large microbiome data sets holds great promise for the delineation of the biological and metabolic functioning of living organisms and their role in the environment. In the midst of this genomic puzzle, viruses, especially those that infect microbial communities, represent a major reservoir of genetic diversity with great impact on biogeochemical cycles and organismal health. Overcoming the limitations associated with virus detection directly from microbiomes can provide key insights into how ecosystem dynamics are modulated. Here, we present a computational protocol for accurate detection and grouping of viral sequences from microbiome samples. Our approach relies on an expanded and curated set of viral protein families used as bait to identify viral sequences directly from metagenomic assemblies. This protocol describes how to use the viral protein families catalog (~7 h) and recommended filters for the detection of viral contigs in metagenomic samples (~6 h), and it describes the specific parameters for a nucleotide-sequence-identity-based method of organizing the viral sequences into quasi-species taxonomic-level groups (~10 min).

Paez-Espino, David↗

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach is found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exact and efficient hybrid Monte Carlo algorithm for accelerated Bayesian inference of gene expression models from snapshots of single-cell transcripts

Single cells exhibit a significant amount of variability in transcript levels, which arises from slow, stochastic transitions between gene expression states. Elucidating the nature of these states and understanding how transition rates are affected by different regulatory mechanisms require state-of-the-art methods to infer underlying models of gene expression from single cell data. A Bayesian approach to statistical inference is the most suitable method for model selection and uncertainty quantification of kinetic parameters using small data sets. However, this approach is impractical because current algorithms are too slow to handle typical models of gene expression. To solve this problem, we first show that time-dependent mRNA distributions of discrete-state models of gene expression are dynamic Poisson mixtures, whose mixing kernels are characterized by a piecewise deterministic Markov process. Here, we combined this analytical result with a kinetic Monte Carlo algorithm to create a hybrid numerical method that accelerates the calculation of time-dependent mRNA distributions by 1000-fold compared to current methods. We then integrated the hybrid algorithm into an existing Monte Carlo sampler to estimate the Bayesian posterior distribution of many different, competing models in a reasonable amount of time. We demonstrate that kinetic parameters can be reasonably constrained for modestly sampled data sets if the model is known a priori. If there are many competing models, Bayesian evidence can rigorously quantify the likelihood of a model relative to other models from the data. We demonstrate that Bayesian evidence selects the true model and outperforms approximate metrics typically used for model selection.

59 BASIC BIOLOGICAL SCIENCES↗

Size Effect of Local Current-Voltage Characteristics of MX 2 Nanoflakes: Local Density of States Reconstruction from Scanning Tunneling Microscopy Experiments

Local current-voltage characteristics for low-dimensional transition-metal dichalcogenides (LDTMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments, are of fundamental interest and can be useful for advanced applications. Most of the existing models either have limited applicability for complex-shaped LDTMDs (e.g., those based on the Simmons approach) or require solving of an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on the Tersoff approach). Using a serial expansion of the Tersoff formulas, we propose a flexible method to reconstruct the LDOS from local current-voltage characteristics measured in STM experiments. We establish a set of key physical parameters, which characterize the tunneling current of a STM-probe–sample contact and the sample LDOS expanded in Gaussian functions. Using a direct variational method coupled with probabilistic analysis, we determine these parameters from the STM experiments for MoS2 nanoflakes with different numbers of layers. The main result is the reconstruction of the LDOS in a relatively wide energy range around the Fermi level, which allows us to gain insight into the local band structure of LDTMDs. The reconstructed LDOS reveal pronounced size effects for the single-layer, two-layer, and three-layer MoS 2 nanoflakes, which we relate to the low dimensionality and strong bending or corrugation of the nanoflakes. We hope that the proposed elaboration of the Tersoff approach, allowing LDOS reconstruction, will be of critical interest for the quantitative description of STM experiments and also of use to better understand the microscopic physical aspects of the surface, strain, and bending contributions to the LDTMDs’ electronic properties.

42 ENGINEERING↗

A Heuristic Approach to Value-Driven Evaluation of Visualizations

Recently, an approach for determining the value of a visualization was proposed, one moving beyond simple measurements of task accuracy and speed. The value equation contains components for the time savings a visualization provides, the insights and insightful questions it spurs, the overall essence of the data it conveys, and the confidence about the data and its domain it inspires. This articulation of value is purely descriptive, however, providing no actionable method of assessing a visualization's value. In this work, we create a heuristic-based evaluation methodology to accompany the value equation for assessing interactive visualizations. We refer to the methodology colloquially as ICE-T, based on an anagram of the four value components. Our approach breaks the four components down into guidelines, each of which is made up of a small set of low-level heuristics. Evaluators who have knowledge of visualization design principles then assess the visualization with respect to the heuristics. We conducted an initial trial of the methodology on three interactive visualizations of the same data set, each evaluated by 15 visualization experts. As a result, we found that the methodology showed promise, obtaining consistent ratings across the three visualizations and mirroring judgments of the utility of the visualizations by instructors of the course in which they were developed.

97 MATHEMATICS AND COMPUTING↗

Theoretical and Experimental Studies in Accelerator Physics

This report describes research supported by the US Dept. of Energy Office of High Energy Physics (OHEP), performed by the UCLA Particle Beam Physics Laboratory (PBPL). The UCLA PBPL has, over the last two decades-plus, played a critical role in the development of advanced accelerators, fundamental beam physics, and new applications enabled by these thrusts, such as new types of accelerator-based light sources. As the PBPL mission is broad it is natural that it has been grown within the context of the accelerator science and technology stewardship of the OHEP. Indeed, steady OHEP support for the program has always been central to the success of the PBPL; it has provided stability, and above all has set the over-arching themes for our research directions, which have producing over 500 publications (>120 in high level journals). While other agency support has grown notably in recent years, permitting more vigorous pursuit of the program, it is transient by comparison. Beyond permitting program growth in a time of flat OHEP budgets, the influence of other agency missions is found in push to adapt advanced accelerator methods to applications, in light of the success the field has had in proof-of-principle experiments supported first by the DoE OHEP. This three-pronged PBPL program — advanced accelerators, fundamental beam physics and technology, and revolutionary applications — has produced a generation of students that have had a profound affect on the US accelerator physics community. PBPL graduates, numbering 28 in total, form a significant population group in the accelerator community, playing key roles as university faculty, scientific leaders in national labs (two have been named Panofsky Fellows at SLAC), and vigorous proponents of industrial application of accelerators. Indeed, the development of advanced RF, optical and magnet technology at the PBPL has led directly to the spin-off company, RadiaBeam Technologies, now a leading industrial accelerator firm. We note also that PBPL graduates remain as close elaborators for the program after leaving UCLA. The UCLA PBPL program is a foremost developer of on-campus facilities, such as the Neptune and Pegasus Laboratories, providing a uniquely strong environment for student-based research. In addition, the PBPL is a strong user of off-campus national lab facilities, such as SLAC FACET and NLCTA, and the BNL ATF. UCLA has also vigorously participated in the development of these facilities. The dual emphases on off- and on-campus opportunities permit the PBPL to address in an agile way a wide selection of cutting-edge research topics. The topics embraced by this proposal illustrate this program aspect well. These include: GV/m dielectric wakefield acceleration/coherent Cerenkov radiation experiments at FACET (E-201) and the ATF; synergistic laser-excited dielectric accelerator and light source development; plasma wakefield (PWFA) experiments on “Trojan horse” ionization injection (FACET E-210), quasi-nonlinear PWFA at BNL and the production at Neptune high transformer ratio plasma wakes; the inauguration of a new type of RF photoinjector termed “hybrid” at UCLA, and application to PWFA; space-charge dominated beam and cathode/near cathode physics; the study of advanced IFEL systems, for very high energy gain and utilization of novel OAM modes; the physcis of inverse Compton scattering (ICS), with applications to e+ production and γγ colliders; electron diffraction; and advanced beam diagnostics using coherent imaging techniques. These subjects are addressed under the leadership of PBPL director Prof. James Rosenzweig in Task A, and Prof. Pietro Musumeci in Task J, which was initiated following his OHEP Outstanding Junior Investigator award.

43 PARTICLE ACCELERATORS↗

Application of Proliferation Resistance Optimization (PRO-X) Methodology to a Generic Research Reactor

The Proliferation Resistance Optimization Program (PRO-X) has been established by the NNSA to provide a framework for evaluating and integrating proliferation resistance into nuclear reactor system (core, fuel, and auxiliary facilities) designs that also maintain the safety and peaceful use missions of those systems. The research reactor (PRO-RR) area is the component of PRO-X that supports the program objectives by applying state-of-the-art analysis methods to research reactor systems. This report details the results of using a defined set of analytical tools to evaluate the neutronics, thermal hydraulics and proliferation risk characteristics of a set of parametric cores based on a generic 10 MW materials test reactor that uses a plate-type low enriched uranium (LEU) fuel. The analysis shows that by suitable adjustment of the core size, reflector configuration and power level, mission performance and safety margins can be maintained or improved while reducing the potential for production of special nuclear material.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Updated Virophage Taxonomy and Distinction from Polinton-like Viruses

Virophages are small dsDNA viruses that hijack the machinery of giant viruses during the co-infection of a protist (i.e., microeukaryotic) host and represent an exceptional case of “hyperparasitism” in the viral world. While only a handful of virophages have been isolated, a vast diversity of virophage-like sequences have been uncovered from diverse metagenomes. Their wide ecological distribution, idiosyncratic infection and replication strategy, ability to integrate into protist and giant virus genomes and potential role in antiviral defense have made virophages a topic of broad interest. However, one limitation for further studies is the lack of clarity regarding the nomenclature and taxonomy of this group of viruses. Specifically, virophages have been linked in the literature to other “virophage-like” mobile genetic elements and viruses, including polinton-like viruses (PLVs), but there are no formal demarcation criteria and proper nomenclature for either group, i.e., virophage or PLVs. Here, as part of the ICTV Virophage Study Group, we leverage a large set of genomes gathered from published datasets as well as newly generated protist genomes to propose delineation criteria and classification methods at multiple taxonomic ranks for virophages ‘sensu stricto’, i.e., genomes related to the prototype isolates Sputnik and mavirus. Based on a combination of comparative genomics and phylogenetic analyses, we show that this group of virophages forms a cohesive taxon that we propose to establish at the class level and suggest a subdivision into four orders and seven families with distinctive ecogenomic features. Finally, to illustrate how the proposed delineation criteria and classification method would be used, we apply these to two recently published datasets, which we show include both virophages and other virophage-related elements. Overall, we see this proposed classification as a necessary first step to provide a robust taxonomic framework in this area of the virosphere, which will need to be expanded in the future to cover other virophage-related viruses such as PLVs.

59 BASIC BIOLOGICAL SCIENCES↗

Fast-, Light-Cured Scintillating Plastic for 3D-Printing Applications

Additive manufacturing techniques enable a wide range of possibilities for novel radiation detectors spanning simple to highly complex geometries, multi-material composites, and metamaterials that are either impossible or cost prohibitive to produce using conventional methods. The present work identifies a set of promising formulations of photocurable scintillator resins capable of neutron-gamma pulse shape discrimination (PSD) to support the additive manufacturing of fast neutron detectors. The development of these resins utilizes a step-by-step, trial-and-error approach to identify different monomer and cross-linker combinations that meet the requirements for 3D printing followed by a 2-level factorial parameter study to optimize the radiation detection performance, including light yield, PSD, optical clarity, and hardness. The formulations resulted in hard, clear, PSD-capable plastic scintillators that were cured solid within 10 s using 405 nm light. The best-performing scintillator produced a light yield 83% of EJ-276 and a PSD figure of merit equaling 1.28 at 450–550 keVee.

Frandsen, Brian G. (ORCID:0000000319964320)↗

On the accuracy of Hipparcos using binary stars as a calibration tool

Stellar binary systems, specifically those that present the most accurate available orbital elements, are a reliable tool to test the accuracy of astrometric observations. We selected all 35 binaries with these characteristics. Our objective is to provide standard uncertainties for the positions and parallaxes measured by Hipparcos relative to this trustworthy set, as well as to check supposed correlations between several parameters (measurement residuals, positions, magnitudes, and parallaxes). In addition, using the high-confidence subset of visual–spectroscopic binaries, we implemented a validation test of the Hipparcos trigonometric parallaxes of binary systems that allowed the evaluation of their reliability. Standard and non-standard statistical analysis techniques were applied in order to achieve well-founded conclusions. In particular, errors-in-variables models such as the total least-squares method were used to validate Hipparcos parallaxes by comparison with those obtained directly from the orbital elements. Previously, we executed Thompson's τ technique in order to detect suspected outliers in the data. Furthermore, several statistical hypothesis tests were carried out to verify if our results were statistically significant. A statistically significant trend indicating larger Hipparcos angular separations with respect to the reference values in 5.2 ± 1.4 mas was found at the 10{sup −8} significance level. Uncertainties in the polar coordinates θ and ρ of 1.°8 and 6.3 mas, respectively, were estimated for the Hipparcos observations of binary systems. We also verified that the parallaxes of binary systems measured in this mission are absolutely compatible with the set of orbital parallaxes obtained from the most accurate orbits at least at the 95% confidence level. This methodology allows us to better estimate the accuracy of Hipparcos observations of binary systems. Indeed, further application to the data collected by Gaia should yield a standard procedure to compare both data sets.

79 ASTRONOMY AND ASTROPHYSICS↗

Automatic Differentiation in MetaPhysicL and Its Applications in MOOSE

Efficient solution via Newton’s method of nonlinear systems of equations requires an accurate representation of the Jacobian, corresponding to the derivatives of the component residual equations with respect to the degrees of freedom. In practice these systems of equations often arise from spatial discretization of partial differential equations used to model physical phenomena. These equations may involve domain motion or material equations that are complex functions of the systems’ degrees of freedom. Computing the Jacobian by hand in these situations is arduous and prone to error. Finite difference approximations of the Jacobian or its action are prone to truncation error, especially in multiphysics settings. Symbolic differentiation packages may be used, but often result in an excessive number of terms in realistic model scenarios. An alternative to symbolic and numerical differentiation is automatic differentiation (AD), which propagates derivatives with every elementary operation of a computer program, corresponding to continual application of the chain rule. Automatic differentiation offers the guarantee of an exact Jacobian at a relatively small overhead cost. In this work, we outline the adoption of AD in the Multiphysics Object Oriented Simulation Environment (MOOSE) via the MetaPhysicL package. We describe the application of MOOSE’s AD capability to several sets of physics that were previously infeasible to model via hand-coded or Jacobian-free simulation techniques, including arbitrary Lagrangian-Eulerian and level-set simulations of laser melt pools, phase-field simulations with free energies provided through neural networks, and metallic nuclear fuel simulations that require inner Newton loop calculation of nonlinear material properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗