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At least 1,693 records · Page 94

Multisensor Arrays for Greater Reliability and Accuracy

Arrays of multiple, nominally identical sensors with sensor-output-processing electronic hardware and software are being developed in order to obtain accuracy, reliability, and lifetime greater than those of single sensors. The conceptual basis of this development lies in the statistical behavior of multiple sensors and a multisensor-array (MSA) algorithm that exploits that behavior. In addition, advances in microelectromechanical systems (MEMS) and integrated circuits are exploited. A typical sensor unit according to this concept includes multiple MEMS sensors and sensor-readout circuitry fabricated together on a single chip and packaged compactly with a microprocessor that performs several functions, including execution of the MSA algorithm. In the MSA algorithm, the readings from all the sensors in an array at a given instant of time are compared and the reliability of each sensor is quantified. This comparison of readings and quantification of reliabilities involves the calculation of the ratio between every sensor reading and every other sensor reading, plus calculation of the sum of all such ratios. Then one output reading for the given instant of time is computed as a weighted average of the readings of all the sensors. In this computation, the weight for each sensor is the aforementioned value used to quantify its reliability. In an optional variant of the MSA algorithm that can be implemented easily, a running sum of the reliability value for each sensor at previous time steps as well as at the present time step is used as the weight of the sensor in calculating the weighted average at the present time step. In this variant, the weight of a sensor that continually fails gradually decreases, so that eventually, its influence over the output reading becomes minimal: In effect, the sensor system "learns" which sensors to trust and which not to trust. The MSA algorithm incorporates a criterion for deciding whether there remain enough sensor readings that approximate each other sufficiently closely to constitute a majority for the purpose of quantifying reliability. This criterion is, simply, that if there do not exist at least three sensors having weights greater than a prescribed minimum acceptable value, then the array as a whole is deemed to have failed.

Immer, Christopher↗

WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation

We report the development of a novel diagnostic tool, named wave function overlap tool (WFOT), designed to evaluate the overlap between wave functions computed at single-reference [i.e., time-dependent density functional theory or configuration interaction singles (CIS)] and multireference (i.e., CASSCF/CASPT2) electronic structure levels of theory. It relies on truncating the single- and multireference WFs to CIS-like expansions spanning the same configurational space and maximizing the molecular orbital overlap by means of a unitary transformation. To demonstrate the functionality of the tool, we calculate the transient spectrum of acetylacetone by evaluating excited state absorption signals with multireference quality on top of single-reference on-the-fly dynamics simulations. Semiautomatic spectra generation is facilitated by interfacing the tool with the COBRAMM package, which also allows one to use WFOT with several quantum chemistry codes such as Gaussian, NWChem, and OpenMolcas. Finally, other exciting possibilities for the utilization of the code beyond the simulation of transient absorption spectroscopy are eventually discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hazma: a python toolkit for studying indirect detection of sub-GeV dark matter

With several proposed MeV gamma-ray telescopes on the horizon, it is of paramount importance to perform accurate calculations of gamma-ray spectra expected from sub-GeV dark matter annihilation and decay. We present hazma, a python package for reliably computing these spectra, determining the resulting constraints from existing gamma-ray data, and prospects for upcoming telescopes. For high-level analyses, hazma comes with several built-in dark matter models where the interactions between dark matter and hadrons have been determined in detail using chiral perturbation theory. Additionally, hazma provides tools for computing spectra from individual final states with arbitrary numbers of light leptons and mesons, and for analyzing custom dark matter models. hazma can also produce electron and positron spectra from dark matter annihilation, enabling precise derivation of constraints from the cosmic microwave background

79 ASTRONOMY AND ASTROPHYSICS↗

In Situ Study on Cu-to-Cu Thermal Compression Bonding

Cu-to-Cu thermal compression bonding (TCB) has emerged as a promising solution for ultrafine pitch packaging in 3D integrated circuit technologies. Despite the progress made by conventional Cu-to-Cu TCB methods in achieving good mechanical strength of the Cu bonds, the bonding processes generally require high temperature and high pressure, which may degrade the performance and reliability of the device. Therefore, it is imperative to investigate the processing parameters to understand the bonding mechanism and achieve effective TCB at a low temperature and low pressure. Here, we developed an in situ TCB technique inside a scanning electron microscope. The in situ TCB method enables a real-time observation of bonding development, which provides critical insights into how the texture and microstructure of Cu bumps may influence the creep and surface diffusion during the bonding process. This work features a strategy to advance our understanding of the bonding mechanisms and provides insight into tailoring the microstructure of Cu for bonding at a low temperature and low pressure.

36 MATERIALS SCIENCE↗

Electronic nose for space program applications

The ability to monitor air contaminants in the shuttle and the International Space Station is important to ensure the health and safety of astronauts, and equipment integrity. Three specific space applications have been identified that would benefit from a chemical monitor: (a) organic contaminants in space cabin air; (b) hypergolic propellant contaminants in the shuttle airlock; (c) pre-combustion signature vapors from electrical fires. NASA at Kennedy Space Center (KSC) is assessing several commercial and developing electronic noses (E-noses) for these applications. A short series of tests identified those E-noses that exhibited sufficient sensitivity to the vapors of interest. Only two E-noses exhibited sufficient sensitivity for hypergolic fuels at the required levels, while several commercial E-noses showed sufficient sensitivity of common organic vapors. These E-noses were subjected to further tests to assess their ability to identify vapors. Development and testing of E-nose models using vendor supplied software packages correctly identified vapors with an accuracy of 70-90%. In-house software improvements increased the identification rates between 90 and 100%. Further software enhancements are under development. Details on the experimental setup, test protocols, and results on E-nose performance are presented in this paper along with special emphasis on specific software enhancements. c2003 Elsevier Science B.V. All rights reserved.

Air Pollution, Indoor/analysis↗

Compact, Highly Stable Ion Atomic Clock

A mercury-ion clock now at the breadboard stage of development (see figure) has a stability comparable to that of a hydrogen-maser clock: In tests, the clock exhibited an Allan deviation of between 2 x 10(exp -13) and 3 x 10(exp -13) at a measurement time of 1 second, averaging to about 10(exp -15) at 1 day. However, the clock occupies a volume of only about 2 liters . about a hundredth of the volume of a hydrogen-maser clock. The ion-handling parts of the apparatus are housed in a sealed vacuum tube, wherein only a getter pump is used to maintain the vacuum. Hence, this apparatus is a prototype of a generation of small, potentially portable high-precision clocks for diverse ground- and space-based navigation and radio science applications. Furthermore, this new ion-clock technology is about 100 times more stable and precise than the rubidium atomic clocks currently in use in the NAV STAR GPS Earth-orbiting satellites. In this clock, mercury ions are shuttled between a quadrupole and a 16-pole linear radio-frequency trap. In the quadrupole trap, the ions are tightly confined and optical state selection from a Hg-202 radio-frequency-discharge ultraviolet lamp is carried out. In the 16-pole trap, the ions are more loosely confined and atomic transitions resonant at frequency of about 40.507 GHz are interrogated by use of a microwave beam at that frequency. The trapping of ions effectively eliminates the frequency pulling caused by wall collisions inherent to gas-cell clocks. The shuttling of the ions between the two traps enables separation of the state-selection process from the clock microwave- resonance process, so that each of these processes can be optimized independently of the other. The basic ion-shuttling, two-trap scheme as described thus far is not new: it has been the basis of designs of prior larger clocks. The novelty of the present development lies in major redesigns of its physics package (the ion traps and the vacuum and optical subsystems) to effect the desired reduction of size to a volume of no more than a couple of liters. The redesign effort has included selection of materials for the vacuum tube, ion trap, and ultraviolet windows that withstand bakeout at a temperature of approx.450 C in preparation for sealing the tube to contain the vacuum. This part of the redesign effort follows the approach taken in the development of such other vacuum-tube electronic components as flight traveling- wave-tube amplifiers having operational and shelf lives as long as 15 years. The redesign effort has also included a thorough study of residual-gas-induced shifts of the ion-clock frequency and a study of alternative gases as candidates for use as a buffer gas within the sealed tube. It has been found that neon is more suitable than is helium, which has been traditionally used for this purpose, in that the pressure-induced frequency pulling by neon is between a third and a half of that of helium. In addition, because neon diffuses through solids much more slowly than does helium, the loss of neon by diffusion over the operational lifetime is expected to be negligible.

Prestage, John↗

A Triboelectric Sensor Array for Electrostatic Studies on the Lunar Surface

The moons electrostatic environment requires careful consideration in the development of future lunar landers. Electrostatically charged dust was well documented during the Apollo missions to cause thermal control, mechanical, and visibility issues. The fine dust particles that make up the surface are electrostatically charged as a result of numerous charging mechanisms. The relatively dry conditions on the moon creates a prime tribocharging environment during surface operations. The photoelectric effect is dominant for lunar day static charging, while plasma electrons are the main contributor for lunar night electrostatic effects. Electrostatic charging is also dependent on solar intensity, Earth-moon relative positions, and cosmic ray flux. This leads to a very complex and dynamic electrostatic environment that must be studied for the success of long term lunar missions.In order to better understand the electrostatic environment of planetary bodies, Kennedy Space Center, in previous collaboration with the Jet Propulsion Laboratory, has developed an electrostatic sensor suite. One of the instruments included in this package is the triboelectric sensor array. It is comprised of strategically selected materials that span the triboelectric series and that also have previous spaceflight history. In this presentation, we discuss detailed testing with the triboelectric sensor array performed at Kennedy Space Center. We will discuss potential benefits and use cases of this low mass, low cost sensor package, both for science and for mission success.

Charging↗

Counterintuitive Compatibilization of Poly(-Valerolactone) and Poly(L-Lactic Acid) by Statistical Copolymers toward Compostable and Recyclable Packaging

Poly(δ-valerolactone) (PVL) and poly(l-lactic acid) (PLLA) are bioderivable, compostable, and chemically recyclable plastics with synergistic properties for addressing plastic waste accumulation in receiving environments. Though recyclable-by-design polymers often fall short of competing with incumbent materials, blending affords a means to leverage individual component strengths toward ideal tunable properties. Polymer blends are often immiscible, but a range of methodologies are available to promote mixing. Here, we report on the compatibilization of 9 immiscible PVL and PLLA blends with three different compatibilization agents: thermoplastic starch, synthesized PVL-co-PLLA statistical copolymers (SCPs), and synthesized PVL-b-PLLA block-type copolymers. Resulting degrees of compatibilization are observed through scanning electron microscopy, corroborated by thermal and mechanical analyses monitoring performance as a function of microdomain size. Small-angle and wide-angle X-ray scattering experiments are conducted to observe the influence of compatibilizers on individual crystalline phases to further elucidate material behavior. Molecular dynamics simulations provide key insights into the interfacial interactions between homopolymers and compatibilizers. Finally, a suite of end-of-life avenues is established by biodegradation in industrial composting conditions, chemical recycling by deconstruction to hydroxymethyl esters, and direct chemical depolymerization to lactone precursors in mixed feed. Overall, we highlight several promising blends and the counterintuitive SCP compatibilization phenomenon toward high-performance, sustainable materials.

Compatibilization, copolymer compatibilizer, bio-b↗

Low Cost High-Performance HRE-Free 3-in-1 Electric Drive Unit

The project team completed work to expand upon American Axle & Manufacturing’s (AAM) baseline technology and develop a high-speed, AC induction electric drive unit (EDU) with total direct-oil-cooling and integrated power electronics. The project accelerated advancements in EDU technology by allowing AAM to build upon the progress made in developing the underlying baseline technologies. The following seven improvements to AAM’s baseline technology were implemented in this research and development program: 1) Increased speed (30k RPM) AC induction motor, 2) Silver-sintering of discrete silicon carbide (SiC) metal-oxide-semiconductor field-effect transistors (MOSFET) to heat sinks, 3) Electrically insulated rotor bars, 4) Optimized lamination steel, 5) EDU-integrated 650VDC inverter package, 6) Over-molded stator with molded liners, and 7) 650VDC power-dense stator design. The successful development of the technology resulted in a meaningful cost reduction for EDU systems in the market. Coupled with falling battery system costs, lower EDU costs will likely accelerate the market acceptance and related production scaling of battery electric vehicles. The objective of this project was to research, develop, and test a Heavy Rare Earth (HRE)-free 3-In-1 electric drive unit (EDU) that has class leading power density and cost. The key technologies to be developed were anticipated to meet or exceed the Department of Energy (DOE) targets of a cost ≤ $\$$7/kilowatt (kW), power density ≥ 12 kW/liter, and operating voltage ≥ 600 VDC.

33 ADVANCED PROPULSION SYSTEMS↗

A pilot training manual for the terminal configured vehicle electronic horizontal situation indicator

The initial phase of a training program for the Terminal Configured Vehicle Electronic Situation indicator (EHSI) is presented. The EHSI and its symbology is introduced and interpretation of the symbols is explained. Basic symbols shown on the display at all times are first presented. Additional optional symbols to be used as appropriate during different portions of a flight are then introduced and various display configurations interpreted. The upper half of each page is a reproduction of the EHSI display or other pertinent instructional material and the bottom half contains explanatory text, simplifying production of an audiovisual package for use with large training classes. Two quizzes on the course material are included.

Houck, J. A.↗

pyGWBSE: a high throughput workflow package for GW-BSE calculations

Abstract We develop an open-source python workflow package, py GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the quasiparticle (QP) and excitonic properties of materials. GW approximation accurately predicts bandgaps of materials by overcoming the bandgap underestimation issue of the more widely used density functional theory (DFT). BSE formalism produces absorption spectra directly comparable with experimental observations. py GWBSE package achieves complete automation of the entire multi-step GW-BSE computation, including the convergence tests of several parameters that are crucial for the accuracy of these calculations. py GWBSE is integrated with Wannier90 , to generate QP bandstructures, interpolated using the maximally-localized wannier functions. py GWBSE also enables the automated creation of databases of metadata and data, including QP and excitonic properties, which can be extremely useful for future material discovery studies in the field of ultra-wide bandgap semiconductors, electronics, photovoltaics, and photocatalysis.

36 MATERIALS SCIENCE↗

First Examination of Irradiated Fuel with Pulsed Neutrons at LANSCE (Preliminary Results)

We present preliminary results on the characterization of an irradiated U-lOZr-lPd fuel sample that was prepared from the irradiated AFC-3A-R5A sample. U-lOZr metallic fuels are researched as host materials for potential transmutation fuels and the addition of palladium strives to bind lanthanides, thus preventing fuel-cladding chemical interactions (FCCI). These interactions limit the lifetime of metallic fuels and are caused by migration of lanthanide fission products to the periphery of the fuel slug, where they start to interact with the D9 or HT9 steel cladding, ultimately leading to failure of the mechanical integrity of the cladding. Neutrons offer bulk characterization of irradiated materials for which X-ray tomography methods are not suitable due to the immense gamma background emitted from the samples. In particular pulsed neutrons provide information from the ability to resolve the neutron energy using their time-of-flight and thus the potential to utilize neutron absorption resonance to characterize the spatial distribution of isotopes. This, in turn, may allow to characterize the distribution of fission and neutron capture products non-destructively and may ultimately be applied to the bulk of an irradiation capsule prior to destructive post-irradiation examination to identify regions of interest. To allow the characterization of entire irradiation capsules, a cask is under development in the advanced post-irradiation work package at LANL and progress on this development was reported elsewhere. In parallel, an irradiated U-lOZr-lPd sample cut from the AFC-3AR5A irradiation was shipped to LANL and will be fully characterized with an NSUF funded rapid turnaround experiment (RTE) in the 2020 LANSCE run cycle. The sample emits at a dose rate of ~3R/hr on contact and is therefore manageable with remote handling, without requiring a cask. The disk-shaped material is larger than samples prepared for analysis using electron or X-ray methods and is therefore an intermediate step towards characterization of bulk samples at LANSCE. However, since it covers the full diameter of the irradiated fuel slug, some insight on redistribution of elements, spatially resolved information on microstructure, e.g. phase composition and texture, will be possible using the pulsed neutron-based methods developed for fuel characterization at LANSCE. This report describes the development of procedures to handle the sample at LANSCE as well as preliminary data and results from tests conducted in December 2019 on the energy-resolved neutron imaging (ERNI) beam line at flight path 5 and the high pressure-preferred orientation diffractometer (HIPPO) at LANSCE. This effort is a collaboration between LANL, INL, and ORNL. To compare our capabilities with prior work, we present an overview of previously reported bulk characterization of irradiated or spent fuels. The overview addresses neutron diffraction and neutron absorption resonance spectroscopy, both of which have only few reported applications on irradiated or spent nuclear fuel, as well as neutron radiography. This literature review was already described in a previous report but is repeated here to put our current efforts in context of previous work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Influence of Coulomb effects on the resolving power of multireflection mass-spectrometer systems

General theoretical approaches to the modelling of Coulomb effects in short ion bunches, developed previously by the authors, are applied in this paper to the calculation of multireflection mass-spectrometer systems. A separate module of the MASIM 3D applied software package is designed. An adaptive computational procedure for calculating the 'mirror potential' induced by an ion bunch on the surface of field-forming electrodes is proposed. The dynamics of ion bunches in a time-of-flight reflectron-type mass analyser is calculated and the limitations on the resolving power, caused by resonant Coulomb effects of self-bunching and coalescence in the groups of particles with close masses, are revealed on the basis of numerical experiments. (laser applications and other topics in quantum electronics)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Poster — Thur Eve — 61: A new framework for MPERT plan optimization using MC-DAO

This work combines the inverse planning technique known as Direct Aperture Optimization (DAO) with Intensity Modulated Radiation Therapy (IMRT) and combined electron and photon therapy plans. In particular, determining conditions under which Modulated Photon/Electron Radiation Therapy (MPERT) produces better dose conformality and sparing of organs at risk than traditional IMRT plans is central to the project. Presented here are the materials and methods used to generate and manipulate the DAO procedure. Included is the introduction of a powerful Java-based toolkit, the Aperture-based Monte Carlo (MC) MPERT Optimizer (AMMO), that serves as a framework for optimization and provides streamlined access to underlying particle transport packages. Comparison of the toolkit's dose calculations to those produced by the Eclipse TPS and the demonstration of a preliminary optimization are presented as first benchmarks. Excellent agreement is illustrated between the Eclipse TPS and AMMO for a 6MV photon field. The results of a simple optimization shows the functioning of the optimization framework, while significant research remains to characterize appropriate constraints.

60 APPLIED LIFE SCIENCES↗

SU-G-TeP1-03: Beam Quality Correction Factors for Linear Accelerator with and Without Flattening Filter

Purpose: The impact of removing the flattening filter on absolute dosimetry based on IAEA’s TPR-398 and AAPM’s TG-51 was investigated in this study using Monte Carlo simulations. Methods: The EGSnrc software package was used for all Monte Carlo simulations performed in this work. Five different ionization chambers and nine linear accelerator heads have been modeled according to technical drawings. To generate a flattening filter free radiation field the flattening filter was replaced by a 2 mm thick aluminum layer. Dose calculation in a water phantom were performed to calculate the beam quality correction factor k{sub Q} as a function of the beam quality specifiers %dd(10){sub x}, TPR{sub 20,10} and mean photon and electron energies at the point of measurement in photon fields with (WFF) and without flattening filter (FFF). Results: The beam quality correction factor as a function of %dd(10){sub x} differs systematically between FFF and WFF beams for all investigated ionization chambers. The largest difference of 1.8% was observed for the largest investigated Farmer-type ionization chamber with a sensitive volume of 0.69 cm{sup 3}. For ionization chambers with a smaller nominal sensitive volume (0.015 – 0.3 cm{sup 3}) the deviation was less than 0.4% between WFF and FFF beams for %dd(10){sub x} > 62%. The specifier TPR{sub 20,10} revealed only a good correlation between WFF and FFF beams (< 0.3%) for low energies. Conclusion: The results confirm that %dd(10){sub x} is a suitable beam quality specifier for FFF beams with an acceptable bias. The deviation depends on the volume of the ionization chamber. Using %dd(10){sub x} to predict k{sub Q} for a large volume chamber in a FFF photon field may lead to not acceptable errors according to the results of this study. This bias may be caused by the volume effect due to the inhomogeneous photon fields of FFF linear accelerators.

60 APPLIED LIFE SCIENCES↗

Influence of Thermomechanical Treatment on Structural-Phase Transformations and Mechanical Properties of the Cu–Al–Ni Shape-Memory Alloys

Using the methods of optical and electron microscopy and electron and X-ray diffraction analyses, the influence of thermomechanical treatment on the mechanical properties, average grain size, and structural and phase transformations is investigated in the Cu–Al–Ni triple alloys exhibiting a shape memory effect. In the alloys under study with a fixed content of 3wt% Ni the concentration of aluminum was varied from 9 to 14 wt%. It is shown that in the alloys subjected to thermal treatment, including forging and homogenizing annealing using controlled recrystallization in the austenitic state followed by quenching, the grain-boundary disintegration and segregation disappear. It is found out that the microstructure of the alloys in the hot-forged and hardened states with the content of aluminum 9–10 wt%. consists of the grains of the average dimensions within 60–80 μm, with the content of aluminum 10–12 wt% – 100–350 μm, while in the alloys with the content of aluminum up to 14 12 wt% the average grain size reaches 1 mm. According to the data of mechanical testing at room temperature, with a decrease in the content of aluminum the ultimate tensile strength (σ{sub UTS}), the yield strength (σ{sub М}) and the relative elongation (δ) increase. An improvement of the mechanical properties of the alloys is attributed to the grain structure refinement of the β{sub 2}-austenite and package substructure of the β'{sub 1}-and γ'{sub 1}-martensites as the content of aluminum in the alloys decreases. For instance, in the fine-grained alloys containing 9.2 and 9.5 wt% Al the value of relative elongation remains at a high level (>10%), while for the other alloys with 10–14 wt% Al it does not exceed 5%. As the content of aluminum in the alloys decreases, the character of the specimen fracture under uniaxial tension changes (from brittle to ductile).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting

© Springer International Publishing AG, part of Springer Nature 2018. We present an efficient way to solve the Bethe–Salpeter equation (BSE), a method for the computation of optical absorption spectra in molecules and solids that includes electron–hole interactions. Standard approaches to construct and diagonalize the Bethe–Salpeter Hamiltonian require at least (Formula Presented) operations, where Neis the number of electrons in the system, limiting its application to smaller systems. Our approach is based on the interpolative separable density fitting (ISDF) technique to construct low rank approximations to the bare exchange and screened direct operators associated with the BSE Hamiltonian. This approach reduces the complexity of the Hamiltonian construction to (Formula Presented) with a much smaller pre-constant, and allows for a faster solution of the BSE. Here, we implement the ISDF method for BSE calculations within the Tamm–Dancoff approximation (TDA) in the BerkeleyGW software package. We show that this novel approach accurately reproduces exciton energies and optical absorption spectra in molecules and solids with a significantly reduced computational cost.

Hu, W↗

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗