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At least 1,531 records · Page 85

Additive Runge-Kutta Schemes for Convection-Diffusion-Reaction Equations

Additive Runge-Kutta (ARK) methods are investigated for application to the spatially discretized one-dimensional convection-diffusion-reaction (CDR) equations. First, accuracy, stability, conservation, and dense output are considered for the general case when N different Runge-Kutta methods are grouped into a single composite method. Then, implicit-explicit, N = 2, additive Runge-Kutta ARK2 methods from third- to fifth-order are presented that allow for integration of stiff terms by an L-stable, stiffly-accurate explicit, singly diagonally implicit Runge-Kutta (ESDIRK) method while the nonstiff terms are integrated with a traditional explicit Runge-Kutta method (ERK). Coupling error terms are of equal order to those of the elemental methods. Derived ARK2 methods have vanishing stability functions for very large values of the stiff scaled eigenvalue, z(exp [I]) goes to infinity, and retain high stability efficiency in the absence of stiffness, z(exp [I]) goes to zero. Extrapolation-type stage-value predictors are provided based on dense-output formulae. Optimized methods minimize both leading order ARK2 error terms and Butcher coefficient magnitudes as well as maximize conservation properties. Numerical tests of the new schemes on a CDR problem show negligible stiffness leakage and near classical order convergence rates. However, tests on three simple singular-perturbation problems reveal generally predictable order reduction. Error control is best managed with a PID-controller. While results for the fifth-order method are disappointing, both the new third- and fourth-order methods are at least as efficient as existing ARK2 methods while offering error control and stage-value predictors.

Kennedy, Christopher A.↗

Structural changes and self-activated photoluminescence in reductively annealed Sr{sub 3}AlO{sub 4}F

White light emission of self-activated photoluminescence (PL) in Sr{sub 3}AlO{sub 4}F under 254 nm light is only observed after annealing in a reducing atmosphere of 5%H{sub 2}/95%Ar. High-resolution neutron powder diffraction reveals that the FSr{sub 6} octahedrons and AlO{sub 4} tetrahedrons in this anti-perovskite structure are closer packed in reduced than in air-annealed samples which show no PL. Careful analysis of temperature-dependent neutron powder diffraction data establishes smaller isotropic displacement parameters for Sr(1) and O in Sr{sub 3}AlO{sub 4}F annealed in a reducing atmosphere indicating that the denser packing of the polyhedral sub-units leads to a slightly deeper potential for the Sr(1) and O atoms. Both the air- and reductively-annealed samples have identical thermal expansion within the temperature range between 3 and 350 K. The Debye temperatures were calculated using the atomic displacement parameters and show no significant differences between the air and reductively annealed samples making the Debye temperature a bad proxy for self-activated PL. - Graphical abstract: Annealing Sr{sub 3}AlO{sub 4}F under reducing conditions results in an intense self-activated photoluminescence which is correlated with a denser packing of FSr{sub 6} and AlO{sub 4} polyhedra. - Highlights: • Sr{sub 3}AlO{sub 4}F made in air does not show self-activated photoluminescence. • Only when annealing Sr{sub 3}AlO{sub 4}F in a reducing gas is photoluminescence observed. • FSr{sub 6} and AlO{sub 4} polyhedra in reduced Sr{sub 3}AlO{sub 4}F structure are packed more efficient. • Smaller displacement parameters are found for under-bonded Sr(1) and O sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct Conversion of Syngas-to-Hydrocarbons over Higher Alcohols Synthesis Catalysts Mixed with HZSM-5

The synthesis of hydrocarbon fuels directly from synthesis gas (i.e. one step process) was investigated with a catalytic system comprised of HZSM-5 physically mixed with either a methanol synthesis catalyst or a higher alcohols synthesis (HAS) catalyst. The metal sites of the methanol or HAS synthesis catalyst enable the conversion of syngas to alcohols, whereas HZSM-5 provides acid sites required for methanol dehydration, and dimethyl ether-to-hydrocarbons reactions. Catalytic performance for HZSM-5 when mixed with either a 5 wt.% Pd/ZnO/Al2O3 methanol synthesis catalyst or a HAS catalyst was evaluated at 300°C, 70 bars, GHSV=700 h-1 and H2/CO=1 using a HZSM-5: alcohols synthesis catalyst weight ratio of 3:1. The major difference observed between the methanol synthesis and HAS catalyst mixtures was found in the production of durene which is an undesirable byproduct. While durene formation is negligible with any of the HAS catalysts mixed with the HZSM-5 evaluated in this study, it represents almost 50% of the C5+ fraction for the methanol synthesis catalyst (5 wt.% Pd/ZnO/Al2O3 ) mixed with HZSM-5. This presents an advantage for using HAS catalysts over the methanol synthesis catalyst to minimize the durene by-product. The yield toward the desired C5+ hydrocarbons is thus twice higher with selected HAS catalysts as compared to when HZSM-5 is mixed with 5 wt.% Pd/ZnO/Al2O3. Among all the HAS catalysts evaluated in this study, a catalyst with 0.5 wt.% Pd/FeCoCu catalyst was found the most promising due to higher production of C5+ hydrocarbons and low durene formation. The efficiency of the one-step process was thus further evaluated using the HZSM-5: 0.5 wt.% Pd/FeCoCu catalyst mixture under a number of process conditions to maximize liquid hydrocarbons product yield. At 300oC, 70 bars, GHSV = 700 h-1 and HZSM-5: 0.5 wt.% Pd/FeCoCu = 3:1 (wt.), the C5+ fraction represents 48.5% of the hydrocarbons. Unfortunately, it is more difficult to achieve higher selectivity to desired C5+ hydrocarbons as the formation of CO2, CH4, and other light hydrocarbons is challenging to suppress in the presence of mixed metal and acid sites. When the 0.5 wt.% Pd/FeCoCu and HZSM-5 are operated sequentially by way of a two-step process the C5+ hydrocarbons fraction is lower and represents 30.4% of the hydrocarbons under comparable conditions. The yield toward the C5+ hydrocarbons is twice higher for the one-step process due to an improved CO conversion and higher C5+ hydrocarbons fraction. The main advantage of the one-step process is that higher syngas conversion can be achieved as the equilibrium-driven conversion limitations for methanol and dimethyl ether are removed since they are intermediates to the final hydrocarbons product.

alcohols-to-hydrocarbons↗

Anomaly Detection Based on Machine Learning for the CMS Electromagnetic Calorimeter Online Data Quality Monitoring

Using a semi-supervised machine learning approach we present a real-time anomaly detection system based on an autoencoder used for online data quality monitoring of the CMS electromagnetic calorimeter operating at the CERN LHC. We introduce a novel method that maximizes the anomaly detection performance making use of the time-dependence of anomalies and the spatial variations in the detector response. The autoencoder-based system efficiently detects anomalies in real time and maintains a very low false discovery rate. We validate the performance of this novel system with anomalies from LHC collision data taken in 2018 and 2022. In addition, results are presented after deploying the autoencoder-based system in the CMS online Data Quality Monitoring workflow at the beginning of LHC Run 3 resulting in the system to detect issues that were missed by the existing system.

Harilal, Abhirami [Carnegie Mellon University, Pit↗

Use of Xenon Difluoride to Clean Hazardous By-Products in Ion Implanter Source Housings, Turbo Pumps, and Fore-Lines

This paper describes the use of xenon difluoride to clean deposits in the source housing, source turbo pump, and source turbo pump fore-line of ion implanters. Xenon difluoride has previously been shown to be effective in increasing the lifetime of the ion source{sup 1,2} and this paper presents an extension of the technology to other areas within the tool. Process by-products that are deposited in the source housing, turbo pump, and turbo pump fore-line can not only pose productivity issues, in the case of coatings on insulators, but can also be flammable and toxic in the case of deposits formed within the turbo pump and fore-line. The results presented in this paper detail the initial successful examples of using xenon difluoride to clean these deposits.ATMI has shown that xenon difluoride is capable of cleaning an insulator in an ion implanter. Typically during use an insulator will become increasingly coated with deposits that could lead to productivity problems. By introducing xenon difluoride into the source housing the insulator residues were effectively cleaned in-situ, thereby extending the maintenance interval and resulting in significant consumable savings.Similar deposits that form in the turbo pump and fore-line could not only lead to production problems due to turbo pump failure or fore-line build-up, but pose significant health risks during the ex-situ cleaning process. Through internal testing ATMI has shown that xenon difluoride is able to clean phosphorus and germanium deposits located within a turbo pump. Additionally, testing has demonstrated that the turbo pump fore-line can be cleaned in-situ without the need to remove these components, thereby virtually eliminating the possibility of fires. The cleaning reaction progress and by-products were monitored using FTIR spectrometry and thermocouples.In order to efficiently clean the source housing, turbo pump, and turbo pump fore-line xenon difluoride delivery must be optimized. This paper also details a hardware concept that maximizes xenon difluoride delivery and allows the clean to be done in a way that is viable for production ion implanters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effects of q-profile structure on turbulence spreading: A fluctuation intensity transport analysis

This paper studies effects of q-profile structure on turbulence spreading. It reports results of numerical experiments using global gyrokinetic simulations. We examine propagation of turbulence, triggered by an identical linear instability in a source region, into an adjacent, linearly stable region with variable q-profile. The numerical experiments are designed so as to separate the physics of turbulence spreading from that of linear stability. The strength of turbulence spreading is measured by the penetration depth of turbulence. Dynamics of spreading are elucidated by fluctuation intensity balance analysis, using a model intensity evolution equation which retains nonlinear diffusion and damping, and linear growth. It is found that turbulence spreading is strongly affected by magnetic shear s, but is hardly altered by the safety factor q itself. There is an optimal range of modest magnetic shear which maximizes turbulence spreading. For high to modest shear values, the spreading is enhanced by the increase of the mode correlation length with decreasing magnetic shear. However, the efficiency of spreading drops for sufficiently low magnetic shear even though the mode correlation length is comparable to that for the case of optimal magnetic shear. The reduction of spreading is attributed to the increase in time required for the requisite nonlinear mode-mode interactions. The effect of increased interaction time dominates that of increased mode correlation length. Our findings of the reduction of spreading and the increase in interaction time at weak magnetic shear are consistent with the well-known benefit of weak or reversed magnetic shear for core confinement enhancement. Weak shear is shown to promote locality, as well as stability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Predicting radiative transport properties of plasma sprayed porous ceramics

The typical yttria-stabilized zirconia material for making the thermal barrier coatings (TBCs) is intrinsically semitransparent to thermal radiation, and the unique disordered microstructures in TBCs make them surprisingly highly scattering. To quantitatively understand the influence of disordered microstructures, this paper presents a quantitative prediction on the radiative properties, especially the transport scattering coefficient of plasma sprayed TBC based on microstructure analysis and rigorous electromagnetic theory. The impact of the porosity, shape, size, and orientation of different types of voids on transport scattering coefficient is comprehensively investigated under the discrete dipole approximation. An inverse model integrating these factors together is then proposed to quantitatively connect transport scattering coefficient with microstructural information, which is also validated by available experimental data. Afterwards, an optimization procedure is carried out based on this model to obtain the optimal size and orientation distribution of the microscale voids to achieve the maximal radiation insulation performance at different operating temperatures, providing guidelines for practical coating design and fabrication. This work suggests that the current model is effective and also efficient for connecting scattering properties to microstructures and can be implemented as a quantitative tool for further studies like non-destructive infrared imaging as well as micro/nanoscale thermal design of TBCs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A novel high frequency, high bandwidth, three phase Mach–Zehnder optical data link

In inertial confinement fusion, hydrogen isotopes are fused together under high pressures and temperatures. Typically, the duration of these experiments is incredibly short, on the order of around 60–150 ps. Due to the high radiation environment, a detector’s signal is typically data linked far distances to a protected location. The diagnostic challenge for fusion reaction history measurements is to measure signals of interest maximizing dynamic range while also maintaining time resolution on the order of 10 ps. In this work, we present a new experimental optical data link used to efficiently transport diagnostic signals over great distances to the recording system while not restricting the dynamic range. The concept of a three phase Mach–Zehnder modulator system is introduced as well as a description of the physical prototype. The initial results from testing at the OMEGA facility show that this system is a viable method for signal transportation.

47 OTHER INSTRUMENTATION↗

Theoretical limits of thermoelectric figure of merit in n -type TiO 2 polymorphs

We calculate the conduction-band structures and n-type thermoelectric transport properties for the Ti O2 polymorphs rutile, anatase, and brookite from first principles within the constant-relaxation-time approximation. Although the Seebeck coefficient is nearly isotropic in all polymorphs, the power factor is anisotropic and takes its largest values along [100] in rutile and anatase and along [010] in brookite. We also identify the free-carrier concentrations and temperatures that maximize the power factor. Furthermore, our results for the theoretical upper bounds of the figure of merit at high temperature show that optimized rutile exhibits thermoelectric conversion efficiency that is superior to anatase and brookite and can reach values desirable for waste-heat recovery applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optimal Experimental Design Using a Consistent Bayesian Approach

We consider the utilization of a computational model to guide the optimal acquisition of experimental data to inform the stochastic description of model input parameters. Our formulation is based on the recently developed consistent Bayesian approach for solving stochastic inverse problems, which seeks a posterior probability density that is consistent with the model and the data in the sense that the push-forward of the posterior (through the computational model) matches the observed density on the observations almost everywhere. Given a set of potential observations, our optimal experimental design (OED) seeks the observation, or set of observations, that maximizes the expected information gain from the prior probability density on the model parameters. We discuss the characterization of the space of observed densities and a computationally efficient approach for rescaling observed densities to satisfy the fundamental assumptions of the consistent Bayesian approach. Finally, numerical results are presented to compare our approach with existing OED methodologies using the classical/statistical Bayesian approach and to demonstrate our OED on a set of representative partial differential equations (PDE)-based models.

42 ENGINEERING↗

SU-D-18A-01: Tumor Motion Tracking with a Regional Deformable Registration Model for Four Dimensional Radiation Treatment of Lung Cancer

Purpose: To develop a tumor motion model from four-dimensional computed tomography (4DCT) of thoracic patients and demonstrate its impact on 4D radiation therapy simulation. Methods: A regional deformable image registration algorithm was introduced to extract tumor motion out of patient's breathing cycle. The gross target volume (GTV) was manually delineated on a selected phase of 4DCT and a subregion with 10mm margin supplemented to the GTV was created on the Eclipse treatment planning system (Varian Medical Systems, Palo Alto, CA). Together with 4DCT the structures were exported into an inhouse research platform. A free form B-Spline deformable registration was carried out to map the subregion to other respiratory phases. The displacement vector fields were employed to propagate GTV contours with which the center of mass (CoM) of the GTV was computed for each breathing phase of 4DCT. The resultant GTV motion and its volumetric shape are utilized to facilitate 4D treatment planning. Five lung cancer patients undergoing stereotactic body radiation therapy were enrolled and their 4DCT sets were included in the study. Results: Application of the algorithm to five thoracic patients indicates that clinically satisfactory outcomes were achievable with a spatial accuracy better than 2mm for GTV contour propagation between adjacent phases, and 3mm between opposite phases. The GTV CoM was found to be in the range of 2.0mm through 2.5cm, depending upon the tumor location. Compared to the traditional whole image based registration, the computation of the regional model was found to be an order of magnitude more efficient. Conclusion: A regional deformable registration model was implemented to extract tumor motion. It will have widespread application in 4D radiation treatment planning in the future to maximally utilize the available spatial-tempo information.

60 APPLIED LIFE SCIENCES↗

The Case for Co-Designing Model Architectures with Hardware

While GPUs are responsible for training the vast majority of state-of-the-art deep learning models, the implications of their architecture are often overlooked when designing new deep learning (DL) models. As a consequence, modifying a DL model to be more amenable to the target hardware can significantly improve the runtime performance of DL training and inference. In this paper, we provide a set of guidelines for users to maximize the runtime performance of their transformer models. These guidelines have been created by carefully considering the impact of various model hyperparameters controlling model shape on the efficiency of the underlying computation kernels executed on the GPU. We find the throughput of models with “efficient” model shapes is up to 39% higher while preserving accuracy compared to models with a similar number of parameters but with unoptimized shapes.

Yin, Junqi↗

Gamma-ray raster imaging with robotic data collection. FY18 report

This project has developed an alternative imaging capability for measuring radioactive materials in situ. This approach uses a robotic-mounted gamma-ray detector which can move around an area of interest, sampling the space at a high frequency. By rastering across the area, an image can be created with no collimation and a high efficiency. A regression model was developed to map out material distribution as the robot moves through the environment. An informative path planning algorithm was also developed to maximize the information collected throughout the movement path. The use of a robotic mount allows data collection for long periods of time unattended, and it will also eliminate uncertainties in positioning typically introduced by personnel. This approach will be particularly relevant for gloveboxes, shielded cells, or process piping which may have complex, non-uniform distributions of material.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Phosphate and Fluoride Processing Options for Hanford Sludge

The Direct Feed High-Level Waste (DFHLW) strategy represents an alternative flowsheet to bypass the Hanford Waste Treatment and Immobilization Plant (WTP) Pretreatment Facility. Key processing functions previously captured during baseline pretreatment operations include leaching and washing prior to solids concentration and should be considered in the new DFHLW flowsheet to maximize waste feed loading, minimize high-level waste (HLW) volume, and mitigate corrosion challenges associated with vitrification of high phosphate and fluoride concentrations. The effectiveness and efficiency of sludge washing can have a substantial impact on DST space and mission duration. Two target species that benefit significantly from washing are phosphate and fluoride. Commonly present in many high-level wastes at Hanford, phosphate and fluoride are found predominately in the form of salt precipitates and can have adverse and detrimental effects on glass waste loading. Additionally, fluoride produces melter off-gas that creates corrosion risks in the off-gas system piping. Determining the solubilities of fluoride and phosphate salts, as well as the dissolution kinetics under potential HLW processing conditions will help to mitigate future operational risks and mature flowsheet technical bases.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The role of photorespiration in plant immunity

To defend themselves in the face of biotic stresses, plants employ a sophisticated immune system that requires the coordination of other biological and metabolic pathways. Photorespiration, a byproduct pathway of oxygenic photosynthesis that spans multiple cellular compartments and links primary metabolisms, plays important roles in defense responses. Hydrogen peroxide, whose homeostasis is strongly impacted by photorespiration, is a crucial signaling molecule in plant immunity. Photorespiratory metabolites, interaction between photorespiration and defense hormone biosynthesis, and other mechanisms, are also implicated. An improved understanding of the relationship between plant immunity and photorespiration may provide a much-needed knowledge basis for crop engineering to maximize photosynthesis without negative tradeoffs in plant immunity, especially because the photorespiratory pathway has become a major target for genetic engineering with the goal to increase photosynthetic efficiency.

59 BASIC BIOLOGICAL SCIENCES↗

Improved Depiction Of Computed Unsteady Flows

PLOT4D and STREAKER programs increase ease of production and utility of animated depictions of unsteady flows simulated numerically by advanced computational fluid dynamics. Programs developed to maximize information displayed while minimizing amount stored. PLOT4D, an extended version of PLOT3D, used to depict steady three-dimensional flows, incorporates features making it more computationally efficient than to visualize unsteady flow as succession of steady flows, animating frame by frame. PLOT4D postprocesses numerical output of fluid-dynamical computation into maps of flow quantities on two-coordinate surfaces depicting cut through flow field or conform to body surface. STREAKER generates streaklines, close approximations of patterns traced by streams of dye or smoke released into simulated flows. Streaklines defined via spatial succession of endpoints of pathlines of massless particles released into flow. STREAKER computes endpoints by fourth-order Runge-Kutta integration of velocity vectors.

Smith, Merritt H.↗

Robustness via Run-Time Adaptation of Contingent Plans

In this paper, we discuss our approach to making the behavior of planetary rovers more robust for the purpose of increased productivity. Due to the inherent uncertainty in rover exploration, the traditional approach to rover control is conservative, limiting the autonomous operation of the rover and sacrificing performance for safety. Our objective is to increase the science productivity possible within a single uplink by allowing the rover's behavior to be specified with flexible, contingent plans and by employing dynamic plan adaptation during execution. We have deployed a system exhibiting flexible, contingent execution; this paper concentrates on our ongoing efforts on plan adaptation, Plans can be revised in two ways: plan steps may be deleted, with execution continuing with the plan suffix; and the current plan may be merged with an "alternate plan" from an on-board library. The plan revision action is chosen to maximize the expected utility of the plan. Plan merging and action deletion constitute a more conservative general-purpose planning system; in return, our approach is more efficient and more easily verified, two important criteria for deployed rovers.

Bresina, John L.↗

The exercise and environmental physiology of extravehicular activity

Extravehicular activity (EVA), i.e., exercise performed under unique environmental conditions, is indispensable for supporting daily living in weightlessness and for further space exploration. From 1965-1996 an average of 20 h x yr(-1) were spent performing EVA. International Space Station (ISS) assembly will require 135 h x yr(-1) of EVA, and 138 h x yr(-1) is planned for post-construction maintenance. The extravehicular mobility unit (EMU), used to protect astronauts during EVA, has a decreased pressure of 4.3 psi that could increase astronauts' risk of decompression sickness (DCS). Exercise in and repeated exposure to this hypobaria may increase the incidence of DCS, although weightlessness may attenuate this risk. Exercise thermoregulation within the EMU is poorly understood; the liquid cooling garment (LCG), worn next to the skin and designed to handle thermal stress, is manually controlled. Astronauts may become dehydrated (by up to 2.6% of body weight) during a 5-h EVA, further exacerbating the thermoregulatory challenge. The EVA is performed mainly with upper body muscles; but astronauts usually exercise at only 26-32% of their upper body maximal oxygen uptake (VO2max). For a given ground-based work task in air (as opposed to water), the submaximal VO2 is greater while VO2max and metabolic efficiency are lower during ground-based arm exercise as compared with leg exercise, and cardiovascular responses to exercise and training are also different for arms and legs. Preflight testing and training, whether conducted in air or water, must account for these differences if ground-based data are extrapolated for flight requirements. Astronauts experience deconditioning during microgravity resulting in a 10-20% loss in arm strength, a 20-30% loss in thigh strength, and decreased lower-body aerobic exercise capacity. Data from ground-based simulations of weightlessness such as bed rest induce a 6-8% decrease in upper-body strength, a 10-16% loss in thigh extensor strength, and a 15-20% decrease in lower-body aerobic exercise capacity. Changes in EVA support systems and training based on a greater understanding of the physiological aspects of exercise in the EVA environment will help to insure the health, safety, and efficiency of working astronauts.

Review↗