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Estimation and classification by sigmoids based on mutual information

An estimate of the probability density function of a random vector is obtained by maximizing the mutual information between the input and the output of a feedforward network of sigmoidal units with respect to the input weights. Classification problems can be solved by selecting the class associated with the maximal estimated density. Newton's s method, applied to an estimated density, yields a recursive maximum likelihood estimator, consisting of a single internal layer of sigmoids, for a random variable or a random sequence. Applications to the diamond classification and to the prediction of a sun-spot process are demonstrated.

Baram, Yoram↗

Reliability Sensitivity Analysis and Design Optimization of Composite Structures Based on Response Surface Methodology

This report discusses the development and application of two alternative strategies in the form of global and sequential local response surface (RS) techniques for the solution of reliability-based optimization (RBO) problems. The problem of a thin-walled composite circular cylinder under axial buckling instability is used as a demonstrative example. In this case, the global technique uses a single second-order RS model to estimate the axial buckling load over the entire feasible design space (FDS) whereas the local technique uses multiple first-order RS models with each applied to a small subregion of FDS. Alternative methods for the calculation of unknown coefficients in each RS model are explored prior to the solution of the optimization problem. The example RBO problem is formulated as a function of 23 uncorrelated random variables that include material properties, thickness and orientation angle of each ply, cylinder diameter and length, as well as the applied load. The mean values of the 8 ply thicknesses are treated as independent design variables. While the coefficients of variation of all random variables are held fixed, the standard deviations of ply thicknesses can vary during the optimization process as a result of changes in the design variables. The structural reliability analysis is based on the first-order reliability method with reliability index treated as the design constraint. In addition to the probabilistic sensitivity analysis of reliability index, the results of the RBO problem are presented for different combinations of cylinder length and diameter and laminate ply patterns. The two strategies are found to produce similar results in terms of accuracy with the sequential local RS technique having a considerably better computational efficiency.

Rais-Rohani, Masoud↗

Lunar Meteorites: A Global Geochemical Dataset

To date, the world's meteorite collections contain over 260 lunar meteorite stones representing at least 120 different lunar meteorites. Additionally, there are 20-30 as yet unnamed stones currently in the process of being classified. Collectively these lunar meteorites likely represent 40-50 distinct sampling locations from random locations on the Moon. Although the exact provenance of each individual lunar meteorite is unknown, collectively the lunar meteorites represent the best global average of the lunar crust. The Apollo sites are all within or near the Procellarum KREEP Terrane (PKT), thus lithologies from the PKT are overrepresented in the Apollo sample suite. Nearly all of the lithologies present in the Apollo sample suite are found within the lunar meteorites (high-Ti basalts are a notable exception), and the lunar meteorites contain several lithologies not present in the Apollo sample suite (e.g., magnesian anorthosite). This chapter will not be a sample-by-sample summary of each individual lunar meteorite. Rather, the chapter will summarize the different types of lunar meteorites and their relative abundances, comparing and contrasting the lunar meteorite sample suite with the Apollo sample suite. This chapter will act as one of the introductory chapters to the volume, introducing lunar samples in general and setting the stage for more detailed discussions in later more specialized chapters. The chapter will begin with a description of how lunar meteorites are ejected from the Moon, how deep samples are being excavated from, what the likely pairing relationships are among the lunar meteorite samples, and how the lunar meteorites can help to constrain the impactor flux in the inner solar system. There will be a discussion of the biases inherent to the lunar meteorite sample suite in terms of underrepresented lithologies or regions of the Moon, and an examination of the contamination and limitations of lunar meteorites due to terrestrial weathering. The bulk of the chapter will use examples from the lunar meteorite suite to examine important recent advances in lunar science, including (but not limited to the following: (1) Understanding the global compositional diversity of the lunar surface; (2) Understanding the formation of the ancient lunar primary crust; (3) Understanding the diversity and timing of mantle melting, and secondary crust formation; (4) Comparing KREEPy lunar meteorites to KREEPy Apollo samples as evidence of variability within the PKT; and (5) A better understanding of the South Pole Aitken Basin through lunar meteorites whose provenance are within that Terrane.

Zeigler, R. A.↗

Diffusion in Melts and Magmas

Diffusion results from random motion of particles and entities. Diffusion in melts and magmas is due to thermally excited random motion of atoms, ions, and clusters, and plays a critical role in magmatic and volcanic processes. In melts and magmas, diffusion is one of the two mechanisms of mass transfer; the other being bulk flow (referred to as convection or advection). When both are present, diffusion refers to the dispersive motion relative to the mean bulk flow in a given reference frame (Richter et al. 1998). Diffusion plays critical roles in controlling magma mixing (Watson 1982; Koyaguchi 1985, 1989; Lesher 1994; Huber et al. 2009; Guo and Zhang 2020), mineral growth and dissolution rates in magmas (e.g., Watson 1982; Harrison and Watson 1983; Zhang et al. 1989; Newcombe et al. 2014; Macris et al. 2018), bubble growth and dissolution rate in magmas (Sparks 1978; Proussevitch and Sahagian 1998; Liu and Zhang 2000; Zhang 2013), and elemental and isotope fractionation during mineral 2 growth and dissolution (Jambon 1980; Richter et al. 1999, 2003; Watson and Muller 2009; Chopra et al. 2012; Watkins et al. 2014, 2017; Holycross et al. 2016, 2018). As a result, diffusion also plays an essential role in explosive volcanic eruptions and magma crystallization. Furthermore, diffusion has important applications in geospeedometry (Lasaga 1983, 1998; Zhang 1994, 2008; Trail et al. 2016; Zhang and Xu 2016). Experimental investigation of diffusion in geologically relevant silicate melts began to flourish in the 1970’s when micro-analytical measurements of diffusion profiles became available. In addition to the vast number of papers published since then, numerous books and reviews are available for diffusion in silicate melts. Hofmann et al. (1974) edited a book titled “Geochemical Transport and Kinetics” published by Carnegie Institution of Washington. This was the first landmark book summarizing the field. Lasaga and Kirkpatrick (1981) edited a book “Kinetics of Geochemical Processes” as volume 8 of the Reviews in Mineralogy (later becoming Reviews in Mineralogy and Geochemistry) series. Zhang and Cherniak (2010) edited “Diffusion in Minerals and Melts” as volume 72 of Reviews of Mineralogy and Geochemistry series, in which one chapter focused on diffusion theory, five chapters on diffusion in silicate melts (Behrens 2010; Lesher 2010; Liang 2010; Zhang and Ni 2010; Zhang et al. 2010), and other chapters were on experimental, analytical, and computational methods, and diffusion in minerals. Several textbooks covered the principles and applications of diffusion theories (Kirkaldy and Young 1987; Shewmon 1989; Cussler 1997; Lasaga 1998; Zhang 2008; Vrentas and Vrentas 2016), and two classic books covered the mathematics of diffusion (Carslaw and Jaeger 1959; Crank 1975). In preparing for this review chapter, we thought carefully about what to cover for this vast field, and decided to briefly go through the fundamentals of diffusion (more complete review can be found in Chakraborty 1995; Zhang 2008, 2010) and solutions to often-encountered 3 diffusion problems, and then focus on post-2010 diffusion studies on silicate melts and magmas. Here, melts refer to (mostly natural) silicate liquid, and magmas refer to crystal-bearing and/or bubble-bearing melts in which the continuous phase is the melt. There is a large body of work on diffusion in glasses, especially in the materials science literature, which is not covered in this review.

Youxue Zhang↗

Multiversion software reliability through fault-avoidance and fault-tolerance

In this project we have proposed to investigate a number of experimental and theoretical issues associated with the practical use of multi-version software in providing dependable software through fault-avoidance and fault-elimination, as well as run-time tolerance of software faults. In the period reported here we have working on the following: We have continued collection of data on the relationships between software faults and reliability, and the coverage provided by the testing process as measured by different metrics (including data flow metrics). We continued work on software reliability estimation methods based on non-random sampling, and the relationship between software reliability and code coverage provided through testing. We have continued studying back-to-back testing as an efficient mechanism for removal of uncorrelated faults, and common-cause faults of variable span. We have also been studying back-to-back testing as a tool for improvement of the software change process, including regression testing. We continued investigating existing, and worked on formulation of new fault-tolerance models. In particular, we have partly finished evaluation of Consensus Voting in the presence of correlated failures, and are in the process of finishing evaluation of Consensus Recovery Block (CRB) under failure correlation. We find both approaches far superior to commonly employed fixed agreement number voting (usually majority voting). We have also finished a cost analysis of the CRB approach.

Vouk, Mladen A.↗

Use of Uncertainty in Modeling DFLAW Treatment at Hanford - 17115

Average or mean is understood by most; standard deviation (SD) is understood by few. Certainty is easy to model; uncertainty is not. The flowsheet simulation, described in this paper, placed uncertainties in the G2 model of the Hanford Tank Waste Treatment and Immobilization Plant's (WTP) Direct Feed Low-Activity Waste (DFLAW) process for performance and sensitivity evaluations. G2 is a dynamic material balance model that starts and proceeds with operating logic until all the feed is processed. Dynamic material balance is achieved by tracking the flows, storage, and change of all materials within the plant as time increments. Processing equipment and limitations of the flowsheet are modeled (e.g., equipment types, piping, volumes, flowrates, efficiencies, and physical and chemical environments that impact separations, phase equilibriums, and chemical reactions). Operating logic represents the rules and strategies of a running plant. The G2 model simulated both certainty and uncertainty scenarios for comparison purposes. For the uncertainty scenarios, process decisions were made using presumed values to simulate various operational measurement errors and process variabilities. Presumed means that the known G2 values are adjusted to replicate measurement errors and variabilities. These include: 1) volume measurement, 2) sample analysis, 3) melter decontamination factor (DF), 4) glass former weighing, and 5) glass former composition variations. The errors were randomly generated in accordance with SD values of measurement devices, laboratory methods, and glass former composition ranges. The G2 model runs give insight on the DFLAW process' controllability and the expected range of glass properties. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Compressive Classification for TEM-EELS

Acquiring atomic-resolution images of beam sensitive materials or under dynamic conditions (e.g. operando STEM) is very difficult and requires precise dose fractioning to minimize the dose delivered to the sample and acquire the data more rapidly than dynamics present. Typical methods of low-dose STEM imaging include adjusting the beam current, dwell-time, and probe Scanning transmission electron microscopy (STEM) is used routinely to obtain atomic-resolution images of a small selection of radiation tolerant materials under stable conditions.size. All three of these determine the dose over a spatial area in STEM. Recently, compressive sensing [1] has been applied to electron microscopy. The computational imaging method of inpainting [2] has been proposed as a method to reduce dose and increase acquisition speed for STEM. Inpainting is a technique to recover missing pixels in an image. By skipping pixels (randomly) during acquisition, a fourth dose-control mechanism is realized [3]. A few implementations of randomly-subsampled STEM exist (e.g., [4]). To make the concepts of compressive sensing accessible to the microscopy community we begin with an example using atomic resolution images of a GaAs crystal (see Figure 1). Because the crystal is periodic it has a sparse representation in reciprocal space. In fact, a sparse representation is a key component of compressive sensing. If an image is sub-sampled randomly we find that the Fourier transform remains sparse, but becomes increasing noisy as less and less data is acquired. Yet, by finding the peaks in the reciprocal image and removing the noise it is possible to recover atomic resolution images with only 1% of the pixels. Figure 1 shows the reconstruction process for GaAs sub-sampled at 50%, 10%, 5%, and 1%. Periodic images form a special class for which the optimal sampling approach (according to CS theory) is a random selection of pixels. For non-periodic images, such as those arising in in-situ STEM, methods such as dictionary learning are necessary [2,5]. The data can be compressed in time for TEM [5] or pixels can be skipped randomly for STEM. There are several issues that arise in developing a random scan for STEM [4] and a coded aperture for TEM. The remainder of the talk will address these issues. References: [1] E Candes and M Wakin. Signal Processing Magazine, IEEE. 2(25) (2008), pp. 21. [2] A Stevens, Pu Y, Sun Y, et al. Artificial Intelligence & Statistics (AISTATS), 2017. [3] A Stevens, H Yang, L Carin et al. Microscopy 63(1), (2014), pp. 41. [4] L Kovarik, A Stevens, A Liyu et al. Appl. Phys. Lett. 109, 164102 (2016). [5] A Stevens, L Kovarik, P Abellan et al. Adv. Structural and Chemical Imaging 1(10), (2015), pp. 1. [6] Supported by the Chemical Imaging, Signature Discovery, and Analytics in Motion Initiatives at PNNL. PNNL is operated by Battelle Memorial Inst. for the US DOE; contract DE-AC05-76RL01830.

Hao, Weituo↗

Microstructure Reconstruction of Sheet Molding Composite Using a Random Chips Packing Algorithm

Fiber-reinforced polymer composites are strong candidates for structural materials to replace steel and light alloys in lightweight vehicle design because of their low density and relatively high strength. In the integrated computational materials engineering (ICME) development of carbon fiber composites, microstructure reconstruction algorithms are needed to generate material microstructure representative volume element (RVE) based on the material processing information. The microstructure RVE reconstruction enables the material property prediction by finite element analysis (FEA)This paper presents an algorithm to reconstruct the microstructure of a chopped carbon fiber/epoxy laminate material system produced by compression molding, normally known as sheet molding compounds (SMC). The algorithm takes the result from material’s manufacturing process as inputs, such as the orientation tensor of fibers, the chopped fiber sheet geometry, and the fiber volume fraction. The chopped fiber sheets are treated as deformable rectangle chips and a random packing algorithm is developed to pack these chips into a square plate. The RVE is built in a layer-by-layer fashion until the desired number of lamina is reached, then a fine tuning process is applied to finalize the reconstruction. Compared to the previous methods, this new approach has the ability to model bended fibers by allowing limited amount of overlaps of rectangle chips. Furthermore, the method does not need SMC microstructure images, for which the image-based characterization techniques have not been mature enough, as inputs. Case studies are performed and the results show that the statistics of the reconstructed microstructures generated by the algorithm matches well with the target input parameters from processing.

Huang, Tianyu↗

Power demand risk models on milling machines

The measurement of power demand risks in manufacturing power systems will benefit manufacturers and the wider society. If the risks can be characterized using manufacturing parameters, manufacturers can better control risks originating in those parameters, select less power-risky production plans, and reduce utility costs and resource consumption. The measurement of risk can also help manufacturers and power suppliers to protect their power systems from unexpected disturbances. Existing measures of risk, however, do not consider time duration, and thus cannot accurately quantify the risks in manufacturing power systems; the risks of a period of high power demand must be evaluated with the duration of the surge. Therefore, new methods of measuring power demand risks are proposed, adapting measures drawn from the field of finance. With a focus on milling operations, processing power is shown to be a function of processing amount and processing time, and a power demand distribution is directly derived as a joint distribution of and A and T. A bivariate random variable model with copulas is applied to examine the correlation in the joint distribution. Then, based on evaluation of a probability distribution of power demand from and, new risk measures are introduced. Herein illustrative examples are provided to show how the proposed measures can quantify the power demand risks from milling machines, based on manufacturing parameters. Certain manufacturing parameters are found to affect overall power demand risks, including i) raw material type, ii) variability in processing time, and iii) correlation between and. In the examples, these three factors increase power demand risks by up to 108%, 67%, and 1% respectively.

42 ENGINEERING↗

Field evaluation of remote wind sensing technologies: Shore-based and buoy mounted LIDAR systems

In developing a national energy strategy, the United States has a number of objectives, including increasing economic growth, improving environmental quality, and enhancing national energy security. Wind power contributes to these objectives through the deployment of clean, affordable and reliable domestic energy. To achieve U.S. wind generation objectives, the Wind and Water Power Program within the Department of Energy’s (DOE) Office of Energy Efficiency and Renewable Energy (EERE) instituted the U.S. Offshore Wind: Removing Market Barriers Program in FY 2011. Accurate and comprehensive information on offshore wind resource characteristics across a range of spatial and temporal scales is one market barrier that needs to be addressed through advanced research in remote sensing technologies. There is a pressing need for reliable offshore wind-speed measurements to assess the availability of the potential wind energy resource in terms of power production and to identify any frequently occurring spatial variability in the offshore wind resource that may impact the operational reliability and lifetime of wind turbines and their components and to provide a verification program to validate the “bankability” of the output of these alternative technologies for use by finance institutions for the financing of offshore wind farm construction. The application of emerging remote sensing technologies is viewed as a means to cost-effectively meet the data needs of the offshore wind industry. In particular, scanning and buoy mounted LIDAR have been proposed as a means to obtain accurate offshore wind data at multiple locations without the high cost and regulatory hurdles associated with the construction of offshore meteorological towers. However; before these remote sensing technologies can be accepted the validity of the measured data must be evaluated to ensure their accuracy. The proposed research will establish a unique coastal ocean test-bed in the Mid-Atlantic for the evaluation of LIDAR-based wind measurement systems to validate the accuracy of remotely measured wind data in marine applications. Specifically, the test-bed will be utilized to systematically evaluate the capability of emerging scanning LIDAR and buoy mounted vertically profiling LIDAR by: (1) Evaluating a fixed scanning LIDAR against land-based 50 and 60 meter high meteorological masts fitted with research quality cup-vane and/or sonic anemometers; (2) Evaluating a buoy mounted vertically profiling LIDAR fixed on land and floating in a sheltered bay against a co-located 60 meter high meteorological mast fitted with a research quality cup-vane and/or sonic anemometers and the fixed scanning LIDAR; and (3) Offshore field evaluation of both LIDAR platforms through a comparison of the fixed scanning LIDAR data and data obtained by the buoy mounted LIDAR located 10 miles offshore. The proposed research will systematically validate Light Detection and Ranging (LIDAR) based wind measurement systems and assess the temporal and spatial variability of the offshore wind resource in the Mid-Atlantic east of New Jersey. The goal of the proposed project is to address the technical and commercial challenges of the offshore wind energy industry by validating and assessing cost-effective, over ocean wind resource characterization technologies. The objective is to systematically evaluate the capability of both scanning and vertically profiling LIDARs to accurately measure 3D wind fields through comparison with fixed met masts and intercomparison among LIDAR platforms. Once validated, data collected by both buoy mounted vertically profiling LIDARs and shore-based, pulsed horizontally scanning LIDARs can be used to accurately assess offshore wind resources and to quantify the spatial and temporal variability in the offshore wind fields. One of the fundamental research questions to be addressed in phase 1 is the assessment of various measurement and data processing schemes to retrieve accurate wind vectors in the marine environment over large sampling ranges (10 to 12 km) and varying atmospheric aerosol levels. Atmospheric conditions and aerosol content within the coastal ocean region of the Mid-Atlantic seaboard of the US can vary significantly over short time periods in response to frontal passages and extratropical and tropical low pressure system passage offshore of the coast. Since aerosols provide the scattering medium for the determination of LIDAR Doppler shifts in the atmosphere the accuracy and range of LIDAR derived velocity measurements as a function of variation in aerosol content in the marine environment is a key research question to be addressed. In phase 1, it is desired to capture as much variation in atmospheric conditions and aerosol content as possible. To this end, collocated measurements of LIDAR and standard anemometer wind fields will be captured by the project PIs over all four seasons and during specific events (e.g., coastal low pressure system passage) in year 1. Additionally, since the meteorological masts are permanent structures, additional events can be captured over the three year duration of the field research project. All research instruments are owned by Fishermen’s Energy and made available to the PIs though a lease agreement as part of the DOE grant. Energy Fishermen’s Energy will be responsible for the operation and maintenance of the scanning LIDAR and met mast anemometers. On a daily basis, environmental data and systems performance indicators will be transmitted from each measurement station to the Fishermen’s project team consisting of both in-house personnel and equipment manufacturer engineers. Data sets include compiled LIDAR files as well as data sets from ancillary sensors. Diagnostic parameters to be monitored include standard deviations of measured values, battery levels and charging systems output, and the operational status. Once data have been confirmed as complete and reliable, files will be transferred to the Garrad Hassan (a subcontractor to Fishermen’s Energy) for incorporation in to the validation database, which is accessible to other scientific team members. Data collection times and durations will be determined by the PI and Co-PIs in consultation with instrument engineers to ensure the capture of data representative of the expected range of mid-Atlantic atmospheric conditions (e.g., temperature, moisture, coastal low pressure systems, tropical systems, rain, snow, fog). The collection and processing of the data is a function of site specific measurement requirements (Kelley et.al. 2007; Hannon et.al. 2008). To determine the optimal profiles of wind speed and direction from the LIDAR radial velocities as a function of azimuth angle, rigorous estimates of the bias and random error of each radial velocity estimate are required. Lockheed Martin Coherent Technologies, Inc., under contract with Fishermen’s Energy, will provide analyses of raw and processed data using various scan patterns to determine optimal performance settings for the pulsed scanning LIDAR. Once optimized, appropriate processing and analyses techniques will be evaluated by Garrad Hassan for use in validating the accuracy of the LIDAR wind field measurements against the standard anemometer measurements from the meteorological masts. The most attractive capability of the scanning LIDAR is the ability to provide high spatial resolution observations in a three-dimensional volume which provides superior statistical accuracy due to the large number of samples obtained. Each radial scan provides measurements in 100 range gates over a distance of 10 to 12 km at an update rate of 5 to 10 Hz and rotation of 2.5° per second. Each rotation at a fixed azimuth requires 2.4 minutes. Depending on the number of azimuths desired a complete scan can take up to 10 minutes or longer to complete. Once collected the radial velocities are processed to produce vector wind velocity estimates based on a set of data distributed in angle and range around points of interest, typically a standard grid within the radial wind map. To calculate wind vectors over a limited spatial area of interest for the comparison of data with other measurement platforms a localized least-squares approach has been applied by Hannon et.al. (2008) and a Variation Assimilation (VAR) processing technique has been applied by Chan and al Assimilation (VAR) processing technique has been applied by Chan and Shao (2006). Additionally, Kelley et.al. (2007) applied a “stare” technique that fixed a scanning LIDAR in both azimuth and elevation angles to measure over collocated sampling volumes of the LIDAR and a 3D sonic anemometer mounted to a fixed mast. Although the stare technique is limited to wind directions aligned with the sampling radial of the LIDAR, it does provide a direct comparison of sampling volumes. Each of the processing techniques described above (and possibly others) will be evaluated to determine the validity of the LIDAR derived wind fields in the marine environment. Numerical methods such as linear regression and comparison of probability density functions of wind fields measured by each instrument platform will be used to assess the processing techniques. Linear regression has the advantage of directly evaluating corresponding pairs of wind data measured by each instrument and can lend insight into deviations and bias between instruments as a function of wind speed. Assessment of the coherency between the probability density function of the wind measured by each instrument provides insight into processes that may not be accurately resolved by each instrument at specific frequencies. Once processed and assessed the most appropriate technique will be utilized to provide valid wind measurements from the pulsed scanning LIDAR. A detailed analysis of the measurement data from the LIDAR and the three meteorological towers and comparison of the coastal wind characteristics from the different systems will be performed by the CO_PI at NREL. This analysis will evaluate how the WT LIDAR performance and measurement of the wind characteristics vary with distance from the LIDAR and by atmospheric conditions; using the tower measurements at different distances (4.8, 9.6, and 19 km) from the LIDAR as a reference. The comparative analysis will include, to the extent possible, evaluation of parameters such as wind speed and direction distributions, wind shear, turbulence intensity and their variations by atmospheric conditions, month or season, and time of day.

17 WIND ENERGY↗

Aqueous Carbon Quantum Dot-Embedded PC60-PC61 BM Nanospheres for Ecological Fluorescent Printing: Contrasting Fluorescence Resonance Energy-Transfer Signals between Watermelon-like and Random Morphologies

To go beyond the PC60 surfactant structure, the double-layer micelle morphology in water motivates exploration of altered protocols to produce new morphologies. Furthermore, the low photoluminescence quantum yield of aqueous fullerene-based particles encourages high fluorescence to create a light-emitting display. With this in mind, we established new hybrid n-type nanospheres with carbon quantum dot (CQD)-embedded PC60-PC61BM particles, processed using two different protocols. The homogenizer-assisted PC60-CQD-PC61BM resulted in a watermelon-shaped spherical particle, whereas a circular morphology with randomly embedded CQDs was observed in the microwave-treated hybrids. More surprisingly, the watermelon-shaped colloid induced efficient fluorescence resonance energy transfer (FRET) between the CQD and C-60 molecules of PC61BM, and the FRET-mediated emission signature diminished gradually as the stripe patterns collapsed. This phenomenon allowed different fluorescent colors in the colloidal printing film. We thereby provided the new carrier dynamics of the particle photonic activities of the developed aqueous PC60-based colloids with the possibility of ecological utilization.

carbon dot particles↗

Methods of Reverberation Mapping. I. Time-lag Determination by Measures of Randomness

A class of methods for measuring time delays between astronomical time series is introduced in the context of quasar reverberation mapping, which is based on measures of randomness or complexity of the data. Several distinct statistical estimators are considered that do not rely on polynomial interpolations of the light curves nor on their stochastic modeling, and do not require binning in correlation space. Methods based on von Neumann’s mean-square successive-difference estimator are found to be superior to those using other estimators. An optimized von Neumann scheme is formulated, which better handles sparsely sampled data and outperforms current implementations of discrete correlation function methods. This scheme is applied to existing reverberation data of varying quality, and consistency with previously reported time delays is found. In particular, the size–luminosity relation of the broad-line region in quasars is recovered with a scatter comparable to that obtained by other works, yet with fewer assumptions made concerning the process underlying the variability. The proposed method for time-lag determination is particularly relevant for irregularly sampled time series, and in cases where the process underlying the variability cannot be adequately modeled.

79 ASTRONOMY AND ASTROPHYSICS↗

Generation of nanocrystalline surface layer in short pulse laser processing of metal targets under conditions of spatial confinement by solid or liquid overlayer

The effect of spatial confinement by a solid or liquid overlayer on short pulse laser-induced surface microstructure modification is investigated in a series of large-scale atomistic simulations performed for Ag targets irradiated in the regime of melting and resolidification, below the thresholds for laser spallation and ablation. For Ag targets with free surfaces, the formation of a nanocrystalline region with random crystallographic grain orientation is observed under irradiation conditions leading to the generation of numerous sub-surface voids that slow down the solidification process. When no voids are generated, the resolidification produces grains misoriented with respect to the bulk of the target by just several degrees and separated from each other by low angle grain boundaries or dislocation walls. The presence of a liquid or solid overlayer suppresses nucleation of sub-surface voids, provides an additional pathway for cooling through the heat conduction to the overlayer, and facilitates the formation of nanocrystalline structure in a region of the metal target adjacent to the overlayer. Moreover, the stabilizing effect of the solid overlayer may result in an incomplete melting of metal in the vicinity of the interface, making it possible for grains growing from the interface to retain “memory” of the target orientation and to produce nanocrystalline interfacial region with small misorientation of grains with respect to the bulk of the target. In all simulations, the nanocrystalline layers generated by laser processing of single crystal Ag targets are characterized by a high density of stacking faults, twin boundaries, and point defects produced in the course of the rapid resolidification.

Chemistry↗

One-Pot Depolymerization and Polycondensation of PET Based Random Oligo- and Polyesters

The glycolysis of PET is a promising well-developed technique that could be utilized in a wide range of processes. Due to its equilibrial nature, the high ratio of reagents and the purification steps it is an expensive process. In this study our goal was to modify the standard glycolysis to an easily modulateable method (acido-alcoholysis) suited for one-pot oligoester, polyester synthesis. Adipic acid was added to the depolymerization reaction to connect low molecular weighed components into oligoesters. PET depolymerization reaction series were carried out with ethylene–glycol/adipic acid and butane-1,4-diol/adipic acid to demonstrate the tuneability of these systems. The reaction products were thoroughly characterized with NMR, FTIR, TGA, DSC and functional group analysis. One-pot depolymerization-polycondensation reactions were engineered to produce unsaturated and saturated polyesters. The unsaturated polyesters were dissolved in styrene, cross-linked and moulded to be characterized with DMA. A decreasing tendency of the glass transition temperature and cross-link density were found in the function of the ratio of adipic acid used during the depolymerization step. Acido-alcoholysis proved to be a versatile technique that could be used to engineer oligoesters and polyesters. The reagent use can be minimalized, and the raw reaction products can be directly applied as mid-products.

36 MATERIALS SCIENCE↗

Stable Kalman filters for processing clock measurement data

Kalman filters have been used for some time to process clock measurement data. Due to instabilities in the standard Kalman filter algorithms, the results have been unreliable and difficult to obtain. During the past several years, stable forms of the Kalman filter have been developed, implemented, and used in many diverse applications. These algorithms, while algebraically equivalent to the standard Kalman filter, exhibit excellent numerical properties. Two of these stable algorithms, the Upper triangular-Diagonal (UD) filter and the Square Root Information Filter (SRIF), have been implemented to replace the standard Kalman filter used to process data from the Deep Space Network (DSN) hydrogen maser clocks. The data are time offsets between the clocks in the DSN, the timescale at the National Institute of Standards and Technology (NIST), and two geographically intermediate clocks. The measurements are made by using the GPS navigation satellites in mutual view between clocks. The filter programs allow the user to easily modify the clock models, the GPS satellite dependent biases, and the random noise levels in order to compare different modeling assumptions. The results of this study show the usefulness of such software for processing clock data. The UD filter is indeed a stable, efficient, and flexible method for obtaining optimal estimates of clock offsets, offset rates, and drift rates. A brief overview of the UD filter is also given.

Clements, P. A.↗

Nonlinear random response prediction using MSC/NASTRAN

An equivalent linearization technique was incorporated into MSC/NASTRAN to predict the nonlinear random response of structures by means of Direct Matrix Abstract Programming (DMAP) modifications and inclusion of the nonlinear differential stiffness module inside the iteration loop. An iterative process was used to determine the rms displacements. Numerical results obtained for validation on simple plates and beams are in good agreement with existing solutions in both the linear and linearized regions. The versatility of the implementation will enable the analyst to determine the nonlinear random responses for complex structures under combined loads. The thermo-acoustic response of a hexagonal thermal protection system panel is used to highlight some of the features of the program.

Robinson, J. H.↗

Fast GPU-Based Generation of Large Graph Networks From Degree Distributions

Synthetically generated, large graph networks serve as useful proxies to real-world networks for many graph-based applications. The ability to generate such networks helps overcome several limitations of real-world networks regarding their number, availability, and access. Here, we present the design, implementation, and performance study of a novel network generator that can produce very large graph networks conforming to any desired degree distribution. The generator is designed and implemented for efficient execution on modern graphics processing units (GPUs). Given an array of desired vertex degrees and number of vertices for each desired degree, our algorithm generates the edges of a random graph that satisfies the input degree distribution. Multiple runtime variants are implemented and tested: 1) a uniform static work assignment using a fixed thread launch scheme, 2) a load-balanced static work assignment also with fixed thread launch but with cost-aware task-to-thread mapping, and 3) a dynamic scheme with multiple GPU kernels asynchronously launched from the CPU. The generation is tested on a range of popular networks such as Twitter and Facebook, representing different scales and skews in degree distributions. Results show that, using our algorithm on a single modern GPU (NVIDIA Volta V100), it is possible to generate large-scale graph networks at rates exceeding 50 billion edges per second for a 69 billion-edge network. GPU profiling confirms high utilization and low branching divergence of our implementation from small to large network sizes. For networks with scattered distributions, we provide a coarsening method that further increases the GPU-based generation speed by up to a factor of 4 on tested input networks with over 45 billion edges.

97 MATHEMATICS AND COMPUTING↗