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DOE OSTI2022

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

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

42 ENGINEERING↗

DOE OSTI2018

A Heuristic Approach to Value-Driven Evaluation of Visualizations

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

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Theoretical and Experimental Studies in Accelerator Physics

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

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

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

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

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Updated Virophage Taxonomy and Distinction from Polinton-like Viruses

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

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

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

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

Frandsen, Brian G. (ORCID:0000000319964320)↗

NASA NTRS1973

Space radiation incident on SATS missions

A special orbital radiation study was conducted in order to evaluate mission encountered energetic particle fluxes. This information is to be supplied to the project subsystem engineers for their guidance in designing flight hardware to withstand the expected radiation levels. Flux calculations were performed for a set of 20 nominal trajectories placed at several altitudes and inclinations. Temporal variations in the ambient electron environment were considered and partially accounted for. Magnetic field calculations were performed with a current field model, extrapolated to the tentative SATS launch epoch with linear time terms. Orbital flux integrations ware performed with the latest proton and electron environment models, using new computational methods. The results are presented in graphical and tabular form. Estimates of energetic solar proton fluxes are given for a one year mission at selected integral energies ranging from 10 to 100 Mev, calculated for a year of maximum solar activity during the next solar cycle.

Stassinopoulos, E. G.↗

NASA NTRS1992

Simulated families: A test for different methods of family identification

A set of families generated in fictitious impact events (leading to a wide range of 'structure' in the orbital element space have been superimposed to various backgrounds of different densities in order to investigate the efficiency and the limitations of the methods used by Zappala et al. (1990) and by Bendjoya et al. (1990) for identifying asteroid families. In addition, an evaluation of the expected interlopers at different significance levels and the possibility of improving the definition of the level of maximum significant of a given family were analyzed.

Bendjoya, Philippe↗

NASA NTRS1993

Flight calibration assessment of HiRAP accelerometer data

A flight derived method of calibrating the High Resolution Accelerometer Package (HiRAP) flight data has been developed and is discussed for Shuttle Orbiter missions STS-35 and STS-40. These two mission data sets have been analyzed using ground calibration factors and flight derived calibration factors. This flight technique evolved early in the flight program when it was recognized that ground calibration factors are insufficient to determine absolute low-acceleration levels. The application of flight calibration factors to the data sets from these missions produced calibrated acceleration levels within an accuracy of less than +/- 1.5 microgravity of zero during a time in the flight when the acceleration level was known to be less than 1.0 microgravity. This analysis further confirms the theory that flight calibrations are required in order to obtain the absolute measurement of low-frequency, low-acceleration flight signals.

Blanchard, Robert C.↗

NASA NTRS1993

Stochastic dynamics of baroclinic waves

The maintenance of variance and attendant heat flux in linear, forced dissipative baroclinic shear flows subject to stochastic excitation is examined. The baroclinic problem, is intrinsically nonnormal and its stochastic dynamics is found to differ significantly from the more familiar stochastic dynamics of normal systems. When the shear is sufficiently great in comparison to dissipative effects, stochastic excitation supports highly enhanced variance levels in these nonnormal systems compared to variance levels supproted by the same forcing and dissipation in related normal systems. The eddy variance and associated heat flux are found to arise in response to transient amplification of a subset of forcing functions that obtain energy from the mean flow and project this energy on a distinct subset of response functions (EOFs) that are in turn distinct from the set of normal modes of the system. A method for obtaining the dominant forcing and response functions as well as the distribution of heat flux for a given flow is described.

Farrell, Brian F.↗

NASA NTRS2018

Trim Flight Conditions for a Low-Boom Aircraft Design Under Uncertainty

The purpose of this paper is to investigate the noise generation of a low-boom aircraft design in flight trim conditions under uncertainty. The deflection of control surfaces to maintain a trimmed flight state has the potential to change the perceived loudness at the ground. Furthermore, the uncertainties associated with the control surface deflections can complicate the overall uncertainty quantification. Incorporation of the uncertainties in the prediction of perceived sound levels during the design phase can lead to improved robustness. In this paper, a brief review of low-boom flight trim research is presented. Realistic flight trim conditions requiring control surface deflection are integrated into the current research efforts for uncertainty quantification and vehicle design. In addition, a generalized set of procedures for the characterization of uncertainties in flight trim conditions are introduced. In a case study of the application of these procedures, a 5 decibel average difference in the perceived level of loudness was found between clean (no deflections) and trimmed configurations. Also, uncertainties attributable to control surface deflection were found to account for, on average, over 50% of the total near field uncertainty. Uncertainty discretization methods implemented were able to give more insight into the overall global variances.

Phillips, Ben D↗

DOE OSTI2021

Automatic Differentiation in MetaPhysicL and Its Applications in MOOSE

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

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Two-Level Least Squares Methods in Krylov Subspaces

Two-level least squares acceleration approaches are applied to the Chebyshev acceleration method and the restarted conjugate residual method in solving systems of linear algebraic equations with sparse unsymmetric coefficient matrices arising from finite volume or finite element approximations of boundary-value problems on irregular grids. Application of the proposed idea to other iterative restarted processes also is considered. The efficiency of the algorithms suggested is investigated numerically on a set of model Dirichlet problems for the convection-diffusion equation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy - and Variance-based Approaches

An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are constructed using a hybrid McMurchie–Davidson and Rys quadrature approach, which combines the amenability of the former to the evaluation of derivative integrals with the efficiency of the latter for basis sets with high angular momentum. In addition to its application to evaluating derivatives of four-center integrals, this approach is also applied to gradients using the resolution-of-the-identity approximation, enabling efficient optimization of molecular structure for many-electron systems under a strong magnetic field. The CDFT contributions have been implemented for a wide range of density functionals up to and including the meta-GGA level with current-density dependent contributions and (range-separated) hybrids for the first time. Illustrative applications are presented to the OH and benzene molecules, revealing the rich and complex chemistry induced by the presence of an external magnetic field. Challenges for geometry optimization in strong fields are highlighted, along with the requirement for careful analysis of the resulting electronic structure at each stationary point. The importance of correlation effects is examined by comparison of results at the HF and CDFT levels. The present implementation of molecular gradients at the CDFT level provides a cost-effective approach to the study of molecular structure under strong magnetic fields, opening up many new possibilities for the study of chemistry in this regime.

Comparison↗

DOE OSTI2016

REPEATABILITY OF SPITZER/IRAC EXOPLANETARY ECLIPSES WITH INDEPENDENT COMPONENT ANALYSIS

The research of effective and reliable detrending methods for Spitzer data is of paramount importance for the characterization of exoplanetary atmospheres. To date, the totality of exoplanetary observations in the mid- and far-infrared, at wavelengths >3 μm, have been taken with Spitzer. In some cases, in past years, repeated observations and multiple reanalyses of the same data sets led to discrepant results, raising questions about the accuracy and reproducibility of such measurements. Morello et al. (2014, 2015) proposed a blind-source separation method based on the Independent Component Analysis of pixel time series (pixel-ICA) to analyze InfraRed Array Camera (IRAC) data, obtaining coherent results when applied to repeated transit observations previously debated in the literature. Here we introduce a variant to the pixel-ICA through the use of wavelet transform, wavelet pixel-ICA, which extends its applicability to low-signal-to-noise-ratio cases. We describe the method and discuss the results obtained over 12 eclipses of the exoplanet XO3b observed during the “Warm Spitzer” era in the 4.5 μm band. The final results are reported, in part, also in Ingalls et al. (2016), together with results obtained with other detrending methods, and over 10 synthetic eclipses that were analyzed for the “IRAC Data Challenge 2015.” Our results are consistent within 1σ with the ones reported in Wong et al. (2014) and with most of the results reported in Ingalls et al. (2016), which appeared on arXiv while this paper was under review. Based on many statistical tests discussed in Ingalls et al. (2016), the wavelet pixel-ICA method performs as well as or better than other state-of-art methods recently developed by other teams to analyze Spitzer/IRAC data, and, in particular, it appears to be the most repeatable and the most reliable, while reaching the photon noise limit, at least for the particular data set analyzed. Another strength of the ICA approach is its highest objectivity, as it does not use prior information about the instrument systematics, making it a promising method to analyze data from other observatories. The self-consistency of individual measurements of eclipse depth and phase curve slope over a span of more than three years proves the stability of Warm Spitzer/IRAC photometry within the error bars, at the level of 1 part in 10{sup 4} in stellar flux.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Offshore wind energy forecasting sensitivity to sea surface temperature input in the Mid-Atlantic

Abstract. As offshore wind farm development expands, accurate wind resource forecasting over the ocean is needed. One important yet relatively unexplored aspect of offshore wind resource assessment is the role of sea surface temperature (SST). Models are generally forced with reanalysis data sets, which employ daily SST products. Compared with observations, significant variations in SSTs that occur on finer timescales are often not captured. Consequently, shorter-lived events such as sea breezes and low-level jets (among others), which are influenced by SSTs, may not be correctly represented in model results. The use of hourly SST products may improve the forecasting of these events. In this study, we examine the sensitivity of model output from the Weather Research and Forecasting model (WRF) 4.2.1 to different SST products. We first evaluate three different data sets: the Multiscale Ultrahigh Resolution (MUR25) SST analysis, a daily, 0.25∘ × 0.25∘ resolution product; the Operational Sea Surface Temperature and Ice Analysis (OSTIA), a daily, 0.054∘ × 0.054∘ resolution product; and SSTs from the Geostationary Operational Environmental Satellite 16 (GOES-16), an hourly, 0.02∘ × 0.02∘ resolution product. GOES-16 is not processed at the same level as OSTIA and MUR25; therefore, the product requires gap-filling using an interpolation method to create a complete map with no missing data points. OSTIA and GOES-16 SSTs validate markedly better against buoy observations than MUR25, so these two products are selected for use with model simulations, while MUR25 is at this point removed from consideration. We run the model for June and July of 2020 and find that for this time period, in the Mid-Atlantic, although OSTIA SSTs overall validate better against in situ observations taken via a buoy array in the area, the two products result in comparable hub-height (140 m) wind characterization performance on monthly timescales. Additionally, during hours-long flagged events (< 30 h each) that show statistically significant wind speed deviations between the two simulations, both simulations once again demonstrate similar validation performance (differences in bias, earth mover's distance, correlation, and root mean square error on the order of 10−1 or less), with GOES-16 winds validating nominally better than OSTIA winds. With a more refined GOES-16 product, which has been not only gap-filled but also assimilated with in situ SST measurements in the region, it is likely that hub-height winds characterized by GOES-16-informed simulations would definitively validate better than those informed by OSTIA SSTs.

17 WIND ENERGY↗

NASA NTRS1980

Synthetic aperture radar range - Azimuth ambiguity design and constraints

Problems concerning the design of a system for mapping a planetary surface with a synthetic aperture radar (SAR) are considered. Given an ambiguity level, resolution, and swath width, the problems are related to the determination of optimum antenna apertures and the most suitable pulse repetition frequency (PRF). From the set of normalized azimuth ambiguity ratio curves, the designer can arrive at the azimuth antenna length, and from the sets of normalized range ambiguity ratio curves, he can arrive at the range aperture length or pulse repetition frequency. A procedure based on this design method is shown in an example. The normalized curves provide results for a SAR using a uniformly or cosine weighted rectangular antenna aperture.

Mehlis, J. G.↗

NASA NTRS1988

Extraction of topography from side-looking satellite systems - A case study with SPOT simulation data

A simulated data set was used to evaluate techniques for extracting topography from side-looking satellite systems for an area of northwest Washington state. A negative transparency orthophotoquad was digitized at a spacing of 85 microns, resulting in an equivalent ground distance of 9.86 m between pixels and a radiometric resolution of 256 levels. A bilinear interpolation was performed on digital elevation model data to generate elevation data at a 9.86-m resolution. The nominal orbital characteristics and geometry of the SPOT satellite were convoluted with the data to produce simulated panchromatic HRV digital stereo imagery for three different orbital paths and techniques for reconstructing topographic data were developed. Analyses with the simulated HRV data and other data sets show that the method is effective.

Ungar, Stephen G.↗