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At least 1,387 records · Page 77

Post‐Annealing Treatment on Hydrothermally Grown Antimony Sulfoselenide Thin Films for Efficient Solar Cells

Herein, antimony sulfoselenide (Sb 2 (S, Se) 3 ) thin‐film solar cells are fabricated by a hydrothermal method followed by a post‐deposition annealing process at different temperatures and the impact of the annealing temperature on the morphological, structural, optoelectronic, and defect properties of the hydrothermally grown Sb 2 (S, Se) 3 films is investigated. It is found that a proper annealing temperature leads to high‐quality Sb 2 (S, Se) 3 films with large crystal grains, high crystallinity, preferred crystal orientation, smooth and uniform morphology, and reduced defect density. These results show that suppressing deep‐level defects is crucial to enhance solar cell performance. After optimizing the annealing process, Sb 2 (S, Se) 3 solar cells with an improved power conversion efficiency 2.04 to 8.48% are obtained.

14 SOLAR ENERGY↗

Approximations to and local properties of diffusions with discontinuous controls

The paper discusses several properties of control systems defined by stochastic differential equations, which are defined by the method of Girsanov, using a transformation of measures, and where the controls are discontinuous. Uniqueness of the multivariate distributions of the process is proved, and it is shown that the process is a limit, in a natural sense, of a certain discrete time approximation. Other questions, concerning the effects on the distributions of the paths, and of the cost of approximating the control by a smooth control and concerning local properties of the solution, are discussed.

Kushner, H. J.↗

Spatially random models, estimation theory, and robot arm dynamics

Spatially random models provide an alternative to the more traditional deterministic models used to describe robot arm dynamics. These alternative models can be used to establish a relationship between the methodologies of estimation theory and robot dynamics. A new class of algorithms for many of the fundamental robotics problems of inverse and forward dynamics, inverse kinematics, etc. can be developed that use computations typical in estimation theory. The algorithms make extensive use of the difference equations of Kalman filtering and Bryson-Frazier smoothing to conduct spatial recursions. The spatially random models are very easy to describe and are based on the assumption that all of the inertial (D'Alembert) forces in the system are represented by a spatially distributed white-noise model. The models can also be used to generate numerically the composite multibody system inertia matrix. This is done without resorting to the more common methods of deterministic modeling involving Lagrangian dynamics, Newton-Euler equations, etc. These methods make substantial use of human knowledge in derivation and minipulation of equations of motion for complex mechanical systems.

Rodriguez, G.↗

Interactive Inverse Design Optimization of Fuselage Shape for Low-Boom Supersonic Concepts

This paper introduces a tool called BOSS (Boom Optimization using Smoothest Shape modifications). BOSS utilizes interactive inverse design optimization to develop a fuselage shape that yields a low-boom aircraft configuration. A fundamental reason for developing BOSS is the need to generate feasible low-boom conceptual designs that are appropriate for further refinement using computational fluid dynamics (CFD) based preliminary design methods. BOSS was not developed to provide a numerical solution to the inverse design problem. Instead, BOSS was intended to help designers find the right configuration among an infinite number of possible configurations that are equally good using any numerical figure of merit. BOSS uses the smoothest shape modification strategy for modifying the fuselage radius distribution at 100 or more longitudinal locations to find a smooth fuselage shape that reduces the discrepancies between the design and target equivalent area distributions over any specified range of effective distance. For any given supersonic concept (with wing, fuselage, nacelles, tails, and/or canards), a designer can examine the differences between the design and target equivalent areas, decide which part of the design equivalent area curve needs to be modified, choose a desirable rate for the reduction of the discrepancies over the specified range, and select a parameter for smoothness control of the fuselage shape. BOSS will then generate a fuselage shape based on the designer's inputs in a matter of seconds. Using BOSS, within a few hours, a designer can either generate a realistic fuselage shape that yields a supersonic configuration with a low-boom ground signature or quickly eliminate any configuration that cannot achieve low-boom characteristics with fuselage shaping alone. A conceptual design case study is documented to demonstrate how BOSS can be used to develop a low-boom supersonic concept from a low-drag supersonic concept. The paper also contains a study on how perturbations in the equivalent area distribution affect the ground signature shape and how new target area distributions for low-boom signatures can be constructed using superposition of equivalent area distributions derived from the Seebass-George-Darden (SGD) theory.

Li, Wu↗

Sensitivity of Single-Scattering Properties to Precipitation Particle Meltwater Geometry for GPM Passive Microwave and Radar Remote Sensing Applications

The objective of the current work is to describe the microwave single-scattering properties of partially melted ice-phase precipitation particles using physically-based computational methods, taking into full account the varied geometries of the initially “dry” ice particles and the distributions of liquid water that develop during the melting process. Ultimately, the bulk properties of ensembles of these partially-melted particles will be included in “scattering tables” to support radar and combined radar-radiometer remote sensing of precipitation. A meshless Lagrangian melting procedure (snowMELT) based on smoothed-particle hydrodynamics is applied to both spherical and finely-structured ice particle models to describe the full evolution of the particles from dry ice particles to liquid drops. The melting of spherical ice particles using snowMELT is compared to an alternative continuum physics model to validate melt times and internal thermodynamics. The discrete dipole approximation is then utilized to calculate the single-scattering properties of different mixed-phase particles throughout the melting process. The sensitivities of particle single-scattering properties to thermodynamic and hydrodynamic assumptions in snowMELT are explored, and the implications for combined radar-radiometer precipitation remote sensing from GPM are discussed.

William S Olson↗

A sharp interface Lagrangian-Eulerian method for flexible-body fluid-structure interaction

This paper introduces a sharp-interface approach to simulating fluid-structure interaction (FSI) involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body immersed Lagrangian-Eulerian (ILE) scheme extends our prior work on integrating partitioned and immersed approaches to rigid-body FSI. Our numerical approach incorporates the geometrical and domain solution flexibility of the immersed boundary (IB) method with an accuracy comparable to body-fitted approaches that sharply resolve flows and stresses up to the fluid-structure interface. Unlike many IB methods, our ILE formulation uses distinct momentum equations for the fluid and solid subregions with a Dirichlet-Neumann coupling strategy that connects fluid and solid subproblems through simple interface conditions. As in earlier work, we use approximate Lagrange multiplier forces to treat the kinematic interface conditions along the fluid-structure interface. This penalty approach simplifies the linear solvers needed by our formulation by introducing two representations of the fluid-structure interface, one that moves with the fluid and another that moves with the structure, that are connected by stiff springs. This approach also enables the use of multi-rate time stepping, which allows us to use different time step sizes for the fluid and structure subproblems. Our fluid solver relies on an immersed interface method (IIM) for discrete surfaces to impose stress jump conditions along complex interfaces while enabling the use of fast structured-grid solvers for the incompressible Navier-Stokes equations. The dynamics of the volumetric structural mesh are determined using a standard finite element approach to large-deformation nonlinear elasticity via a nearly incompressible solid mechanics formulation. This formulation also readily accommodates compressible structures with a constant total volume, and it can handle fully compressible solid structures for cases in which at least part of the solid boundary does not contact the incompressible fluid. Selected grid convergence studies demonstrate second-order convergence in volume conservation and in the pointwise discrepancies between corresponding positions of the two interface representations as well as between first and second-order convergence in the structural displacements. The time stepping scheme is also demonstrated to yield second-order convergence. To assess and validate the robustness and accuracy of the new algorithm, comparisons are made with computational and experimental FSI benchmarks. Test cases include both smooth and sharp geometries in various flow conditions. Furthermore, we also demonstrate the capabilities of this methodology by applying it to model the transport and capture of a geometrically realistic, deformable blood clot in an inferior vena cava filter.

97 MATHEMATICS AND COMPUTING↗

Temperature Uncertainty Modeling with Proxy Structural Data as Geostatistical Constraints for Well Siting: An Example Applied to Granite Springs Valley, NV, USA

Utilizing existing temperature and structural information around Granite Springs Valley, Nevada, we build 3D stochastic temperature models with the aim of evaluating the 3D uncertainty of temperature and choosing between candidate exploration well locations . The data used to support the modeling are measured temperatures and structural proxies from 3D geologic modeling, the latter considered "secondary" data. Two stochastic geostatistical techniques are explored for incorporating the structural proxies: cosimulation and local varying mean. With both the cosimulation and local varying mean methods, many equally likely temperature models (i.e., realizations) are produced, from which temperature probability profiles are calculated at candidate well locations. To aid in choosing between the candidate locations, two quantities summarize the temperature probabilities: Vprior and entropy. Vprior quantifies the likelihood for economic temperatures at each candidate location, whereas entropy identifies where new information has the most potential to reduce uncertainty. In general, the cosimulation realizations have smoother spatial structure, and extrapolate high temperatures at candidate locations that are located along the direction of the longest spatial correlation, which are down dip from existing temperature logs. The smooth realizations result in tight temperature probability profiles that are easier to interpret, but they have unrealistic temperature reversals in some locations because the cosimulation technique does not enforce a conductive geothermal gradient as a baseline (i.e., linearly increasing temperature with depth). The local varying mean results produce realizations with more realistic geothermal gradients, with temperatures increasing downward since a depth-temperature relationship is included. However, because they have much noisier spatial nature compared to cosimulation, it is harder to interpret the temperature probability profiles. The different local varying mean results allow the geologist to determine which proxy (e.g., dilation versus distance to fault termination) should be used given the specific geothermal system. In general, Vprior from local varying mean results identify locations that are close to high values for the structural proxies: areas with highe r probabilities for higher temperatures. The entropy results identify where uncertainty is greatest and therefore new drilling information could be most useful. Though these techniques provide useful information, even when applied to areas of sparse data, our comp arison of these two techniques demonstrates the need for new geothermal geostatistics techniques that combine the advantages of these two methods and that are tailored to the spatial uncertainty issues inherent in geothermal exploration.

3D temperature modeling↗

Adjoint Sensitivity Computations for an Embedded-Boundary Cartesian Mesh Method and CAD Geometry

Cartesian-mesh methods are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric Computer-Aided Design (CAD) tools. Our goal is to combine the automation capabilities of Cartesian methods with an eficient computation of design sensitivities. We address this issue using the adjoint method, where the computational cost of the design sensitivities, or objective function gradients, is esseutially indepeudent of the number of design variables. In previous work, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm included the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Central to this development is the computation of volume-mesh sensitivities to obtain a reliable approximation of the objective finction gradient. Motivated by the success of mesh-perturbation schemes commonly used in body-fitted unstructured formulations, we propose an approach based on a local linearization of a mesh-perturbation scheme similar to the spring analogy. This approach circumvents most of the difficulties that arise due to non-smooth changes in the cut-cell layer as the boundary shape evolves and provides a consistent approximation tot he exact gradient of the discretized abjective function. A detailed gradient accurace study is presented to verify our approach. Thereafter, we focus on a shape optimization problem for an Apollo-like reentry capsule. The optimization seeks to enhance the lift-to-drag ratio of the capsule by modifyjing the shape of its heat-shield in conjunction with a center-of-gravity (c.g.) offset. This multipoint and multi-objective optimization problem is used to demonstrate the overall effectiveness of the Cartesian adjoint method for addressing the issues of complex aerodynamic design. This abstract presents only a brief outline of the numerical method and results; full details will be given in the final paper.

Nemec, Marian↗

Joint Inversion of Body Wave Arrival Times, Surface Wave Dispersion Data and Receiver Functions: Method and Application to South China

In this work, we have developed a new joint inversion method that incorporates body wave arrival times, surface wave dispersion and receiver functions to simultaneously update earthquake locations and constrain three-dimensional P-wave (Vp) and S-wave velocity (Vs) models. Due to complementary sensitivities of the three types of data, the proposed joint inversion algorithm can reduce the intrinsic non-uniqueness of inversions using fewer types of data and better determine smooth velocity variations and velocity discontinuities. Synthetic tests demonstrate the advantages of this new joint inversion algorithm in resolving velocity structures, especially in constraining velocity gradients across the Moho interface. We have applied the proposed joint inversion algorithm to image the lithosphere velocity structure of south China. The inverted Vp and Vs models fit body wave arrival times, surface wave dispersion and receiver functions well. We further analyzed the distribution of Vs gradients across the Moho interface in detail, which helps us better understand tectonics in south China.

58 GEOSCIENCES↗

Computational general relativistic force-free electrodynamics: II. Characterization of numerical diffusivity

Scientific codes are an indispensable link between theory and experiment; in (astro-)plasma physics, such numerical tools are one window into the universe’s most extreme flows of energy. The discretization of Maxwell’s equations – needed to make highly magnetized (astro)physical plasma amenable to its numerical modeling – introduces numerical diffusion. It acts as a source of dissipation independent of the system’s physical constituents. Understanding the numerical diffusion of scientific codes is the key to classifying their reliability. It gives specific limits in which the results of numerical experiments are physical. We aim at quantifying and characterizing the numerical diffusion properties of our recently developed numerical tool for the simulation of general relativistic force-free electrodynamics by calibrating and comparing it with other strategies found in the literature. Our code correctly models smooth waves of highly magnetized plasma. We evaluate the limits of general relativistic force-free electrodynamics in the context of current sheets and tearing mode instabilities. We identify that the current parallel to the magnetic field (j ∥ ), in combination with the breakdown of general relativistic force-free electrodynamics across current sheets, impairs the physical modeling of resistive instabilities. We find that at least eight numerical cells per characteristic size of interest (e.g., the wavelength in plasma waves or the transverse width of a current sheet) are needed to find consistency between resistivity of numerical and of physical origins. High-order discretization of the force-free current allows us to provide almost ideal orders of convergence for (smooth) plasma wave dynamics. The physical modeling of resistive layers requires suitable current prescriptions or a sub-grid modeling for the evolution of j ∥ .

79 ASTRONOMY AND ASTROPHYSICS↗

Milky Way mass with K giants and BHB stars using LAMOST, SDSS/SEGUE, and Gaia : 3D spherical Jeans equation and tracer mass estimator

ABSTRACT We measure the enclosed Milky Way mass profile to Galactocentric distances of ∼70 and ∼50 kpc using the smooth, diffuse stellar halo samples of Bird et al. The samples are Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) and Sloan Digital Sky Survey/Sloan Extension for Galactic Understanding and Exploration (SDSS/SEGUE) K giants (KG) and SDSS/SEGUE blue horizontal branch (BHB) stars with accurate metallicities. The 3D kinematics are available through LAMOST and SDSS/SEGUE distances and radial velocities and Gaia DR2 proper motions. Two methods are used to estimate the enclosed mass: 3D spherical Jeans equation and Evans et al. tracer mass estimator (TME). We remove substructure via the Xue et al. method based on integrals of motion. We evaluate the uncertainties on our estimates due to random sampling noise, systematic distance errors, the adopted density profile, and non-virialization and non-spherical effects of the halo. The tracer density profile remains a limiting systematic in our mass estimates, although within these limits we find reasonable agreement across the different samples and the methods applied. Out to ∼70 and ∼50 kpc, the Jeans method yields total enclosed masses of 4.3 ± 0.95 (random) ±0.6 (systematic) × 1011 M⊙ and 4.1 ± 1.2 (random) ±0.6 (systematic) × 1011 M⊙ for the KG and BHB stars, respectively. For the KG and BHB samples, we find a dark matter virial mass of $M_{200}=0.55^{+0.15}_{-0.11}$ (random) ±0.083 (systematic) × 1012 M⊙ and $M_{200}=1.00^{+0.67}_{-0.33}$ (random) ±0.15 (systematic) × 1012 M⊙, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

Characterization of Titanium Alloys Produced by Electron Beam Directed Energy Deposition

Functionally graded materials offer the potential to improve structural efficiency by allowing the material composition and/or microstructural features to spatially vary within a component. Additive manufacturing techniques enable the fabrication of such graded materials and structures. While examining several titanium alloys, this paper focuses on Ti-8Al-1Er as it has a unique microstructure that is only feasible when produced by rapid solidification methods like electron beam directed energy deposition, an additive manufacturing process. The results show that, when mixed, Ti-8Al-1Er and commercially-pure titanium uniformly mix at various ratios and the resultant static tensile properties of the mixed alloys behave according to rule-of-mixtures. At discontinuous interfaces between Ti-8Al-1Er and commercially-pure titanium, the crack growth behavior progresses smoothly across the discontinuity as the crack transitions from one crack growth regime into another. Studies on monolithic samples shows the mechanisms of damage in the Ti-8Al-1Er; specifically, that strain localization occurs near grain boundaries of high mis-orientation on the microscale and that twinning and dislocation density is concentrated near erbia-strengthening particles (Er2O3) on the nanoscale.

Newman, John A.↗

An unconditionally stable Runge-Kutta method for unsteady rotor-stator interaction

A quasi-three-dimensional analysis has been developed for unsteady rotor-stator interaction in turbomachinery. The analysis solves the unsteady Euler or thin-layer Navier-Stokes equations in a body-fitted coordinate system. It accounts for the effects of rotation, radius change, and stress-surface thickness. The Baldwin-Lomax eddy-viscosity model is used for turbulent flows. The equations are integrated in time using an explicit four-stage Runge-Kutta scheme with a constant time step. Implicit residual smoothing is used to increase the stability limit of the time-accurate computations. The scheme is described, and stability and accuracy analyses are given.

Chima, Rodrick V.↗

An Improved Ionospheric Correction Method for Wide-Area Augmentation Systems

A powerful approach for generating ionospheric corrections in wide area differential GPS applications has been developed, that can be applied to the Federal Aviation Administration's Wide Area Augmentation System (WAAS). This approach has been used to support ionospheric calibration for NASA's Deep Space Network and will be supporting real-time operations for global ionospheric specification and, possibly, single-frequency satellite altimeter calibration. It is a real-time, grid-based technique relying on a computationally efficient Kalman-type filter to produce accurate, smoothly varying ionospheric correction maps over the coverage area. Formal error maps are also computed, providing vertical delay errors over the WAAS grid, which are useful in integrity monitoring. This solution to the ionospheric correction problem is self-calibrating, since GPS transmitter inter-frequency biases are obtained as a by-product of the mapping procedure. This contrasts with other techniques in which bias values must be provided from some additional source.

Wide-Area↗

Split representation of adaptively compressed polarizability operator

The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales as O(Ne4) where Ne is the number of electrons in the system. The recently developed adaptively compressed polarizability operator (ACP) formulation [L. Lin, Z. Xu and L. Ying, Multiscale Model. Simul. 2017] reduces such complexity to O(Ne 3 ) in the context of phonon calculations with a large basis set for the first time, and demonstrates its effectiveness for model problems. In this paper, we improve the performance of the ACP formulation by splitting the polarizability into a near singular component that is statically compressed, and a smooth component that is adaptively compressed. The new split representation maintains the O(Ne 3 ) complexity, and accelerates nearly all components of the ACP formulation, including Chebyshev interpolation of energy levels, iterative solution of Sternheimer equations, and convergence of the Dyson equations. For simulation of real materials, we discuss how to incorporate nonlocal pseudopotentials and finite temperature effects. In this work, we demonstrate the effectiveness of our method using one-dimensional model problem in insulating and metallic regimes, as well as its accuracy for real molecules and solids.

97 MATHEMATICS AND COMPUTING↗

Topographic hydro-conditioning to resolve surface depression storage and ponding in a fully distributed hydrologic model

Land surface depressions play a central role in the transformation of rainfall to ponding, infiltration and runoff, yet digital elevation models (DEMs) used by spatially distributed hydrologic models that resolve land surface processes rarely capture land surface depressions at spatial scales relevant to this transformation. Methods to generate DEMs through processing of remote sensing data, such as optical and light detection and ranging (LiDAR) have favored surfaces without depressions to avoid adverse slopes that are problematic for many hydrologic routing methods. Here, in this study, we present a new topographic conditioning workflow, Depression-Preserved DEM Processing (D2P) algorithm, which is designed to preserve physically meaningful surface depressions for depression-integrated and efficient hydrologic modeling. D2P includes several features: (1) an adaptive screening interval for delineation of depressions, (2) the ability to filter out anthropogenic land surface features (e.g., bridges), (3) the ability to blend river smoothing (e.g., a general downslope profile) and depression resolving functionality. From a case study in the Goodwin Creek Experimental Watershed, D2P successfully resolved 86% of the ponds at a DEM resolution of 10 m. Topographic conditioning was achieved with minimum impact as D2P reduced the number of modified cells from the original DEM by 51% compared to a conventional algorithm. Furthermore, hydrologic simulation using a D2P processed DEM resulted in a more robust characterization on surface water dynamics based on higher surface water storage as well as an attenuated and delayed peak streamflow.

54 ENVIRONMENTAL SCIENCES↗

A multi-center quadrature scheme for the molecular continuum

We report a common way to evaluate electronic integrals for polyatomic molecules is to use Becke’s partitioning scheme (Becke and Chem, 1988) in conjunction with overlapping grids centered at each atomic site. The Becke scheme was designed for integrands that fall off rapidly at large distances, such as those approximating bound electronic states. When applied to states in the electronic continuum, however, Becke scheme exhibits slow convergence and it is highly redundant. Here, we present a modified version of Becke scheme that is applicable to functions of the electronic continuum, such as those involved in molecular photoionization and electron–molecule scattering, and which ensures convergence and efficiency comparable to those realized in the calculation of bound states. In this modified scheme, the atomic weights already present in Becke’s partition are smoothly switched off within a range of few bond lengths from their respective nuclei, and complemented by an asymptotically unitary weight. The atomic integrals are evaluated on small spherical grids, centered on each atom, with size commensurate to the support of the corresponding atomic weight. The residual integral of the interstitial and long-range region is evaluated with a central master grid. The accuracy of the method is demonstrated by evaluating integrals involving integrands containing Gaussian Type Orbitals and Yukawa potentials, on the atomic sites, as well as spherical Bessel functions centered on the master grid. These functions are representative of those encountered in realistic electron-scattering and photoionization calculations in polyatomic molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Protein solubilities determined by a rapid technique and modification of that technique to a micro-method

A simple, rapid method for determination of protein solubilities has been developed which is based upon maximization of the free solution volume to be brought into equilibrium. The tetragonal lysozome solubility diagram has been determined from pH 4.0 to 5.2 (0.1 M sodium acetate), 2-7 percent NaCl, 3-25 C, and portions of the orthorhombic solubility diagram using this technique. Both tetragonal and orthorhombic solubilities were found to increase smoothly with decreasing salt concentration and increasing temperature; no retrograde solubilities were observed. Using column volumes of 75, 300, and 900 microliters, identical tetragonal lysozyme solubility diagrams were obtained. Chymotrypsinogen solubilities have also been determined using this apparatus, being retrograde over the temperature range tested. It is noted that the primary limiting factor in reducing the crystalline volume is the minimum solution sample size needed to accurately quantitate the protein.

Cacioppo, Elizabeth↗