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At least 1,693 records · Page 94

An Empirical Quantile Estimation Approach for Chance-Constrained Nonlinear Optimization Problems

We investigate an empirical quantile estimation approach to solve chance-constrained nonlinear optimization problems. Our approach is based on the reformulation of the chance constraint as an equivalent quantile constraint to provide stronger signals on the gradient. In this approach, the value of the quantile function is estimated empirically from samples drawn from the random parameters, and the gradient of the quantile function is estimated via a finite-difference approximation on top of the quantile-function-value estimation. We establish a convergence theory of this approach within the framework of an augmented Lagrangian method for solving general nonlinear constrained optimization problems. The foundation of the convergence analysis is a concentration property of the empirical quantile process, and the analysis is divided based on whether or not the quantile function is differentiable. In contrast to the sampling-and-smoothing approach used in the literature, the method developed in this paper does not involve any smoothing function and hence the quantile-function gradient approximation is easier to implement and there are less accuracy-control parameters to tune. Furthermore, we demonstrate the effectiveness of this approach and compare it with a smoothing method for the quantile-gradient estimation. Numerical investigation shows that the two approaches are competitive for certain problem instances.

Applied Probability↗

Multi-Dimensional Spectral Difference Method for Unstructured Grids

A new, high-order, conservative, and efficient method for conservation laws on unstructured grids is developed. It combines the best features of structured and unstructured grid methods to attain computational efficiency and geometric flexibility; it utilizes the concept of discontinuous and high-order local representations to achieve conservation and high accuracy; and it is based on the finite-difference formulation for simplicity. Universal reconstructions are obtained by distributing unknowns in a geometrically similar manner for all unstructured cells. Placements of the unknown and flux points with various order of accuracy are given for the line, triangular and tetrahedral elements. The data structure of the new method permits an optimum use of cache memory, resulting in further computational efficiency on modern computers. A new pointer system is developed that reduces memory requirements and simplifies programming for any order of accuracy. Numerical solutions are presented and compared with the exact solutions for wave propagation problems in both two and three dimensions to demonstrate the capability of the method. Excellent agreement has been found. The method is simpler and more efficient than previous discontinuous Galerkin and spectral volume methods for unstructured grids.

Liu, Yen↗

Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data

In this work, we present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte Carlo, which is a stochastic method that can calculate the electronic energy at finite temperature. As these energies typically have noise, numerical derivatives of the energy can be challenging to find reliably. In order to circumvent this problem, we use Gaussian process regression to model the energy and use analytical derivatives to produce the specific heat capacity. From there, we also calculate the entropy by numerical integration. We compare our results to cubic splines and finite differences in a variety of molecules in which Hamiltonians can be diagonalized exactly with full configuration interaction. We finally apply this method to look at larger molecules where exact diagonalization is not possible and make comparisons with more approximate ways to calculate the specific heat capacity and entropy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Explicit large time-step schemes for the shallow water equations

Modifications to explicit finite difference schemes for solving the shallow water equations for meteorological applications by increasing the time step for the fast gravity waves are analyzed. Terms associated with the gravity waves in the shallow water equations are treated on a coarser grid than those associated with the slow Rossby waves, which contain much more of the available energy and must be treated with higher accuracy, enabling a several-fold increase in time step without degrading the accuracy of the solution. The method is presented in Cartesian and spherical coordinates for a rotating earth, using generalized leapfrog, frozen coefficient, and Fourier filtering finite difference schemes. Computational results verify the numerical stability of the approach.

Turkel, E.↗

Modeling Isothermal Reduction of Iron Ore Pellet Using Finite Element Analysis Method: Experiments & Validation

Iron ore pellet reduction experiments were performed with pure hydrogen (H2) and mixtures with carbon monoxide (CO) at different ratios. For direct reduction processes that switch dynamically between reformed natural gas and hydrogen as the reductant, it is important to understand the effects of the transition on the oxide reduction kinetics to optimize the residence time of iron ore pellets in a shaft reactor. Hence, the reduction rates were studied by varying experimental parameters such as the temperature (800, 850 & 900 °C), reactant gas flow rate (100, 150 & 200 cm3/min), pellet size and composition of the reactant gas mixture. The rate of reduction was observed to increase with an increase in temperature and reactant gas flow rate, but it decreased with an increase in pellet size. SEM greyscale analysis was performed to analyze the porosity and phase composition of partially reduced pellets. The porosity of the pellets was observed to increase from 0.3 for unreacted pellet to 0.42 for a completely reduced pellet. Energy-dispersive X-ray spectroscopy (EDAX) analysis was performed to identify the phases observed in the SEM images. The fraction of iron phase was observed to increase from the shell region of the pellet to the core region with an increase in the degree of reduction. A 2D-axisymmetric numerical model was developed on COMSOL Multiphysics, and it was validated using the conversion (X) vs. time curves obtained from each experiment. The model was able to accurately predict the total time needed for the complete conversion of a single iron ore pellet for multiple experiments. Effects of changes in the porosity and tortuosity of the pellet on the model were also studied and the rate of reduction was observed to be sensitive to changes in both porosity and tortuosity. The SEM analysis and the model results show that tortuosity is higher for pellets reduced with H2 than for pellets reduced with H2-CO gas mixtures.

08 HYDROGEN↗

Time-accurate unsteady aerodynamic and aeroelastic calculations for wings using Euler equations

A time-accurate approach to simultaneously solve the Euler flow equations and modal structural equations of motion is presented for computing aeroelastic responses of wings. The Euler flow eauations are solved by a time-accurate finite difference scheme with dynamic grids. The coupled aeroelastic equations of motion are solved using the linear acceleration method. The aeroelastic configuration adaptive dynamic grids are time accurately generated using the aeroelastically deformed shape of the wing. The unsteady flow calculations are validated wih experiment, both for a semi-infinite wing and a wall-mounted cantilever rectangular wings. Aeroelastic responses are computed for a rectangular wing using the modal data generated by the finite-element method. The robustness of the present approach in computing unsteady flows and aeroelastic responses that are beyond the capability of earlier approaches using the potential equations are demonstrated.

Guruswamy, Guru P.↗

Progress of Coating Stress Compensation of Silicon Mirrors for Lynx X-ray Telescope Mission Concept Using Thermal Oxide Patterning Method

A thermal oxide patterning method has proven to be effective for correcting coating-stress-induced distortion on flat silicon wafers. We report progress on developing this method for correcting curved silicon mirrors distorted by front-side iridium coatings. Owing to the difference in geometry, a finite element model has been established to calculate the appropriate duty cycle maps in thermal oxide hexagon patterns used for compensation. In addition, a photolithographic process, along with three-dimensional printed equipment, has been developed for creating patterns precisely on the back side of curved mirrors. The developed method has been used to recover the original surface shape of two silicon mirrors which are 100-mm long, 0.5-mm thick, having 312-mm radius of curvature, and 30 deg in azimuthal span (Wolter-I geometry). These mirrors’ front sides are sputter-coated by 20-nm iridium layers with ∼-70 N∕m integrated stress. Measurement results show that the developed method can mitigate coating-induced distortion by a factor of ∼5 in RMS height and ∼4 in RMS slope error, corresponding to ∼0.5 arc sec RMS slope error. Residual errors after correction are dominated by midfrequency ripples created during the annealing process, which will be resolved in the future. The presented method is precise and inexpensive and a potential candidate for resolving the coating stress issue for Lynx optics in the future.

x-ray↗

Global accuracy estimates of point and mean undulation differences obtained from gravity disturbances, gravity anomalies and potential coefficients

Through the method of truncation functions, the oceanic geoid undulation is divided into two constituents: an inner zone contribution expressed as an integral of surface gravity disturbances over a spherical cap; and an outer zone contribution derived from a finite set of potential harmonic coefficients. Global, average error estimates are formulated for undulation differences, thereby providing accuracies for a relative geoid. The error analysis focuses on the outer zone contribution for which the potential coefficient errors are modeled. The method of computing undulations based on gravity disturbance data for the inner zone is compared to the similar, conventional method which presupposes gravity anomaly data within this zone.

Jekeli, C.↗

Semi-discrete Galerkin solution of the compressible boundary-layer equations with viscous-inviscid interaction

A semi-discrete Galerkin (SDG) method is under development to model attached, turbulent, and compressible boundary layers for transonic airfoil analysis problems. For the boundary-layer formulation the method models the spatial variable normal to the surface with linear finite elements and the time-like variable with finite differences. A Dorodnitsyn transformed system of equations is used to bound the infinite spatial domain thereby providing high resolution near the wall and permitting the use of a uniform finite element grid which automatically follows boundary-layer growth. The second-order accurate Crank-Nicholson scheme is applied along with a linearization method to take advantage of the parabolic nature of the boundary-layer equations and generate a non-iterative marching routine. The SDG code can be applied to any smoothly-connected airfoil shape without modification and can be coupled to any inviscid flow solver. In this analysis, a direct viscous-inviscid interaction is accomplished between the Euler and boundary-layer codes through the application of a transpiration velocity boundary condition. Results are presented for compressible turbulent flow past RAE 2822 and NACA 0012 airfoils at various freestream Mach numbers, Reynolds numbers, and angles of attack.

Day, Brad A.↗

A matrix-free approach for finite-strain hyperelastic problems using geometric multigrid

This paper investigates matrix-free algorithms for problems in quasi-static finite-strain hyperelasticity. Iterative solvers with matrix-free operator evaluation have emerged as an attractive alternative to sparse matrices in the fluid dynamics and wave propagation communities because they significantly reduce the memory traffic, the limiting factor in classical finite element solvers. Specifically, we study different matrix-free realizations of the finite element tangent operator and determine whether generalized methods of incorporating complex constitutive behavior might be feasible. Furthermore, in order to improve the convergence behavior of iterative solvers, we also propose a method by which to construct level tangent operators and employ them to define a geometric multigrid preconditioner. Additionally, the performance of the matrix-free operator and the geometric multigrid preconditioner is compared to the matrix-based implementation with an algebraic multigrid (AMG) preconditioner on a single node for a representative numerical example of a heterogeneous hyperelastic material in two and three dimensions. We find that matrix-free methods for finite-strain solid mechanics are very promising, outperforming linear matrix-based schemes by two to five times, and that it is possible to develop numerically efficient implementations that are independent of the hyperelastic constitutive law.

42 ENGINEERING↗

The disk partition function in string theory

We investigate the disk partition function for the open string. This is a subtle problem because of the presence of a residual gauge group PSL(2, R) on the worldsheet even after fixing the conformal gauge. It naively has infinite volume and leads to a vanishing answer. We use different methods that all demonstrate that PSL(2, R) effectively behaves like a group with finite negative volume in the path integral, which leads to a simple prescription for the computation of the disk partition function. We apply our findings to give a simple rederivation of the D-brane tensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures

Grain boundaries have a major impact on material properties, but explicit consideration of the complex geometries of grain structures in simulations poses a challenge. In this paper, we present a general method for incorporating the effect of grain boundaries based on the Smoothed Boundary Method (SBM). By using multiple domain parameters to define the domains of different grains, this method circumvents time-consuming mesh generation steps that are associated with finite element calculations involving complex microstructures. To validate the approach, we evaluate the accuracy of the SBM against the sharp interface method. The capabilities of this approach were demonstrated through simulations of surface and grain boundary diffusion, as well as those of electrochemical impedance spectroscopy. We conclude this method is applicable to many material systems in which grain boundaries play a crucial role.

36 MATERIALS SCIENCE↗

GaAs/Ge crystals grown on Si substrates patterned down to the micron scale

Monolithic integration of III-V compounds into high density Si integrated circuits is a key technological challenge for the next generation of optoelectronic devices. In this work, we report on the metal organic vapor phase epitaxy growth of strain-free GaAs crystals on Si substrates patterned down to the micron scale. The differences in thermal expansion coefficient and lattice parameter are adapted by a 2-μm-thick intermediate Ge layer grown by low-energy plasma enhanced chemical vapor deposition. The GaAs crystals evolve during growth towards a pyramidal shape, with lateral facets composed of (111) planes and an apex formed by (137) and (001) surfaces. The influence of the anisotropic GaAs growth kinetics on the final morphology is highlighted by means of scanning and transmission electron microscopy measurements. The effect of the Si pattern geometry, substrate orientation, and crystal aspect ratio on the GaAs structural properties was investigated by means of high resolution X-ray diffraction. The thermal strain relaxation process of GaAs crystals with different aspect ratio is discussed within the framework of linear elasticity theory by Finite Element Method simulations based on realistic geometries extracted from cross-sectional scanning electron microscopy images.

36 MATERIALS SCIENCE↗

Contact in the Unitary Fermi Gas across the Superfluid Phase Transition

A quantity known as the contact is a fundamental thermodynamic property of quantum many-body systems with short-range interactions. Determination of the temperature dependence of the contact for the unitary Fermi gas of infinite scattering length has been a major challenge, with different calculations yielding qualitatively different results. Here we use finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods on the lattice within the canonical ensemble to calculate the temperature dependence of the contact for the homogeneous spin-balanced unitary Fermi gas. We extrapolate to the continuum limit for 40, 66, and 114 particles, eliminating systematic errors due to finite-range effects. We observe a dramatic decrease in the contact as the superfluid critical temperature is approached from below, followed by a gradual weak decrease as the temperature increases in the normal phase. Our theoretical results are in excellent agreement with the most recent precision ultracold atomic gas experiments. Here, we also present results for the energy as a function of temperature in the continuum limit.

74 ATOMIC AND MOLECULAR PHYSICS↗

Nested Tracking Graphs

Tracking graphs are a well established tool in topological analysis to visualize the evolution of components and their properties over time, i.e., when components appear, disappear, merge, and split. However, tracking graphs are limited to a single level threshold and the graphs may vary substantially even under small changes to the threshold. To examine the evolution of features for varying levels, users have to compare multiple tracking graphs without a direct visual link between them. We propose a novel, interactive, nested graph visualization based on the fact that the tracked superlevel set components for different levels are related to each other through their nesting hierarchy. This approach allows us to set multiple tracking graphs in context to each other and enables users to effectively follow the evolution of components for different levels simultaneously. We show the effectiveness of our approach on datasets from finite pointset methods, computational fluid dynamics, and cosmology simulations.

97 MATHEMATICS AND COMPUTING↗

Stochastic Least-Squares Petrov--Galerkin Method for Parameterized Linear Systems

We consider the numerical solution of parameterized linear systems where the system matrix, the solution, and the right-hand side are parameterized by a set of uncertain input parameters. We explore spectral methods in which the solutions are approximated in a chosen finite-dimensional subspace. It has been shown that the stochastic Galerkin projection technique fails to minimize any measure of the solution error [A. Mugler and H.-J. Starkloff, ESAIM Math. Model. Numer. Anal., 47 (2013), pp. 1237--1263]. As a remedy for this, we propose a novel stochatic least-squares Petrov--Galerkin (LSPG) method. The proposed method is optimal in the sense that it produces the solution that minimizes a weighted $\ell^2$-norm of the residual over all solutions in a given finite-dimensional subspace. Moreover, the method can be adapted to minimize the solution error in different weighted $\ell^2$-norms by simply applying a weighting function within the least-squares formulation. In addition, a goal-oriented seminorm induced by an output quantity of interest can be minimized by defining a weighting function as a linear functional of the solution. We establish optimality and error bounds for the proposed method, and extensive numerical experiments show that the weighted LSPG method outperforms other spectral methods in minimizing corresponding target weighted norms.

97 MATHEMATICS AND COMPUTING↗

An Analytical Investigation of an Oscillating Wedge in a Supersonic Perfect Gas Flow

Several aspects of the oscillating wedge are investigated to evaluate both the resulting trends for the wedge and methods of analyzing unsteady flows. An existing hypersonic small disturbance theory for an oscillating thin wedge is extended and applied. A perturbation method involving linearization about the known flow is then derived and discussed. Subsequently, a finite difference technique for calculating the complete unsteady flow field of the wedge in motion is presented and discussed in conjunction with some calculated quasi-static nonlinear trends.

Bennett, R. M.↗

Reentry heating and flow fields for Space Shuttle Orbiter at high angle of attack.

Rarefied flow fields and heating rates are calculated by a Monte Carlo direct simulation technique for several shuttle orbiter configurations at angles of attack between 40 and 60 deg. Continuum inviscid flow fields are determined by 2-D unsteady and 3-D steady finite-difference/artificial viscosity techniques used in combination with a 2-D shock layer analysis method. Continuum viscous flow fields and heating rates are computed by a boundary-layer integral matrix technique and an aerodynamic heating method.

Rochelle, W. C.↗