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At least 487 records · Page 27

Machine learning for nonintrusive model order reduction of the parametric inviscid transonic flow past an airfoil

Fluid flow in the transonic regime finds relevance in aerospace engineering, particularly in the design of commercial air transportation vehicles. Computational fluid dynamics models of transonic flow for aerospace applications are computationally expensive to solve because of the high degrees of freedom as well as the coupled nature of the conservation laws. While these issues pose a bottleneck for the use of such models in aerospace design, computational costs can be significantly minimized by constructing special, structure-preserving surrogate models called reduced-order models. In this work, we propose a machine learning method to construct reduced-order models via deep neural networks and we demonstrate its ability to preserve accuracy with a significantly lower computational cost. In addition, our machine learning methodology is physics-informed and constrained through the utilization of an interpretable encoding by way of proper orthogonal decomposition. Application to the inviscid transonic flow past the RAE2822 airfoil under varying freestream Mach numbers and angles of attack, as well as airfoil shape parameters with a deforming mesh, shows that the proposed approach adapts to high-dimensional parameter variation well. Notably, the proposed framework precludes the knowledge of numerical operators utilized in the data generation phase, thereby demonstrating its potential utility in the fast exploration of design space for diverse engineering applications. Comparison against a projection-based nonintrusive model order reduction method demonstrates that the proposed approach produces comparable accuracy and yet is orders of magnitude computationally cheap to evaluate, despite being agnostic to the physics of the problem.

97 MATHEMATICS AND COMPUTING↗

Computations of vortical supersonic flows over a blunt-nose-cylinder at high angles of attack

Three-dimensional, viscous, and separated flows over a blunt-nose-cylinder at 20, 32, and 44-deg attack angles were computed. The approaching freestream was at a Mach number of 1.6 and a unit Reynolds number of 2 x 10 to the 6th/ft with a total temperature of 585 R. The cylinder used for the computations had a length-to-diameter ratio of 6.67 with a base diameter of 3 in. The flowfield was dominated by large-scale and multiple vortices generated by crossflow separation. The effect of turbulence on the flow structure of one case was modeled algebraically with modifications to correct the length and velocity scales in the regions of separation. The mass averaged Navier-Stokes equations were solved by an approximately factored, upwind-biased, implicit, finite volume scheme. The initialization of the flows was enhanced by a mesh sequencing strategy applied to the diagonalized form of the discretized equations. The convergence to steady-state was accelerated by a multigrid algorithm and using the block inversions for the discretized equations. Calculations were compared with experimental results.

Baysal, O.↗

Synthesis of Greedy Algorithms Using Dominance Relations

Greedy algorithms exploit problem structure and constraints to achieve linear-time performance. Yet there is still no completely satisfactory way of constructing greedy algorithms. For example, the Greedy Algorithm of Edmonds depends upon translating a problem into an algebraic structure called a matroid, but the existence of such a translation can be as hard to determine as the existence of a greedy algorithm itself. An alternative characterization of greedy algorithms is in terms of dominance relations, a well-known algorithmic technique used to prune search spaces. We demonstrate a process by which dominance relations can be methodically derived for a number of greedy algorithms, including activity selection, and prefix-free codes. By incorporating our approach into an existing framework for algorithm synthesis, we demonstrate that it could be the basis for an effective engineering method for greedy algorithms. We also compare our approach with other characterizations of greedy algorithms.

Nedunuri, Srinivas↗

Numerical Simulations of High Enthalpy Pulse Facilities

Axisymmetric flows within shock tubes and expansion tubes are simulated including the effects of finite rate chemistry and both laminar and turbulent boundary layers. The simulations demonstrate the usefulness of computational fluid dynamics for characterizing the flows in high enthalpy pulse facilities. The modeling and numerical requirements necessary to simulate these flows accurately are also discussed. Although there is a large body of analysis which explains and quantifies the boundary layer growth between the shock and the interface in a shock tube, there is a need for more detailed solutions. Phenomena such as thermochemical nonequilibrium. or turbulent transition behind the shock are excluded in the assumptions of Mirels' analysis. Additionally there is inadequate capability to predict the influence of the boundary layer on the expanded gas behind the interface. Quantifying the gas in this region is particularly important in expansion tubes because it is the location of the test gas. Unsteady simulations of the viscous flow in shock tubes are computationally expensive because they must follow features such as a shock wave over the length of the facility and simultaneously resolve the small length scales within the boundary layer. As a result, efficient numerical algorithms are required. The numerical approach of the present work is to solve the axisymmetric gas dynamic equations using an finite-volume formulation where the inviscid fluxes are computed with a upwind TVD scheme. Multiple species equations are included in the formulation so that finite-rate chemistry can be modeled. The simulations cluster grid points at the shock and interface and translate this clustered grid with these features to minimize numerical errors. The solutions are advanced at a CFL number of less than one based on the inviscid gas dynamics. To avoid limitations on the time step due to the viscous terms, these terms are treated implicitly. This requires a block tri-diagonal matrix inversion along each line of cells normal to the wall. The cost of this inversion is more than offset by the larger allowable time step. The source terms representing the finite-rate chemical kinetics are also treated implicitly. An algebraic turbulence model for compressible flow is used. The flow in a low pressure shock tube is computed and the results are compared with Mirels'analysis. The driven gas is nitrogen at 70 Pa, and the incident shock speed is approximately 2.9 km/sec so that there is little dissociation. The simulations include a laminar boundary layer and are run until the limiting flow regime is achieved. At this limit, the shock and interface travel at the same velocity because the amount of driven gas between these two features remains the same: the mass flow across the shock is equal to the mass of gas being entrained at the interface by the boundary layer. Simulations with several grids are presented to establish the grid independence of the solution, Good agreement is achieved between Mirels' correlations and the computations. This is expected since the flow conditions are chosen to be consistent with the assumptions used in Mirels' analysis. This comparison adds credibility to the numerical approach and highlights some of the differences between the theory and the detailed simulations. In addition, simulations of the HYPULSE expansion tube are presented for two operating conditions and the computations are compared to experimental data. The operating gas for both cases is nitrogen. One test condition is at a total enthalpy of 15.2 MJ/Kg and a relatively low pressure of 2 kPa. This case is characterized by a laminar boundary layer and significant chemical nonequilibrium. in the acceleration gas. The second test condition is at a total enthalpy of 10.2 MJ/Kg and a pressure of 38 kPa and is characterized by a turbulent boundary layer. The simulations compare well with experiment and reveal that the nonuniformity in pressure observed during the test time is related to variations in the boundary layer displacement thickness.

Wilson, Gregory J.↗

Sensitivity of control-augmented structure obtained by a system decomposition method

The verification of a method for computing sensitivity derivatives of a coupled system is presented. The method deals with a system whose analysis can be partitioned into subsets that correspond to disciplines and/or physical subsystems that exchange input-output data with each other. The method uses the partial sensitivity derivatives of the output with respect to input obtained for each subset separately to assemble a set of linear, simultaneous, algebraic equations that are solved for the derivatives of the coupled system response. This sensitivity analysis is verified using an example of a cantilever beam augmented with an active control system to limit the beam's dynamic displacements under an excitation force. The verification shows good agreement of the method with reference data obtained by a finite difference technique involving entire system analysis. The usefulness of a system sensitivity method in optimization applications by employing a piecewise-linear approach to the same numerical example is demonstrated. The method's principal merits are its intrinsically superior accuracy in comparison with the finite difference technique, and its compatibility with the traditional division of work in complex engineering tasks among specialty groups.

Sobieszczanskisobieski, Jaroslaw↗

Sensitivity of control-augmented structure obtained by a system decomposition method

The verification of a method for computing sensitivity derivatives of a coupled system is presented. The method deals with a system whose analysis can be partitioned into subsets that correspond to disciplines and/or physical subsystems that exchange input-output data with each other. The method uses the partial sensitivity derivatives of the output with respect to input obtained for each subset separately to assemble a set of linear, simultaneous, algebraic equations that are solved for the derivatives of the coupled system response. This sensitivity analysis is verified using an example of a cantilever beam augmented with an active control system to limit the beam's dynamic displacements under an excitation force. The verification shows good agreement of the method with reference data obtained by a finite difference technique involving entire system analysis. The usefulness of a system sensitivity method in optimization applications by employing a piecewise-linear approach to the same numerical example is demonstrated. The method's principal merits are its intrinsically superior accuracy in comparison with the finite difference technique, and its compatibility with the traditional division of work in complex engineering tasks among specialty groups.

Sobieszczanski-Sobieski, Jaroslaw↗

Using Approximations to Accelerate Engineering Design Optimization

Optimization problems that arise in engineering design are often characterized by several features that hinder the use of standard nonlinear optimization techniques. Foremost among these features is that the functions used to define the engineering optimization problem often are computationally intensive. Within a standard nonlinear optimization algorithm, the computational expense of evaluating the functions that define the problem would necessarily be incurred for each iteration of the optimization algorithm. Faced with such prohibitive computational costs, an attractive alternative is to make use of surrogates within an optimization context since surrogates can be chosen or constructed so that they are typically much less expensive to compute. For the purposes of this paper, we will focus on the use of algebraic approximations as surrogates for the objective. In this paper we introduce the use of so-called merit functions that explicitly recognize the desirability of improving the current approximation to the objective during the course of the optimization. We define and experiment with the use of merit functions chosen to simultaneously improve both the solution to the optimization problem (the objective) and the quality of the approximation. Our goal is to further improve the effectiveness of our general approach without sacrificing any of its rigor.

Torczon, Virginia↗

Weak scaling of the contact distance between two fluctuating interfaces with system size

A pair of flat parallel surfaces, each freely diffusing along the direction of their separation, will eventually come into contact. If the shapes of these surfaces also fluctuate, then contact will occur when their centers-of-mass remain separated by a nonzero distance ℓ. An example of such a situation is the motion of interfaces between two phases at conditions of thermodynamic coexistence, and in particular the annihilation of domain wall pairs under periodic boundary conditions. Here we present a general approach to calculate the probability distribution of the contact distance ℓ and determine how its most likely value ℓ* depends on the surfaces' lateral size L. Using the Edward-Wilkinson equation as a model for interfaces, we demonstrate that ℓ* scales weakly with system size, i.e., the dependence of ℓ* on L for both (1+1)- and (2+1)-dimensional interfaces is such that lim L→∞ (ℓ*/L) = 0. In particular, for (2+1)-dimensional interfaces ℓ* is an algebraic function of logL, a result that is confirmed by computer simulations of slab-shaped domains formed under periodic boundary conditions. Overall, this weak scaling implies that such domains remain topologically intact until ℓ becomes very small compared to the lateral size of the interface, contradicting expectations from equilibrium thermodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Planetary spectra for anisotropic scattering

Some effects on planetary spectra that would be produced by departures from isotropic scattering are examined. The phase function is the simplest departure to handle analytically and the only phase function, other than the isotropic one, that can be incorporated into a Chandrasekhar first approximation. This approach has the advantage of illustrating effects resulting from anisotropies while retaining the simplicity that yields analytic solutions. The curve of growth is the sine qua non of planetary spectroscopy. The discussion emphasizes the difficulties and importance of ascertaining curves of growth as functions of observing geometry. A plea is made to observers to analyze their empirical curves of growth, whenever it seems feasible, in terms of coefficients of which are the leading terms in radiative-transfer analysis. An algebraic solution to the two sets of anisotropic H functions is developed which gives emergent intensities accurate to 0.3%.

Chamberlain, J. W.↗

Natural convection in steady solidification - Finite element analysis of a two-phase Rayleigh-Benard problem

Galerkin finite-element approximations and Newton's method for solving free boundary problems are combined with computer-implemented techniques from nonlinear perturbation analysis to study solidification problems with natural convection in the melt. The Newton method gives rapid convergence to steady state velocity, temperature and pressure fields and melt-solid interface shapes, and forms the basis for algebraic methods for detecting multiple steady flows and assessing their stability. The power of this combination is demonstrated for a two-phase Rayleigh-Benard problem composed of melt and solid in a veritical cylinder with the thermal boundary conditions arranged so that a static melt with a flat melt-solid interface is always a solution. Multiple cellular flows bifurcating from the static state are detected and followed as Rayleigh number is varied. Changing the boundary conditions to approach those appropriate for the vertical Bridgman solidification system causes imperfections that eliminate the static state. The flow structure in the Bridgman system is related to those for the Rayleigh-Benard system by a continuous evolution of the boundary conditions.

Chang, C. J.↗

Monotonicity in the averaging process

In this work, we investigate an averaging process that describes how interacting agents approach consensus through binary interactions. In each elementary step, two agents are selected at random and they reach compromise by adopting their opinion average. We show that the fraction of agents with a monotonically decreasing opinion decays as e - αt , and that the exponent is selected as the extremum from a continuous spectrum of possible values. The opinion distribution of monotonic agents is asymmetric, and it becomes self-similar at large times. Furthermore, the tails of the opinion distribution are algebraic, and they are characterized by two distinct and nontrivial exponents. We also explore statistical properties of agents with an opinion strictly above average.

97 MATHEMATICS AND COMPUTING↗

An adaptive scalable fully implicit algorithm based on stabilized finite element for reduced visco-resistive MHD

The magnetohydrodynamics (MHD) equations are continuum models used in the study of a wide range of plasma physics systems, including the evolution of complex plasma dynamics in tokamak disruptions. However, efficient numerical solution methods for MHD are extremely challenging due to disparate time and length scales, strong hyperbolic phenomena, and nonlinearity. Additionally, therefore the development of scalable, implicit MHD algorithms and high-resolution adaptive mesh refinement strategies is of considerable importance. In this work, we develop a high-order stabilized finite-element algorithm for the reduced visco-resistive MHD equations based on the MFEM finite element library (mfem.org). The scheme is fully implicit, solved with the Jacobian-free Newton-Krylov (JFNK) method with a physics-based preconditioning strategy. Our preconditioning strategy is a generalization of the physics-based preconditioning methods in Chacón et al. (2002) to adaptive, stabilized finite elements. Algebraic multigrid methods are used to invert sub-block operators to achieve scalability. A parallel adaptive mesh refinement scheme with dynamic load-balancing is implemented to efficiently resolve the multi-scale spatial features of the system. Our implementation uses the MFEM framework, which provides arbitrary-order polynomials and flexible adaptive conforming and non-conforming meshes capabilities. Results demonstrate the accuracy, efficiency, and scalability of the implicit scheme in the presence of large scale disparity. The potential of the AMR approach is demonstrated on an island coalescence problem in the high Lundquist-number regime (≥ 10 7 ) with the successful resolution of plasmoid instabilities and thin current sheets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

In this manuscript, we develop multiple machine learning (ML) models to accelerate a scheme for parameterizing site-based models of exciton dynamics from all-atom configurations of condensed phase sexithiophene systems. This scheme encodes the details of a system’s specific molecular morphology in the correlated distributions of model parameters through the analysis of many single-molecule excited-state electronic-structure calculations. These calculations yield excitation energies for each molecule in the system and the network of pair-wise intermolecular electronic couplings. In this work, we demonstrate that the excitation energies can be accurately predicted using a kernel ridge regression (KRR) model with Coulomb matrix featurization. We present two ML models for predicting intermolecular couplings. The first one utilizes a deep neural network and bi-molecular featurization to predict the coupling directly, which we find to perform poorly. The second one utilizes a KRR model to predict unimolecular transition densities, which can subsequently be analyzed to compute the coupling. We find that the latter approach performs excellently, indicating that an effective, generalizable strategy for predicting simple bimolecular properties is through the indirect application of ML to predict higher-order unimolecular properties. Such an approach necessitates a much smaller feature space and can incorporate the insight of well-established molecular physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Demonstration and performance testing of extreme-resolution simulations with static meshes on Summit (CPU & GPU) for a parked-turbine configuration and an actuator-line (mid-fidelity model) wind farm configuration (ECP-Q4 FY2020 Milestone Report)

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind simulation environment are Nalu-Wind, an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, AMR-Wind, a block-structured-grid solver with adaptive mesh refinement capabilities, and OpenFAST, a wind-turbine structural dynamics solver. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and Helmholtz-type equations for transport of momentum and other scalars. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. The choice of overset-mesh methodology to model the moving and non-moving parts of the computational domain introduces constraint equations in the elliptic pressure-Poisson solver. The presence of constraints greatly affects the performance of algebraic multigrid preconditioners.

17 WIND ENERGY↗

Transition operators in acoustic-wave diffraction theory. I - General theory. II - Short-wavelength behavior, dominant singularities of Zk0 and Zk0 exp -1

A formal theory of the scattering of time-harmonic acoustic scalar waves from impenetrable, immobile obstacles is established. The time-independent formal scattering theory of nonrelativistic quantum mechanics, in particular the theory of the complete Green's function and the transition (T) operator, provides the model. The quantum-mechanical approach is modified to allow the treatment of acoustic-wave scattering with imposed boundary conditions of impedance type on the surface (delta-Omega) of an impenetrable obstacle. With k0 as the free-space wavenumber of the signal, a simplified expression is obtained for the k0-dependent T operator for a general case of homogeneous impedance boundary conditions for the acoustic wave on delta-Omega. All the nonelementary operators entering the expression for the T operator are formally simple rational algebraic functions of a certain invertible linear radiation impedance operator which maps any sufficiently well-behaved complex-valued function on delta-Omega into another such function on delta-Omega. In the subsequent study, the short-wavelength and the long-wavelength behavior of the radiation impedance operator and its inverse (the 'radiation admittance' operator) as two-point kernels on a smooth delta-Omega are studied for pairs of points that are close together.

Hahne, G. E.↗

Algebraic Compression of Free Fermionic Quantum Circuits: Particle Creation, Arbitrary Lattices and Controlled Evolution

In this work [1], we extend our recently introduced algebraic circuit compression algorithms [2], [3] that can compress time evolution circuits of free fermionic Hamiltonians on an n-site 1D chain, equation H(t)=∑i=1n-1 (hi(t)cici+1+pi(t)cici+1)+h.c., 1 equation in three significant ways: (1) we allow for compression of free fermionic Hamiltonians on arbitrary lattices, (2) we incorporate particle creation/annihilation operators into the compression schemes, and (3) we extend the compression scheme to controlled time-evolution operators. We illustrate the effectiveness of our approach by simulating the dynamics of a fermion on a 4× 4 2D square lattice on ibmq_washington, both in the presence and absence of disorder. Our quantum simulations show a remarkably high fidelity which is enabled through the compressed circuits.

Kökcü, Efekan↗

A homotopy algorithm for digital optimal projection control GASD-HADOC

The linear-quadratic-gaussian (LQG) compensator was developed to facilitate the design of control laws for multi-input, multi-output (MIMO) systems. The compensator is computed by solving two algebraic equations for which standard closed-loop solutions exist. Unfortunately, the minimal dimension of an LQG compensator is almost always equal to the dimension of the plant and can thus often violate practical implementation constraints on controller order. This deficiency is especially highlighted when considering control-design for high-order systems such as flexible space structures. This deficiency motivated the development of techniques that enable the design of optimal controllers whose dimension is less than that of the design plant. A homotopy approach based on the optimal projection equations that characterize the necessary conditions for optimal reduced-order control. Homotopy algorithms have global convergence properties and hence do not require that the initializing reduced-order controller be close to the optimal reduced-order controller to guarantee convergence. However, the homotopy algorithm previously developed for solving the optimal projection equations has sublinear convergence properties and the convergence slows at higher authority levels and may fail. A new homotopy algorithm for synthesizing optimal reduced-order controllers for discrete-time systems is described. Unlike the previous homotopy approach, the new algorithm is a gradient-based, parameter optimization formulation and was implemented in MATLAB. The results reported may offer the foundation for a reliable approach to optimal, reduced-order controller design.

Collins, Emmanuel G., Jr.↗

Interlaminar stress analysis of dropped-ply laminated plates and shells by a mixed method

A mixed method of approximation based on Reissner's variational principle is developed for the linear analysis of interlaminar stresses in laminated composites, with special interest in laminates that contain terminated internal plies (dropped-ply laminates). Two models are derived, one for problems of generalized plane deformation and the other for the axisymmetric response of shells of revolution. A layerwise approach is taken in which the stress field is assumed with an explicit dependence on the thickness coordinate in each layer. The dependence of the stress field on the thickness coordinate is determined such that the three-dimensional equilibrium equations are satisfied by the approximation. The solution domain is reduced to one dimension by integration through the thickness. Continuity of tractions and displacements between layers is imposed. The governing two-point boundary value problem is composed of a system of both differential and algebraic equations (DAE's) and their associated boundary conditions. Careful evaluation of the system of DAE's was required to arrive at a form that allowed application of a one-step finite difference approximation. A two-stage Gauss implicit Runge-Kutta finite difference scheme was used for the solution because of its relatively high degree of accuracy. Patch tests of the two models revealed problems with solution accuracy for the axisymmetric model of a cylindrical shell loaded by internal pressure. Parametric studies of dropped-ply laminate characteristics and their influence on the interlaminar stresses were performed using the generalized plane deformation model. Eccentricity of the middle surface of the laminate through the ply drop-off was found to have a minimal effect on the interlaminar stresses under longitudinal compression, transverse tension, and in-plane shear. A second study found the stiffness change across the ply termination to have a much greater influence on the interlaminar stresses.

Harrison, Peter N.↗