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At least 361 records · Page 20

Machine Learned Empirical Numerical Integrator from Simulated Data

Recently, a number of state-of-the-art surrogate machine learning (ML) models have been designed for global weather and climate prediction, which have been trained using reanalysis data products. Reanalysis data products are constructed using numerical model simulations that combine numerical integration of partial differential equations and parameterization schemes. These products are typically only archived and made available using coarsened spatial and temporal resolutions. This study explores the impact of the numerical generation methods used to produce the training datasets and the temporal resolution of those datasets on machine learning surrogate models. Using the nonlinear vector autoregression (NVAR) machine as an explainable ML technique, simple dynamical systems are emulated with ML models trained on data produced by three classical numerical integration schemes. NVAR is validated as a skillful ML method, capable of producing accurate predictions and, more importantly, reconstructing both the underlying dynamics and the numerical integration scheme used to generate the training data. However, the machine fails to generalize predictions on unseen test data generated by different numerical integration schemes, despite the underlying dynamical system being the same. This result provides a word of caution for the growing field of machine learning emulation of weather and climate dynamics. Furthermore, we illustrate using NVAR that training on temporally coarsened data may increase the required complexity of ML models and potentially introduce new numerical challenges. Finally, we discover that empirical integration schemes with arbitrary time-stepping sizes can be constructed directly from the data, which implies a potential for the development of empirical numerical integration schemes.

54 ENVIRONMENTAL SCIENCES↗

Stabilization of Hypersonic Boundary Layers by Linear and Nonlinear Optimal Perturbations

The effect of stationary, finite-amplitude, linear and nonlinear optimal perturbations on the modal disturbance growth in a Mach 6 axisymmetric flow over a 7 deg. half-angle cone with 0:126 mm nose radius and 0:305 m length is investigated. The freestream parameters (M = 6, Re(exp 1) = 18 x 10(exp. 6) /m) are selected to match the flow conditions of a previous experiment in the VKI H3 hypersonic tunnel. Plane-marching parabolized stability equations are used in conjunction with a partial-differential equation based planar eigenvalue analysis to characterize the boundary layer instability in the presence of azimuthally periodic streaks. The streaks are observed to stabilize nominally planar Mack mode instabilities, although oblique Mack mode and first-mode disturbances are destabilized. Experimentally measured transition onset in the absence of any streaks correlates with an amplification factor of N = 6 for the planar Mack modes. For high enough streak amplitudes, the transition threshold of N = 6 is not reached by the Mack mode instabilities within the length of the cone; however, subharmonic first-mode instabilities, which are destabilized by the presence of the streaks, do reach N = 6 near the end of the cone. The highest stabilization is observed at streak amplitudes of approximately 20 percent of the freestream velocity. Because the use of initial disturbance profiles based on linear optimal growth theory may yield suboptimal control in the context of nonlinear streaks, the computational predictions are extended to nonlinear optimal growth theory. Results show that by using nonlinearly optimal perturbation leads to slightly enhanced stabilization of plane Mack mode disturbances as well as reduced destabilization of subharmonic first-mode disturbances.

Incompressible boundary layer↗

A theoretical study of the acoustic impedance of orifices in the presence of a steady grazing flow

An analysis of the oscillatory fluid flow in the vicinity of a circular orifice with a steady grazing flow is presented. The study is similar to that of Hersh and Rogers but with the addition of the grazing flow. Starting from the momentum and continuity equations, a considerably simplified system of partial differential equations is developed with the assumption that the flow can be described by an oscillatory motion superimposed upon the known steady flow. The equations are seen to be linear in the region where the grazing flow effects are dominant, and a solution and the resulting orifice impedance are presented for this region. The nonlinearity appears to be unimportant for the usual conditions found in aircraft noise suppressors. Some preliminary conclusions of the study are that orifice resistance is directly proportional to grazing flow velocity (known previously from experimental data) and that the orifice inductive (mass reactance) end correction is not a function of grazing flow. This latter conclusion is contrary to the widely held notion that grazing flow removes the effect of the orifice inductive end correction. This conclusion also implies that the experimentally observed total inductance reduction with grazing flow might be in the flow within the orifice rather than in the end correction.

Rice, E. J.↗

Spectral methods for time dependent partial differential equations

The theory of spectral methods for time dependent partial differential equations is reviewed. When the domain is periodic Fourier methods are presented while for nonperiodic problems both Chebyshev and Legendre methods are discussed. The theory is presented for both hyperbolic and parabolic systems using both Galerkin and collocation procedures. While most of the review considers problems with constant coefficients the extension to nonlinear problems is also discussed. Some results for problems with shocks are presented.

Gottlieb, D.↗

Kodiak: An Implementation Framework for Branch and Bound Algorithms

Recursive branch and bound algorithms are often used to refine and isolate solutions to several classes of global optimization problems. A rigorous computation framework for the solution of systems of equations and inequalities involving nonlinear real arithmetic over hyper-rectangular variable and parameter domains is presented. It is derived from a generic branch and bound algorithm that has been formally verified, and utilizes self-validating enclosure methods, namely interval arithmetic and, for polynomials and rational functions, Bernstein expansion. Since bounds computed by these enclosure methods are sound, this approach may be used reliably in software verification tools. Advantage is taken of the partial derivatives of the constraint functions involved in the system, firstly to reduce the branching factor by the use of bisection heuristics and secondly to permit the computation of bifurcation sets for systems of ordinary differential equations. The associated software development, Kodiak, is presented, along with examples of three different branch and bound problem types it implements.

Smith, Andrew P.↗

On the convergence of certain finite-difference schemes by an inverse-matrix method

The inverse-matrix method of analyzing the convergence of the solution of a given system of finite-difference equations to the solution of the corresponding system of partial-differential equations is discussed and generalized. The convergence properties of a time- and space-centered differencing of the diffusion equation are analyzed as well as a staggered grid differencing of the Cauchy-Riemann equations. These two schemes are significant since they serve as simplified model algorithms for two recently developed methods used to calculate nonlinear aerodynamic flows.

Steger, J. L.↗

Lyapunov exponents for infinite dimensional dynamical systems

Classically it was held that solutions to deterministic partial differential equations (i.e., ones with smooth coefficients and boundary data) could become random only through one mechanism, namely by the activation of more and more of the infinite number of degrees of freedom that are available to such a system. It is only recently that researchers have come to suspect that many infinite dimensional nonlinear systems may in fact possess finite dimensional chaotic attractors. Lyapunov exponents provide a tool for probing the nature of these attractors. This paper examines how these exponents might be measured for infinite dimensional systems.

Mhuiris, Nessan Mac Giolla↗

Transient responses of phosphoric acid fuel cell power plant system

An analytical and computerized study of the steady state and transient response of a phosphoric acid fuel cell (PAFC) system was completed. Parametric studies and sensitivity analyses of the PAFC system's operation were accomplished. Four non-linear dynamic models of the fuel cell stack, reformer, shift converters, and heat exchangers were developed based on nonhomogeneous non-linear partial differential equations, which include the material, component, energy balance, and electrochemical kinetic features. Due to a lack of experimental data for the dynamic response of the components only the steady state results were compared with data from other sources, indicating reasonably good agreement. A steady state simulation of the entire system was developed using, nonlinear ordinary differential equations. The finite difference method and trial-and-error procedures were used to obtain a solution. Using the model, a PAFC system, that was developed under NASA Grant, NCC3-17, was improved through the optimization of the heat exchanger network. Three types of cooling configurations for cell plates were evaluated to obtain the best current density and temperature distributions. The steady state solutions were used as the initial conditions in the dynamic model. The transient response of a simplified PAFC system, which included all of the major components, subjected to a load change was obtained. Due to the length of the computation time for the transient response calculations, analysis on a real-time computer was not possible. A simulation of the real-time calculations was developed on a batch type computer. The transient response characteristics are needed for the optimization of the design and control of the whole PAFC system. All of the models, procedures and simulations were programmed in Fortran and run on IBM 370 computers at Cleveland State University and the NASA Lewis Research Center.

Lu, Cheng-Yi↗

Model Predictive Optimal Control of a Time-Delay Distributed-Parameter Systems

This paper presents an optimal control method for a class of distributed-parameter systems governed by first order, quasilinear hyperbolic partial differential equations that arise in many physical systems. Such systems are characterized by time delays since information is transported from one state to another by wave propagation. A general closed-loop hyperbolic transport model is controlled by a boundary control embedded in a periodic boundary condition. The boundary control is subject to a nonlinear differential equation constraint that models actuator dynamics of the system. The hyperbolic equation is thus coupled with the ordinary differential equation via the boundary condition. Optimality of this coupled system is investigated using variational principles to seek an adjoint formulation of the optimal control problem. The results are then applied to implement a model predictive control design for a wind tunnel to eliminate a transport delay effect that causes a poor Mach number regulation.

Nguyen, Nhan↗

PETSc/TAO Users Manual V.3.21

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and optimizers that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started ). The library is organized hierarchically, enabling users to employ the abstraction level most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users.

97 MATHEMATICS AND COMPUTING↗

Pyomo.DOE: An open-source package for model-based design of experiments in Python

Predictive mathematical models are a cornerstone of science and engineering. Yet selecting, calibrating, and validating said science-based models often remains an art in practice. Model-based design of experiments (MBDoE) provides a systematic framework to maximize information gain from experiments while minimizing time and resource costs. But MBDoE remains limited to niche application areas, in part because practitioners must integrate expertise in statistics, computational optimization, and modeling. To help reduce this barrier, we introduce Pyomo.DOE, an open-source package for MBDoE. Pyomo.DOE uses a nonlinear sensitivity analysis code k_aug to quickly approximate the Fisher information matrix and leverages a new stochastic programming abstraction. We demonstrate Pyomo.DOE with the first application of MBDoE to fixed-bed breakthrough experiments, which highlights the power of Pyomo.DOE to quantify the value of experimental modifications a priori for large-scale partial differential-algebraic equation (PDAE) models. Here we also provide a mathematical primer on MBDoE targeted at general chemical engineers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗

Nonlinear filtering for spacecraft attitude estimation

Nonlinear filtering techniques are applied to spacecraft attitude estimation using quaternion parameterization for the attitude kinematics. By replacing the angular velocity vector by the gyro output vector, a state dependent noise vector is introduced in the seven-dimensional system equations. The resulting conditional probability density function from the Ito differential rule is governed by the Fokker Planck partial differential equation which is approximated by the second order mean and covariance differential equations. In order to minimize computer loading, the covariance propagation is carried out in six-dimensional state space using a matrix transformation. The star tracker data is used to update the covariance matrix in the seven-dimensional space. The algorithm is simulated for an earth pointing spacecraft mission, using Monte Carlo samples of gyro and star measurements. The performance of the second order filter is compared with the extended Kalman Filter through several simulation runs and drift rates have been identified.

Vathsal, S.↗

Analysis of discretization errors in LES

All numerical simulations of turbulence (DNS or LES) involve some discretization errors. The integrity of such simulations therefore depend on our ability to quantify and control such errors. In the classical literature on analysis of errors in partial differential equations, one typically studies simple linear equations (such as the wave equation or Laplace's equation). The qualitative insight gained from studying such simple situations is then used to design numerical methods for more complex problems such as the Navier-Stokes equations. Though such an approach may seem reasonable as a first approximation, it should be recognized that strongly nonlinear problems, such as turbulence, have a feature that is absent in linear problems. This feature is the simultaneous presence of a continuum of space and time scales. Thus, in an analysis of errors in the one dimensional wave equation, one may, without loss of generality, rescale the equations so that the dependent variable is always of order unity. This is not possible in the turbulence problem since the amplitudes of the Fourier modes of the velocity field have a continuous distribution. The objective of the present research is to provide some quantitative measures of numerical errors in such situations. Though the focus of this work is LES, the methods introduced here can be just as easily applied to DNS. Errors due to discretization of the time-variable are neglected for the purpose of this analysis.

Ghosal, Sandip↗

Nonlinear Waves and Particle Heating in the Auroral Ionosphere

In the two year period, the researchers have developed innovative 2-D simulation codes for modeling the interaction between electron beams and plasma waves and particles in the auroral ionosphere. These new simulations include kinetic wave particles as well as wave-wave interactions near and above approximately 500 km. The principal numerical model consists of partial-differential equations which evolve large amplitude magnetized 2-D Langmuir waves self-consistently with the electron distribution function. Progress was also made in developing 2-D Particle in Cell (PIC) codes.

Goldman, Martin↗

A mixed finite difference/Galerkin method for three-dimensional Rayleigh-Benard convection

A fast and accurate numerical method, for nonlinear conservation equation systems whose solutions are periodic in two of the three spatial dimensions, is presently implemented for the case of Rayleigh-Benard convection between two rigid parallel plates in the parameter region where steady, three-dimensional convection is known to be stable. High-order streamfunctions secure the reduction of the system of five partial differential equations to a system of only three. Numerical experiments are presented which verify both the expected convergence rates and the absolute accuracy of the method.

Buell, Jeffrey C.↗

Quantum-inspired method for solving the Vlasov-Poisson equations

Kinetic simulations of collisionless (or weakly collisional) plasmas using the Vlasov equation are often infeasible due to high-resolution requirements and the exponential scaling of computational cost with respect to dimension. Recently, it has been proposed that matrix product state (MPS) methods, a quantum-inspired but classical algorithm, can be used to solve partial differential equations with exponential speed-up, provided that the solution can be compressed and efficiently represented as a MPS within some tolerable error threshold. Here, in this work, we explore the practicality of MPS methods for solving the Vlasov-Poisson equations for systems with one coordinate in space and one coordinate in velocity, and find that important features of linear and nonlinear dynamics, such as damping or growth rates and saturation amplitudes, can be captured while compressing the solution significantly. Furthermore, by comparing the performance of different mappings of the distribution functions onto the MPS, we develop an intuition of the MPS representation and its behavior in the context of solving the Vlasov-Poisson equations, which will be useful for extending these methods to higher-dimensional problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Scalable Algorithms for Inverse Problems With High-Dimensional Parameter Spaces

Inverse problems, which involve inferring unknown parameters from observed data, present significant computational challenges, especially in large-scale settings with high-dimensional unknown parameters and nonlinear relationships between the unknowns and observations. Bayesian inference provides an approach for addressing these problems, often relying on sequential sampling methods like Markov chain Monte Carlo (MCMC) to approximate the posterior distribution of the parameters. However, MCMC methods become computationally demanding as the dimensionality of the problem increases, particularly in large-scale systems where likelihood evaluations rely on solving partial differential equations (PDEs) on large spatial domains with finely resolved meshes. To overcome these limitations, recent advancements have focused on designing scalable computa tional techniques – for both PDE simulations and sampling strategies – to make Bayesian methods feasible for high-dimensional problems.

97 MATHEMATICS AND COMPUTING↗