Scholarly Works, Computational Science Laboratory

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  • A non-smooth dynamics framework for simulating frictionless spatial joints with clearances
    Real-world multibody systems do not have ideal joints; most joints have some clearance. The clearance allows the connected bodies to undergo a misalignment, and the resulting dynamics is governed by the contacts thus formed. Two approaches are typically taken to deal with con- tacts: the commonly used continuous dynamics approaches assume the Hertzian nature of the contact modeled by nonlinear unilateral spring- damper elements; while the non-smooth dynamics approach results in a complementarity problem. This paper employs a non-smooth dynam- ics approach to develop a coherent framework for the simulation of multibody systems having frictionless joints with clearances. Because clearances are of small magnitude relative to the dimensions of the mechanical components, the nature of the contact in the joints is assumed to be inelastic. Using this assumption and the general non-smooth dynamics framework, the parametric formulations for cylindrical, prismatic, and revolute joints with clearances are derived. The equations of motion are formulated, and their time-discretized counterparts are cast as a nonlinear programming problem. The proposed scheme also enforces normalization constraint on Euler parameters, in contrast to state-of- the-art methods, that is conducive to stability of the solution, for a suitable range of step-sizes. In addition, a variable time-stepping scheme is introduced, that includes the step-size as an extra variable in the opti- mization and its stability properties are discussed. The versatility of the proposed framework is demonstrated through numerical experiments.
  • Parametric formulations of spatial joints with clearances: A non-smooth dynamics approach
    Chaturvedi, Ekansh; Sandu, Adrian; Sandu, Corina (Virginia Tech, 2023-05-15)
    The conventional approach of simulating multibody dynamic systems treats the joint interfaces as ideal, that means that the bodies are in absolute alignment with each other in the desired relative directions of motion. However, in real life systems the clearances between the bodies allow the bodies to undergo a certain misalignment and the dynamics is governed by the contacts thus formed. Contact detection and evaluation of contact forces is yet another problem that needs to be addressed. Popular approaches assume the Hertzian nature of the contact and thus evaluate contact forces using nonlinear unilateral spring-damper elements. This approach results in very stiff differential algebraic equations and hence make the numerical integration computationally expensive. Furthermore, the Hertzian approach does not address truly elastic or truly inelastic nature of the contact. This work describes the parametric formulations for fundamental spatial joints with clearances and the non-smooth dynamics approach to solve the resulting equations of motion. The sets of spatial joint expressions for cylindrical, prismatic and revolute joints, and the non-smooth dynamics formulations are derived, considering their interdependence with great care. Further, the nature of the contact with clearances is discussed. The formulation is demonstrated through three case-studies and a detailed analysis of the results is presented. Additionally, a differentiation with respect to the ideal joint counterpart of the revolute joint case study is presented using tangent space ordinary differential equation formulation.
  • Linearly Implicit Multistep Methods for Time Integration
    Glandon, Steven R.; Narayanamurthi, Mahesh; Sandu, Adrian (Society for Industrial & Applied Mathematics (SIAM), 2022-12)
    Time integration methods for solving initial value problems are an important component of many scientific and engineering simulations. Implicit time integrators are desirable for their stability properties, which significantly relax restrictions on timestep size. However, implicit methods require solutions to one or more systems of nonlinear equations at each timestep, which for large simulations can be prohibitively expensive. This paper introduces a new family of linearly implicit multistep methods (Limm), which only requires the solution of one linear system per timestep. Order conditions and stability theory for these methods are presented, as well as design and implementation considerations. Practical methods of order up to five are developed that have similar error coefficients, but improved stability regions, when compared to the widely used BDF methods. Numerical testing of a self-starting variable stepsize and variable order implementation of the new Limm methods shows measurable performance improvement over a similar BDF implementation.
  • A Fast Time-Stepping Strategy for Dynamical Systems Equipped With a Surrogate Model
    Roberts, Steven; Popov, Andrey A.; Sarshar, Arash; Sandu, Adrian (Society for Industrial & Applied Mathematics (SIAM), 2022-01-01)
    Simulation of complex dynamical systems arising in many applications is computationally challenging due to their size and complexity. Model order reduction, machine learning, and other types of surrogate modeling techniques offer cheaper and simpler ways to describe the dynamics of these systems but are inexact and introduce additional approximation errors. In order to overcome the computational difficulties of the full complex models, on one hand, and the limitations of surrogate models, on the other, this work proposes a new accelerated time-stepping strategy that combines information from both. This approach is based on the multirate infinitesimal general-structure additive Runge–Kutta framework. The inexpensive surrogate model is integrated with a small time step to guide the solution trajectory, and the full model is treated with a large time step to occasionally correct for the surrogate model error and ensure convergence. We provide a theoretical error analysis, and several numerical experiments, to show that this approach can be significantly more efficient than using only the full or only the surrogate model for the integration.
  • MATLODE: A MATLAB ODE solver and sensitivity analysis toolbox
    D'Augustine, Anthony; Sandu, Adrian (2016)
  • A stochastic covariance shrinkage approach to particle rejuvenation in the ensemble transform particle filter
    Popov, Andrey A.; Subrahmanya, Amit N.; Sandu, Adrian (Copernicus, 2022-06-22)
    Rejuvenation in particle filters is necessary to prevent the collapse of the weights when the number of particles is insufficient to properly sample the high-probability regions of the state space. Rejuvenation is often implemented in a heuristic manner by the addition of random noise that widens the support of the ensemble. This work aims at improving canonical rejuvenation methodology by the introduction of additional prior information obtained from climatological samples; the dynamical particles used for importance sampling are augmented with samples obtained from stochastic covariance shrinkage. A localized variant of the proposed method is developed. Numerical experiments with the Lorenz '63 model show that modified filters significantly improve the analyses for low dynamical ensemble sizes. Furthermore, localization experiments with the Lorenz '96 model show that the proposed methodology is extendable to larger systems.
  • Multifidelity Ensemble Kalman Filtering Using Surrogate Models Defined by Theory-Guided Autoencoders
    Popov, Andrey A.; Sandu, Adrian (Frontiers, 2022-06-02)
    Data assimilation is a Bayesian inference process that obtains an enhanced understanding of a physical system of interest by fusing information from an inexact physics-based model, and from noisy sparse observations of reality. The multifidelity ensemble Kalman filter (MFEnKF) recently developed by the authors combines a full-order physical model and a hierarchy of reduced order surrogate models in order to increase the computational efficiency of data assimilation. The standard MFEnKF uses linear couplings between models, and is statistically optimal in case of Gaussian probability densities. This work extends the MFEnKF into to make use of a broader class of surrogate model such as those based on machine learning methods such as autoencoders non-linear couplings in between the model hierarchies. We identify the right-invertibility property for autoencoders as being a key predictor of success in the forecasting power of autoencoder-based reduced order models. We propose a methodology that allows us to construct reduced order surrogate models that are more accurate than the ones obtained via conventional linear methods. Numerical experiments with the canonical Lorenz'96 model illustrate that nonlinear surrogates perform better than linear projection-based ones in the context of multifidelity ensemble Kalman filtering. We additionality show a large-scale proof-of-concept result with the quasi-geostrophic equations, showing the competitiveness of the method with a traditional reduced order model-based MFEnKF.
  • Reinforcement Learning for Self-adapting Time Discretizations of Complex Systems
    Gallagher, Conor Dietrich (Virginia Tech, 2021-08-27)
    The overarching goal of this project is to develop intelligent, self-adapting numerical algorithms for the time discretization of complex real-world problems with Q-Learning methodologies. The specific application is ordinary differential equations which can resolve problems in mathematics, social and natural sciences, but which usually require approximations to solve because direct analytical solutions are rare. Using the traditional Brusellator and Lorenz differential equations as test beds, this research develops models to determine reward functions and dynamically tunes controller parameters that minimize both the error and number of steps required for approximate mathematical solutions. Our best reward function is based on an error that does not overly punish rejected states. The Alpha-Beta Adjustment and Safety Factor Adjustment Model is the most efficient and accurate method for solving these mathematical problems. Allowing the model to change the alpha/beta value and safety factor by small amounts provides better results than if the model chose values from discrete lists. This method shows potential for training dynamic controllers with Reinforcement Learning.
  • Combining Data-driven and Theory-guided Models in Ensemble Data Assimilation
    Popov, Andrey Anatoliyevich (Virginia Tech, 2022-08-23)
    There once was a dream that data-driven models would replace their theory-guided counterparts. We have awoken from this dream. We now know that data cannot replace theory. Data-driven models still have their advantages, mainly in computational efficiency but also providing us with some special sauce that is unreachable by our current theories. This dissertation aims to provide a way in which both the accuracy of theory-guided models, and the computational efficiency of data-driven models can be combined. This combination of theory-guided and data-driven allows us to combine ideas from a much broader set of disciplines, and can help pave the way for robust and fast methods.
  • Linearly Implicit General Linear Methods
    Sarshar, Arash; Roberts, Steven; Sandu, Adrian (2021-12-01)
    Linearly implicit Runge–Kutta methods provide a fitting balance of implicit treat- ment of stiff systems and computational cost. In this paper we extend the class of linearly implicit Runge–Kutta methods to include multi-stage and multi-step methods. We provide the order con- dition theory to achieve high stage order and overall accuracy while admitting arbitrary Jacobians. Several classes of linearly implicit general linear methods (GLMs) are discussed based on existing families such as type 2 and type 4 GLMs, two-step Runge–Kutta methods, parallel IMEX GLMs, and BDF methods. We investigate the stability implications for stiff problems and provide numerical studies for the behavior of our methods compared to linearly implicit Runge–Kutta methods. Our experiments show nominal order of convergence in test cases where Rosenbrock methods suffer from order reduction.
  • Physics-informed neural networks for PDE-constrained optimization and control
    Barry-Straume, Jostein; Sarshar, Arash; Popov, Andrey A.; Sandu, Adrian (2022-05-06)
    A fundamental problem of science is designing optimal control policies that manipulate a given environment into producing the desired outcome. Control PhysicsInformed Neural Networks simultaneously solve a given system state, and its respective optimal control, in a one-stage framework that conforms to the physical laws of the system. Prior approaches use a two-stage framework that models and controls a system sequentially, whereas Control PINNs incorporate the required optimality conditions in their architecture and loss function. The success of Control PINNs is demonstrated by solving the following open-loop optimal control problems: (i) an analytical problem (ii) a one-dimensional heat equation, and (iii) a two-dimensional predator-prey problem.
  • Linearly implicit GARK schemes
    Sandu, Adrian; Guenther, Michael; Roberts, Steven (Elsevier, 2021-03-01)
    Systems driven by multiple physical processes are central to many areas of science and engineering. Time discretization of multiphysics systems is challenging, since different processes have different levels of stiffness and characteristic time scales. The multimethod approach discretizes each physical process with an appropriate numerical method; the methods are coupled appropriately such that the overall solution has the desired accuracy and stability properties. The authors developed the general-structure additive Runge–Kutta (GARK) framework, which constructs multimethods based on Runge–Kutta schemes. This paper constructs the new GARK-ROS/GARK-ROW families of multimethods based on linearly implicit Rosenbrock/Rosenbrock-W schemes. For ordinary differential equation models, we develop a general order condition theory for linearly implicit methods with any number of partitions, using exact or approximate Jacobians. We generalize the order condition theory to two-way partitioned index-1 differential-algebraic equations. Applications of the framework include decoupled linearly implicit, linearly implicit/explicit, and linearly implicit/implicit methods. Practical GARK-ROS and GARK-ROW schemes of order up to four are constructed.
  • Machine learning based algorithms for uncertainty quantification in numerical weather prediction models
    Moosavi, Azam; Rao, Vishwas; Sandu, Adrian (Elsevier, 2021-03-01)
    Complex numerical weather prediction models incorporate a variety of physical processes, each described by multiple alternative physical schemes with specific parameters. The selection of the physical schemes and the choice of the corresponding physical parameters during model configuration can significantly impact the accuracy of model forecasts. There is no combination of physical schemes that works best for all times, at all locations, and under all conditions. It is therefore of considerable interest to understand the interplay between the choice of physics and the accuracy of the resulting forecasts under different conditions. This paper demonstrates the use of machine learning techniques to study the uncertainty in numerical weather prediction models due to the interaction of multiple physical processes. The first problem addressed herein is the estimation of systematic model errors in output quantities of interest at future times, and the use of this information to improve the model forecasts. The second problem considered is the identification of those specific physical processes that contribute most to the forecast uncertainty in the quantity of interest under specified meteorological conditions. In order to address these questions we employ two machine learning approaches, random forests and artificial neural networks. The discrepancies between model results and observations at past times are used to learn the relationships between the choice of physical processes and the resulting forecast errors. Numerical experiments are carried out with the Weather Research and Forecasting (WRF) model. The output quantity of interest is the model precipitation, a variable that is both extremely important and very challenging to forecast. The physical processes under consideration include various micro-physics schemes, cumulus parameterizations, short wave, and long wave radiation schemes. The experiments demonstrate the strong potential of machine learning approaches to aid the study of model errors.
  • Partitioned exponential methods for coupled multiphysics systems
    Narayanamurthi, Mahesh; Sandu, Adrian (Elsevier, 2021-03-01)
    Multiphysics problems involving two or more coupled physical phenomena are ubiquitous in science and engineering. This work develops a new partitioned exponential approach for the time integration of multiphysics problems. After a possible semi-discretization in space, the class of problems under consideration is modeled by a system of ordinary differential equations where the right-hand side is a summation of two component functions, each corresponding to a given set of physical processes. The partitioned-exponential methods proposed herein evolve each component of the system via an exponential integrator, and information between partitions is exchanged via coupling terms. The traditional approach to constructing exponential methods, based on the variation-of-constants formula, is not directly applicable to partitioned systems. Rather, our approach to developing new partitioned-exponential families is based on a general-structure additive formulation of the schemes. Two method formulations are considered, one based on a linear-nonlinear splitting of the right hand component functions, and another based on approximate Jacobians. The paper develops classical (non-stiff) order conditions theory for partitioned exponential schemes based on particular families of T-trees and B-series theory. Several practical methods of third order are constructed that extend the Rosenbrock-type and EPIRK families of exponential integrators. Several implementation optimizations specific to the application of these methods to reaction-diffusion systems are also discussed. Numerical experiments reveal that the new partitioned-exponential methods can perform better than traditional unpartitioned exponential methods on some problems.
  • Symplectic GARK methods for Hamiltonian systems
    Guenther, Michael; Sandu, Adrian; Zanna, Antonella (2021-03-06)
    Generalized Additive Runge-Kutta schemes have shown to be a suitable tool for solving ordinary differential equations with additively partitioned right-hand sides. This work generalizes these GARK schemes to symplectic GARK schemes for additively partitioned Hamiltonian systems. In a general setting, we derive conditions for symplecticeness, as well as symmetry and time-reversibility. We show how symplectic and symmetric schemes can be constructed based on schemes which are only symplectic. Special attention is given to the special case of partitioned schemes for Hamiltonians split into multiple potential and kinetic energies. Finally we show how symplectic GARK schemes can use efficiently different time scales and evaluation costs for different potentials by using different order for these parts.
  • Subspace adaptivity in Rosenbrock-Krylov methods for the time integration of initial value problems
    Tranquilli, Paul; Glandon, Ross; Sandu, Adrian (Elsevier, 2021-03-15)
    The Rosenbrock–Krylov family of time integration schemes is an extension of Rosenbrock-W methods that employs a specific Krylov based approximation of the linear system solutions arising within each stage of the integrator. This work proposes an extension of Rosenbrock–Krylov methods to address stability questions which arise for methods making use of inexact linear system solution strategies. Two approaches for improving the stability and efficiency of Rosenbrock–Krylov methods are proposed, one through direct control of linear system residuals and the second through a novel extension of the underlying Krylov space to include stage right hand side vectors. Rosenbrock–Krylov methods employing the new approaches show a substantial improvement in computational efficiency relative to prior implementations.
  • Alternating directions implicit integration in a general linear method framework
    Sarshar, Arash; Roberts, Steven; Sandu, Adrian (Elsevier, 2021-05-15)
    Alternating Directions Implicit (ADI) integration is an operator splitting approach to solve parabolic and elliptic partial differential equations in multiple dimensions based on solving sequentially a set of related one-dimensional equations. Classical ADI methods have order at most two, due to the splitting errors. Moreover, when the time discretization of stiff one-dimensional problems is based on Runge–Kutta schemes, additional order reduction may occur. This work proposes a new ADI approach based on the partitioned General Linear Methods framework. This approach allows the construction of high order ADI methods. Due to their high stage order, the proposed methods can alleviate the order reduction phenomenon seen with other schemes. Numerical experiments are shown to provide further insight into the accuracy, stability, and applicability of these new methods.
  • Multirate implicit Euler schemes for a class of differential-algebraic equations of index-1
    Hachtel, Christoph; Bartel, Andreas; Guenther, Michael; Sandu, Adrian (Elsevier, 2021-05-15)
    Systems of differential equations which consist of subsystems with widely different dynamical behaviour can be integrated by multirate time integration schemes to increase the efficiency. These schemes allow the usage of inherent step sizes according to the dynamical properties of the subsystem. In this paper, we extend the multirate implicit Euler method to semi-explicit differential–algebraic equations of index-1 where the algebraic constraints only occur in the slow changing subsystem. We discuss different coupling approaches and show that consistency and convergence order 1 can be reached. Numerical experiments validate the analytical results.
  • Investigation of Nonlinear Model Order Reduction of the Quasigeostrophic Equations through a Physics-Informed Convolutional Autoencoder
    Cooper, Rachel; Popov, Andrey A.; Sandu, Adrian (2021-08-27)
    Reduced order modeling (ROM) is a field of techniques that approximates complex physics-based models of real-world processes by inexpensive surrogates that capture important dynamical characteristics with a smaller number of degrees of freedom. Traditional ROM techniques such as proper orthogonal decomposition (POD) focus on linear projections of the dynamics onto a set of spectral features. In this paper we explore the construction of ROM using autoencoders (AE) that perform nonlinear projections of the system dynamics onto a low dimensional manifold learned from data. The approach uses convolutional neural networks (CNN) to learn spatial features as opposed to spectral, and utilize a physics informed (PI) cost function in order to capture temporal features as well. Our investigation using the quasi-geostrophic equations reveals that while the PI cost function helps with spatial reconstruction, spatial features are less powerful than spectral features, and that construction of ROMs through machine learning-based methods requires significant investigation into novel non-standard methodologies.
  • A Stochastic Covariance Shrinkage Approach to Particle Rejuvenation in the Ensemble Transform Particle Filter
    Popov, Andrey A.; Subrahmanya, Amit N.; Sandu, Adrian (2021-09-20)
    Rejuvenation in particle filters is necessary to prevent the collapse of the weights when the number of particles is insufficient to sample the high probability regions of the state space. Rejuvenation is often implemented in a heuristic manner by the addition of stochastic samples that widen the support of the ensemble. This work aims at improving canonical rejuvenation methodology by the introduction of additional prior information obtained from climatological samples; the dynamical particles used for importance sampling are augmented with samples obtained from stochastic covariance shrinkage. The ensemble transport particle filter, and its second order variant, are extended with the proposed rejuvenation approach. Numerical experiments show that modified filters significantly improve the analyses for low dynamical ensemble sizes.