Computational Science Laboratory
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The mission of the Computational Science Laboratory (CSL) is to
develop innovative computational solutions for complex real-world problems, and to
foster a productive research and education environment emphasizing collaboration and innovation.
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Browsing Computational Science Laboratory by Author "Borggaard, Jeffrey T."
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- Adjoint-based space-time adaptive solution algorithms for sensitivity analysis and inverse problemsAlexe, Mihai (Virginia Tech, 2011-03-18)Adaptivity in both space and time has become the norm for solving problems modeled by partial differential equations. The size of the discretized problem makes uniformly refined grids computationally prohibitive. Adaptive refinement of meshes and time steps allows to capture the phenomena of interest while keeping the cost of a simulation tractable on the current hardware. Many fields in science and engineering require the solution of inverse problems where parameters for a given model are estimated based on available measurement information. In contrast to forward (regular) simulations, inverse problems have not extensively benefited from the adaptive solver technology. Previous research in inverse problems has focused mainly on the continuous approach to calculate sensitivities, and has typically employed fixed time and space meshes in the solution process. Inverse problem solvers that make exclusive use of uniform or static meshes avoid complications such as the differentiation of mesh motion equations, or inconsistencies in the sensitivity equations between subdomains with different refinement levels. However, this comes at the cost of low computational efficiency. More efficient computations are possible through judicious use of adaptive mesh refinement, adaptive time steps, and the discrete adjoint method. This dissertation develops a complete framework for fully discrete adjoint sensitivity analysis and inverse problem solutions, in the context of time dependent, adaptive mesh, and adaptive step models. The discrete framework addresses all the necessary ingredients of a state–of–the–art adaptive inverse solution algorithm: adaptive mesh and time step refinement, solution grid transfer operators, a priori and a posteriori error analysis and estimation, and discrete adjoints for sensitivity analysis of flux–limited numerical algorithms.
- Large-Scale Simulations Using First and Second Order Adjoints with Applications in Data AssimilationZhang, Lin (Virginia Tech, 2007-06-09)In large-scale air quality simulations we are interested in the influence factors which cause changes of pollutants, and optimization methods which improve forecasts. The solutions to these problems can be achieved by incorporating adjoint models, which are efficient in computing the derivatives of a functional with respect to a large number of model parameters. In this research we employ first order adjoints in air quality simulations. Moreover, we explore theoretically the computation of second order adjoints for chemical transport models, and illustrate their feasibility in several aspects. We apply first order adjoints to sensitivity analysis and data assimilation. Through sensitivity analysis, we can discover the area that has the largest influence on changes of ozone concentrations at a receptor. For data assimilation with optimization methods which use first order adjoints, we assess their performance under different scenarios. The results indicate that the L-BFGS method is the most efficient. Compared with first order adjoints, second order adjoints have not been used to date in air quality simulation. To explore their utility, we show the construction of second order adjoints for chemical transport models and demonstrate several applications including sensitivity analysis, optimization, uncertainty quantification, and Hessian singular vectors. Since second order adjoints provide second order information in the form of Hessian-vector product instead of the entire Hessian matrix, it is possible to implement applications for large-scale models which require second order derivatives. Finally, we conclude that second order adjoints for chemical transport models are computationally feasible and effective.
- Polynomial Chaos Approaches to Parameter Estimation and Control Design for Mechanical Systems with Uncertain ParametersBlanchard, Emmanuel (Virginia Tech, 2010-03-26)Mechanical systems operate under parametric and external excitation uncertainties. The polynomial chaos approach has been shown to be more efficient than Monte Carlo approaches for quantifying the effects of such uncertainties on the system response. This work uses the polynomial chaos framework to develop new methodologies for the simulation, parameter estimation, and control of mechanical systems with uncertainty. This study has led to new computational approaches for parameter estimation in nonlinear mechanical systems. The first approach is a polynomial-chaos based Bayesian approach in which maximum likelihood estimates are obtained by minimizing a cost function derived from the Bayesian theorem. The second approach is based on the Extended Kalman Filter (EKF). The error covariances needed for the EKF approach are computed from polynomial chaos expansions, and the EKF is used to update the polynomial chaos representation of the uncertain states and the uncertain parameters. The advantages and drawbacks of each method have been investigated. This study has demonstrated the effectiveness of the polynomial chaos approach for control systems analysis. For control system design the study has focused on the LQR problem when dealing with parametric uncertainties. The LQR problem was written as an optimality problem using Lagrange multipliers in an extended form associated with the polynomial chaos framework. The solution to the Hâ problem as well as the H2 problem can be seen as extensions of the LQR problem. This method might therefore have the potential of being a first step towards the development of computationally efficient numerical methods for Hâ design with parametric uncertainties. I would like to gratefully acknowledge the support provided for this work under NASA Grant NNL05AA18A.