Optimization Algorithms for Hierarchical Problems, with Applications to Nanoporous Materials

Abstract

The research focuses on the modeling and optimization of nanoporous materials. In systems with hierarchical structure that we consider, the physics changes as the scale of the problem is reduced and it can be important to account for physics at the fine level to obtain accurate approximations at coarser levels. For example, nanoporous materials hold promise for energy production and storage. A significant issue is the fabrication of channels within these materials to allow rapid diffusion through the material. One goal of our research is to apply optimization methods to the design of nanoporous materials. Such problems are large and challenging, with hierarchical structure that we believe can be exploited, and with a large range of important scales, down to atomistic. This requires research on large-scale optimization for systems that exhibit different physics at different scales, and the development of algorithms applicable to designing nanoporous materials for many important applications in energy production, storage, distribution, and use. Our research has two major research thrusts. The first is hierarchical modeling. We plan to develop and study hierarchical optimization models for nanoporous materials. The models have hierarchical structure, and attempt to balance the conflicting aims of model fidelity and computational tractability. In addition, more » we analyze the general hierarchical model, as well as the specific application models, to determine their properties, particularly those properties that are relevant to the hierarchical optimization algorithms. The second thrust was to develop, analyze, and implement a class of hierarchical optimization algorithms, and apply them to the hierarchical models we have developed. We adapted and extended the optimization-based multigrid algorithms of Lewis and Nash to the optimization models exemplified by the hierarchical optimization model. This class of multigrid algorithms has been shown to be a powerful tool for solving discretized optimization models. Our optimization models are multi-level models, however. They are more general, involving different governing equations at each level. A major aspect of this project was the development of flexible software that can be used to solve a variety of hierarchical optimization problems. « less