Efficient Nonlinear Optimization with Rigorous Models for Large Scale Industrial Chemical Processes

Large scale nonlinear programming (NLP) has proven to be an effective framework for obtaining profit gains through optimal process design and operations in chemical engineering. While the classical SQP and Interior Point methods have been successfully applied to solve many optimization problems, the focus of both academia and industry on larger and more complicated problems requires further development of numerical algorithms which can provide improved computational efficiency. The primary purpose of this dissertation is to develop effective problem formulations and an advanced numerical algorithms for efficient solution of these challenging problems. As problem sizes increase, there is a need for tailored algorithms that can exploit problem specific structure. Furthermore, computer chip manufacturers are no longer focusing on increased clock-speeds, but rather on hyperthreading and multi-core architectures. Therefore, to see continued performance improvement, we must focus on algorithms that can exploit emerging parallel computing architectures. In this dissertation, we develop an advanced parallel solution strategy for nonlinear programming problems with block-angular structure. The effectiveness of this and modern off-the-shelf tools are demonstrated on a wide range of problem classes. Here, we treat optimal design, optimal operation, dynamic optimization, and parameter estimation. Two case studies (air separation units and heat-integrated columns) are investigated to deal with design under uncertainty with rigorous models. For optimal operation, this dissertation takes cryogenic air separation units as a primary case study and focuses on formulations for handling uncertain product demands, contractual constraints on customer satisfaction levels, and variable power pricing. Multiperiod formulations provide operating plans that consider inventory to meet customer demands and improve profits. In the area of dynamic optimization, optimal reference trajectories are determined for load changes in an air separation process. A multiscenario programming formulation is again used, this time with large-scale discretized dynamic models. Finally, to emphasize a different decomposition approach, we address a problem with significant spatial complexity. Unknown water demands within a large scale city-wide distribution network are estimated. This problem provides a different decomposition mechanism than the multiscenario or multiperiod problems; nevertheless, our parallel approach provides effective speedup