Modeling and optimization of process systems for unconventional technologies and feedstocks




Tsay, Calvin

Journal Title

Journal ISSN

Volume Title



In the present era, the petrochemical/chemical process industries must adapt to unconventional feedstocks and energy sources, in order to keep pace with increased competition, regulatory pressure, and changing markets. However, developing processes compatible with these changes requires deviating from traditional and accepted process design and operation paradigms. This dissertation addresses fundamental challenges related to this transition from three angles: incorporation of custom (and detailed) models into process design, integration of variable operation with process design, and optimization of transient process operations. The first part of the dissertation introduces a framework for modeling, simulation, and optimization of process flowsheets incorporating highly detailed physical models of important and complex process units, termed “multi-resolution flowsheets”. The framework relies on pseudo-transient continuation as a numerical method and allows for the robust optimization of large-scale process models. Several case studies demonstrate the method, including process flowsheets featuring both intensified (e.g., dividing-wall distillation column, multistream heat exchanger) and unconventional (e.g., quenched reactor, packed column for carbon capture) process units. Furthermore, these results reveal significant benefits of considering the added level of detail at the design stage. Finally, an avenue is presented to accelerate the convergence of the pseudo-transient method, which is especially important for the large-scale models considered. In the second part of the dissertation, the focus shifts to process design optimization for variable operation, or optimization under uncertainty. Here, I present a method for process design that considers the effect of uncertain physical parameters (assumed to follow continuous probability distributions), using a formulation that exploits the semi-infinite nature of dynamic optimization. I compare the method to traditional “scenario-based” approaches using both theoretical analyses and multiple case studies. In addition to demonstrating the effectiveness of the proposed method, these case studies also emphasize the importance of considering several practically relevant uncertainties during process design. The final part of the dissertation examines explicit consideration of process dynamics for operational optimization. First, I examine periodic (dynamically intensified) processes, which operate at a cyclic steady state. I present a pseudo-transient method for robust optimization of fully discretized dynamic process models, and I present an approach for implementing cyclic conditions based on their fundamental relation to material/energy recycle loops. Lastly, I propose a framework for optimal production scheduling in fast changing market situations. Towards this end, I show how data-driven dynamic models can represent the behavior of a set of scheduling-relevant (physical or latent) variables. A method is also given for executing scheduling calculations using these models, and the framework is demonstrated by considering the demand response operation of both simulated and real-world air separation units.


LCSH Subject Headings