An integrated approach for model building, maintenance, reduction and updating in complex dynamic chemical systems

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Process systems engineering is concerned with the development and updating of dynamic models, and the use of these models for monitoring, control and optimization. Complex systems present many challenges to the application of standard methods for each of objectives. Complexity itself arises from many sources, including the multiscale or distributed nature of processes, their networked structure, the presence of populations or ensembles of units in the system, or the sheer number of variables in the system. The specific problems complex systems pose are of three kinds: computational and numerical issues in applying standard techniques of analysis (for model updating, estimation, monitoring, optimization and control) to models of such size and scale, incomplete understanding of the physics (and/or chemistry) leading to difficulty in constructing fundamental models in the first place, and the difficulty in obtaining and interpreting meaningful data from sensors for such systems.In the past, our research has addressed examples of these challenges in various application areas, including developing methods for model updating and estimation suitable for large-scale systems, the development of hybrid pseudo-kinetic models for complex chemical systems, and the development of techniques for surrogate modeling and uncertainty propagation in reservoir modeling and prediction. In the research program outlined in this proposal, we take the first steps towards developing a general research framework for addressing the challenges of building hybrid or gray-box models for systems where we have incomplete knowledge to build a fundamental model, for fusing information from multiple sensors and reconciling them with the developed models, and the development of model reduction methods for reducing the difficulty of analysis of system characteristics in complex systems.The expected contributions arising from the proposed program have the potential to significantly advance the state of the art in development of process systems engineering techniques for complex systems; in addition, these techniques will find applicability in a wide variety of application areas under investigation in my research, including froth flotation, coal and petroleum reservoir modeling and estimation, optimization and control of catalysts and catalytic processes, thermal upgrading of bitumen, carbon dioxide fixation and biofuel production using microalgae, and chemometric interpretation of on-line spectroscopic data.