In this work, integrated process design and control of reactive distillation processes is considered through a computer-aided framework. First, a set of simple design methods for reactive distillation column that are similar in concept to non-reactive distillation design methods are extended to designcontrol of reactive distillation columns. These methods are based on the element concept where the reacting system of compounds is represented as elements. When only two elements are needed to represent the reacting system of more than two compounds, a binary element system is identified. It is shown that the same design-control principles that apply to a non-reacting binary system of compounds are also valid for a reactive binary system of elements for distillation columns. Application of this framework shows that designing the reactive distillation process at the maximum driving force results in a feasible and reliable design of the process as well as the controller structure. Topical Heading: Process Systems Engineering

In this article, a kinetic model for the enzymatic transesterification of rapeseed oil with methanol using Callera™ Trans L (a liquid formulation of a modified Thermomyces lanuginosus lipase) was developed from first principles. We base the model formulation on a Ping-Pong Bi-Bi mechanism. Methanol inhibition, along with the interfacial and bulk concentrations of the enzyme was also modeled. The model was developed to describe the effect of different oil compositions, as well as different water, enzyme, and methanol concentrations, which are relevant conditions needed for process evaluation, with respect to the industrial production of biodiesel. The developed kinetic model, coupled with a mass balance of the system, was fitted to and validated on experimental results for the fed-batch transesterification of rapeseed oil. The confidence intervals of the parameter estimates, along with the identifiability of the model parameters were presented. The predictive capability of the model was tested for a case using 0.5% (wt. Enzyme/wt. Oil), 0.5% (wt. Water /wt. Oil) and feeding 1.5 times the stoichiometric amount of methanol in total over 24 h. For this case, an optimized methanol feeding profile that constrains the amount of methanol in the reactor was computed and the predictions experimentally validated. Monte-Carlo simulations were then used to characterize the effect of the parameter uncertainty on the model outputs, giving a biodiesel yield, based on the mass of oil, of 90.8 ± 0.55 mass %.

Iterative Feedback Tuning constitutes an attractive control loop tuning method for processes in the absence of an accurate process model. It is a purely data driven approach aiming at optimizing the closed loop performance. The standard formulation ensures an unbiased estimate of the loop performance cost function gradient with respect to the control parameters. This gradient is important in a search algorithm. The extension presented in this paper further ensures informative data to improve the convergence properties of the method and hence reduce the total number of required plant experiments especially when tuning for disturbance rejection. Informative data is achieved through application of an external probing signal in the tuning algorithm. The probing signal is designed based on a constrained optimization which utilizes an approximate black box model of the process. This model estimate is further used to guarantee nominal stability and to improve the parameter update using a line search algorithm for determining the iteration step size. The proposed algorithm is compared to the classical formulation in a simulation study of a disturbance rejection problem. This type of problem is notoriously difficult for Iterative Feedback Tuning due to the lack of excitation from the reference.

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In this work, integrated process design and control of reactive distillation processes that involve multiple elements (more than two) is addressed through a computer-aided hierarchical decomposition-based framework. Multiple elements are encountered for reactive systems when four or more compounds (including inert compounds) are encountered. The reactive distillation design methods and tools which are similar in concept to design of binary non-reactive distillations and binary reactive distillations are used for design of multi-element reactive distillation processes, such as driving force approach. The methods that are used in this work are based on equivalent binary element concept. This concept provides the representation of a multi-element system in terms of two key elements, light key and heavy key elements. First, the reactive distillation column is designed using the equivalent binary element driving force approach. Next, through analytical, steady-state and closed-loop dynamic analysis it is verified that the control structure, disturbance rejection and energy requirement of the reactive distillation column is better than any other operation point that is not at the maximum driving force. Furthermore, it is shown that the design at the maximum driving force can be both controlled using simple controllers such as PI as well as advanced controllers such as MPC.