Optimization of Reactive Systems

Background: The increasing demand for optimization in process control of reactive systems necessitates the development of fast and reliable software for the numerical computation of optimal controls taking the special structure of the chemical systems into account. We work on new algorithms based on partially reduced SQP methods for computation of optimal controls. This method is coupled with packages simulating the reactive system.
Project: The SQP method has been applied to homogeneous reaction systems. Computational tools have been developed to optimize yields and selectivities in continuous stirred tank reactors (CSTR) and plug flow tubular reactors (PFTR). Two chemical systems have been studied: (1) homogeneous oxidative coupling of methane to ethylene, (2) formation of ketene from acetic acid. In these systems, the time dependent temperature profiles and the residence times of the reactive mixture in the chemical reactor are calculated to achieve the maximum amount of the desired chemical product.
        In a second project, we have been working on the application of optimization methods on chemically reacting flows such as a stagnation point flow that is simulated by a transient one-dimensional  model.

Co-workers: Marianne von Schwerin, Oliver Großhans

Collaboration: Volker Schulz (Uni Trier), H.-G. Bock (Uni Heidelberg)

Funding: SFB 358, Volkswagen-Stiftung

Further information:

  • M. von Schwerin, O. Deutschmann, V. Schulz.  Process Optimization of Reactive Systems by Partiallly Reduced SQP Methods. Computers & Chemical Engineering 24 (2000) 89-97.
  • V. Schluz , O. Deutschmann.  Process Optimization of Reactive Systems Modeled by Elementary Reactions, In: Scientific Computing in Chemical Engineering II. Simulation, Image Processing, Optimization, and Control. F. Keil, W. Mackens, H. Voß, J. Werther (Eds.). p. 354-361, Springer, 1999.