Reaction mechanism simplification using mixed-integer nonlinear programming
For large, complex reacting systems, computational efficiency becomes a critical issue in process simulation, optimization, and model-based control. Mechanism simplification is often a necessity to improve computational speed. We present a novel approach to reaction mechanism simplification that formulates the model reduction problem as a mixed-integer nonlinear programming problem and solves it using DICOPT + + (discrete and continuous optimizer). Two formulations of the mechanism simplification problem are considered, one involving the elimination of reactions and the other the elimination of species. Both steady-state and dynamic problem formulations are developed. Solutions for example problems having six reactions and six species are presented. (C) 2000 Elsevier Science Ltd. All rights reserved.
reaction mechanism simplification mixed-integer nonlinear programming computational efficiency model-based control