Abstract

We develop and implement an algorithm for identifying the optimal conditions of catalytic reactions. The algorithm comprises: (i) a mathematical model of the chemical reaction, (ii) an analysis of the sensitivity of kinetic parameters, (iii) the construction of a compact kinetic model, (iv) the identification of optimization criteria for reaction conditions, (v) the determination of variable parameters, and (vi) the setup and solution of multi-objective optimization and optimal control problems. We use the constructed algorithm to model and optimize the catalytic reaction of dimethyl carbonate with alcohols. A compact kinetic model of this reaction is then applied to establish some optimization criteria, such as product yield and profitability criterion. We pose and solve the problems of multi-objective optimization and optimal control for the reaction conditions. For solving the optimal control problem, we suggest reducing the optimization procedure to a nonlinear programming problem. Finally, we determine the optimal conditions for attaining the specified criteria.

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