Determination of the kinetic constants of a chemical reaction in heterogeneous phase using parameterized metaheuristics

摘要

Kinetic parameters of a chemical reaction can be determined using numerical metods by integrating the equation of the reaction rate. For example, the reaction in the human stomach when neutralizing the acid with an antacid tablet can be simulated by integrating the equation for the dissolution rate of calcium carbonate present in the tablet together with the joint resolution of the balances for determining at any time the concentration of all species present in the solution. So, there is a classical optimization problem to determine the values of.the kinetic parameters that best fit with the experimental data for a given reaction mechanism. The optimization problem can be afforded with metaheuristic methods. To obtain a satisfactory metaheuristic it is necessary to develop and experiment with various methods and to tune each for the problem. The use of a unified parameterized scheme for metaheuristics facilitates the development of metaheuristics and their application. In this paper the application of parameterized metaheuristics to the problem of determination of kinetic parameters is analysed. Local and global search methods (GRASP, Tabu Search, Genetic algorithm and Scatter Search) and combinations of them are applied for the simulation of the above-mentioned reaction. The use of a parameterized metaheuristic scheme allows us to easily experiment and tune different metaheuristics, so improving the results obtained with a basic optimization method.