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| - Heuristic Search Algorithms for the Determination of Rate Constants and ReactionMechanisms from Limited Concentration Data
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| - We present a chemical kinetics search algorithm that can be used to predict rate constants and reactionorders for chemical reactions from a limited set of concentration versus time data. The algorithm is basedon the functional optimization of a well-defined error function. This error function is defined as the squareddifference between the known set of limited concentration vs time data and the concentrations that arecomputed from a postulated set of rate constants and reaction orders. The best sets of rate constants andreaction orders are found by minimizing this error function. The error function contains many local minima,and therefore a heuristic search algorithm is used to find a useful local minimum in the error function. Inthis work we critically compare the performance of the chemical kinetics search algorithm when two differentheuristic optimization schemes are used: the Genetic Algorithm and Simulated Annealing. We test thesearch algorithm on three types of chemical reactions: a consecutive reaction with a reversible step, aparallel reaction, and a reaction that represents the chemical fate of a pollutant in the environment.
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