An evolutionary approach to reactivity ratios prediction

MONETT,D.; MENDEZ,J.A.; ABRAHAM,G.A.; GALLARDO,A.; SAN ROMAN,J

MACROMOLECULAR THEORY AND SIMULATIONS

John Wiley & Sons, Inc.

Lugar: New York, USA; Año: 2002 vol. 11 p. 525 - 532

1022-1344

Here we apply evolutionary techniques to the calculation of copolymerization reactivity ratios from an inverse problem perspective. To estimate monomer reactivity ratios, we take into account the main aspects of both inverse problems and evolutionary computation techniques. Copolymers of methyl methacrylate (MMA) and a-tocopheryl methacrylate (MVE) were prepared by free radical copolymerization in dioxane solution using AIBN as the initiator. The reactivity ratios of both monomers were calculated according to the general copolymerization equation using the Fineman-Röss and Kelen-Tüdos linearization methods, as well as the Tidwell-Mortimer non-linear least-squares treatment. Reactivity ratios were compared with three different simulations of an evolutionary approach that implements a Genetic Algorithm. The reactivity ratios obtained with these three simulations were similar, the values being rMMA = 0.92 and rMVE= 1.00. Results obtained with the application of evolutionary techniques demonstrate high-quality solutions and show the convenient use by estimating monomer reactivity ratios in MMA-co-MVE, a chain addition copolymerization system with potential biomedical applications. The numerous advantages of genetic parameters, performance, and major features of Genetic Algorithms, are also discussed.