Abstract

RIVERO, Pastor  and  HERRERA, Rafael. Analysis of Polymerization Kinetic Models through Mathematical Simulation. Inf. tecnol. [online]. 2008, vol.19, n.4, pp.25-34. ISSN 0718-0764.  http://dx.doi.org/10.4067/S0718-07642008000400005.

This work aims to explain the usefulness of mathematical simulation of polymerization systems for increasing our insight on their kinetics. For illustrative purposes, two examples are described where some topic of the reaction mechanism has been established or clarified by means of an analysis by simulation. The first example is on the model development problem. The kinetics of copolymerization of monomers that form electron donor-acceptor complexes is considered. From the analysis of this kind of systems, it was possible to develop a terpolymerization model. In a second example, it is outlined a kinetic model for the anionic polymerization of styrene initiated by alkyllithium. From the analysis by simulation of this polymerization system, the hypotheses of participation of initiator-polymer cross aggregates in initiation reactions is established. This novel kinetic scheme allows explaining the acceleration of initiation reaction and the evolution of polymer molecular weight averages.

Keywords : polymerization kinetics; simulation; anionic polymerization; alkyllithium aggregates.

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