Simulation der radikalischen Polymerisation von Vinylacetat im Lösungsmittel (English shop)

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In this work, a kinetic model for the polymerization of vinyl acetate was developed on the basis of literature data and successfully validated with six industrially relevant experiments. Despite high solids contents and diffusion-controlled termination reactions, the model was able to represent molar mass distributions, solids contents and residual monomer contents realistically and robustly.

The simulated polymer molecules were subsequently examined with respect to their microstructure using a purpose-developed saponification program. It became apparent that neighbouring-group effects alone cannot sufficiently explain saponification. Instead, diffusion models based on FICK’s laws proved suitable for realistically describing the distributions of the degree of hydrolysis and the conversion-time curves. Through model extensions, an almost ideal agreement with experimental data was achieved.

In addition, geometric effects in OH block formation as well as molar mass distributions after saponification and reacetylation could be simulated correctly. Overall, the developed model enables a comprehensive simulation of the production of polyvinyl alcohol (pVA) with any desired degree of hydrolysis, including relevant microstructural properties.