Modelling/simulation of elaboration and properties of emulsion copolymers

Abstract

Copolymerization is a usual way to adapt a polymer to a specific end-use. Indeed, the choice of the co-monomers will allow to provide it with the chemical functionality and mechanical characteristics required. The quality of the final product then will be dependent upon the monomers and the polymerization process. Modelling and computer simulation have revealed to be a very useful quantitative tool to optimize the manufacturing of water-born (as by emulsion polymerization) polymers. The final properties of the polymer material are not, actually, only controlled by the overall chemical composition but rathermore by the distribution of the monomer units along the polymer chains (microstructure) and by the complexity of the mixture of all these copolymer macromolecules. The approach is as follows: i) investigation of the mechanism of the monomer transformation into polymers ; ii) determining microstructure iii) establish a quantitative relationship between Polymerization Process — Structure- Properties (Tg, e.g.) ; iv) develop a software for simulation, based on these theoretical studies ; v) apply this software to optimize the choice of monomers and polymerization process: Control, for instance, of the monomer additions This approach of the elaboration of polymer in heterogeneous media (emulsion) has been applied to many systems, in close connection with industrial objectives: Vinyl acetate, acrylics, styrene and to the functionalization, as well as to more complex polymers as high impact ABS. In addition, such softwares are utilized in industry to improve the knowledge of this quite complex polymerization and for a better control of the emulsion polymer manufacturing.