Simulation study on the co-polymerization of vinyl acetate between ethylene

Abstract

Vinyl acetate-ethylene copolymer is an important chemical product, which is formed by the polymerization of vinyl acetate and ethylene, which involves complex reactions and lacks kinetic parameters. Based on the Density Functional Theory method, we constructed molecular models of vinyl acetate-ethylene propagation, ethylene–vinyl acetate propagation, vinyl acetate-vinyl acetate propagation and ethylene-methanol chain transfer. Based on the fitted kinetic parameters, we used process simulation aiming at the VAE product with 80% vinyl acetate content. We found that due to the continuous feeding of reactants and discharge of products, the side reactions have a little effect on the polymerization process, and the Polymer Dispersity Index of polymerization products is lower. In general, the batch operation is more conducive to chemical reactions requiring complete conversion, while the continuous operation is more suitable for the synthesis of products with stable quality due to the small relative molecular weight dispersion of polymerization products.