S. Beuermann, M. Buback, M. Drache, D. Nelke, G. Schmidt-Naake

Solvation of poly(methyl acrylate) and poly(vinyl acetate) by CO₂ studied via atomistic Monte Carlo simulation techniques

e-polymers, no. 002 (2004)

The differences in solubility of poly(vinyl acetate) PVAc and poly(methyl acrylate) PMA were addressed by applying atomistic Monte Carlo simulation techniques. Polymer segments consisting of nine monomer units serve as model compounds for polymer chains. As a measure of intermolecular interactions with the solvent environment, cohesion energies of the polymer segments embedded in either the corresponding monomer or in CO₂ were calculated. Only in case of PMA segments in a CO₂ environment, specific interactions between polymer segments were identified. This finding is in agreement with experimental results on phase behavior measurements and propagation kinetics.