Abstract
Solubility of propene monomer in isotactic polypropylene (i-PP) and syndiotactic polypropylene (s-PP) is investigated using Gibbs ensemble MC simulation. Tacticity was found to influence the solubility with propene having higher solubility in i-PP. The higher solubility is explained by the more favorable interaction of the propene molecules with i-PP. By analyzing the pair correlation functions of propene with PP it was found that propene favors being in the neighborhood of the PP side methyl groups. In addition, it was found that the propene two end segments orient themselves so that they can be in the proximity of the side methyls. This study provides insight into the effect of tacticity and molecular architecture on solubility in polymers.
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